CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190206_p7 (2532382)

Formula C₄₃H₇₇N₅O₉P

MW 839.08

InChIKey RTLHEVRZYMHEQH-OQDPHYTQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 135

Number_Heavy_Atoms 58

Number_Rings 2

Number_Bonds 136

Rotat_Bonds 29

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 14

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 5.76

logP 4.8874

PSA 167.06

MR 235.614

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -359.00958

PM7_Total_Energy_ev -10083.13812

PM7_Electronic_Energy_ev -149291.69743

PM7_Dipole_Debye 12.26114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.888

PM7_LUMO_Energy_ev -3.227

PM7_COSMO_Area_square_ang 694.97

PM7_COSMO_Volue_cubic_ang 1113.75

PM7_Electron_Affinity_ev 3.227

PM7_Ionization_Energy_ev 10.888

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -7.0575

PM7_Electronigativity_ev 7.0575

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 6.501541084714789

OPENEYE_Name [(1~{S})-1-[[(1~{S})-1-[[(1~{S},2~{R})-4-[(2~{S})-2-[(1~{R},2~{R})-3-[[(1~{R})-1-diethoxyphosphoryl-2-phenyl-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-dimethyl-ammonium

SMILES c1ccc(cc1)CC(NC(=O)C(C)C(C2CCCN2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)[NH+](C)C)C)OC)OC)P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)([C@@H](NC(=O)[C@@H]([C@H]([C@@H]1CCCN1C(=O)C[C@H]([C@@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH+](C)C)C(C)C)C)[C@H](CC)C)OC)OC)C)Cc1ccccc1)OCC

InChI 1/C43H76N5O9P/c1-15-30(8)39(47(12)43(52)37(28(4)5)45-42(51)38(29(6)7)46(10)11)34(54-13)27-36(49)48-25-21-24-33(48)40(55-14)31(9)41(50)44-35(26-32-22-19-18-20-23-32)58(53,56-16-2)57-17-3/h18-20,22-23,28-31,33-35,37-40H,15-17,21,24-27H2,1-14H3,(H,44,50)(H,45,51)/p+1/fC43H77N5O9P/h44-46H/q+1

InChI_3D 1S/C43H76N5O9P/c1-15-30(8)39(47(12)43(52)37(28(4)5)45-42(51)38(29(6)7)46(10)11)34(54-13)27-36(49)48-25-21-24-33(48)40(55-14)31(9)41(50)44-35(26-32-22-19-18-20-23-32)58(53,56-16-2)57-17-3/h18-20,22-23,28-31,33-35,37-40H,15-17,21,24-27H2,1-14H3,(H,44,50)(H,45,51)/p+1/t30-,31+,33-,34+,35+,37-,38-,39-,40+/m0/s1

AuxInfo 1/1/N:15,16,17,21,22,19,20,23,18,25,26,24,28,27,31,32,33,1,2,3,11,4,5,12,13,29,30,39,38,40,34,6,14,42,43,7,36,35,41,37,8,9,10,46,45,48,47,44,49,50,51,52,53,55,54,56,57,58/E:(2,3)(4,5)(6,7)(10,11)(16,17)(19,20)(22,23)(56,57)/F:m/E:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;;;;;;;;;;;;;;;s6;s7;s15;s16;s17;s8s18;s9;s10;s14s34;s19s20s35;s21s22s36;s23s31;s40;s30s41;s29;s7s13s14;s9s36;s8s43;s10s24s41;s25s26s35;d7;d8;d9;d10;;s27s37;s28s42;s32;s33;s43d53s56s57;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s45;s46;s48;/rC:6.9216,5.651,0;5.9216,5.655,0;7.4232,4.7859,0;5.418,4.785,0;6.9197,3.9159,0;5.9145,3.911,0;.4981,3.2926,0;3.1806,2.1819,0;-2.4745,8.8861,0;-2.1049,6.5207,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.7026,6.2847,0;7.0082,-.1882,0;2.909,-1.282,0;2.8161,3.5483,0;-4.7068,9.0167,0;-4.3387,7.6512,0;-.2407,7.7556,0;-.6089,9.121,0;-3.4677,4.4205,0;-.6036,5.6569,0;-3.7094,10.7503,0;-2.344,11.1184,0;3.5452,.8154,0;-2.2328,2.5564,0;5.4136,3.0455,0;-.3687,3.7913,0;-3.8358,5.786,0;6.1427,.3127,0;3.4099,-.4165,0;2.3151,2.6828,0;-3.3413,9.3848,0;-1.6062,7.3875,0;1.8142,1.8173,0;-3.84,8.518,0;-1.1075,8.2543,0;-2.969,5.2873,0;-2.1022,4.7886,0;-1.2355,4.2899,0;4.9127,2.18,0;.5008,1.5426,0;-2.473,7.8861,0;4.0472,2.6809,0;-1.6036,5.6554,0;-2.8426,10.2516,0;1.3634,3.7939,0;3.1796,1.1819,0;-1.6093,9.3875,0;-3.1049,6.5191,0;3.5463,1.8154,0;2.6797,1.3164,0;-1.7341,3.4232,0;5.2773,.8136,0;3.9108,.449,0;4.4118,1.3145,0;7.172,6.0837,0;5.6726,6.0886,0;7.9232,4.7861,0;4.918,4.787,0;7.1705,3.4833,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-4.9519,5.8513,0;-4.4533,6.718,0;-5.136,6.534,0;7.2587,.2445,0;6.7578,-.621,0;7.441,-.4387,0;3.3417,-1.5324,0;2.4763,-1.0315,0;2.6585,-1.7147,0;3.2488,3.2978,0;2.3833,3.7987,0;3.0665,3.981,0;-4.4574,9.4501,0;-4.9561,8.5833,0;-5.1402,9.266,0;-3.9053,7.4019,0;-4.7721,7.9006,0;-4.588,7.2178,0;-.4901,7.3222,0;.0086,8.189,0;.1926,7.5062,0;-1.0423,9.3704,0;-.1755,8.8717,0;-.3595,9.5544,0;-3.9011,4.6698,0;-3.0343,4.1712,0;-3.717,3.9871,0;-.6028,5.1569,0;-.6043,6.1569,0;-.1036,5.6577,0;-3.9588,10.3169,0;-3.4601,11.1837,0;-4.1428,10.9996,0;-2.7774,11.3677,0;-1.9106,10.8691,0;-2.0946,11.5518,0;3.7957,1.2482,0;3.2947,.3827,0;3.978,.565,0;-1.7994,2.307,0;-2.6662,2.8057,0;-2.4821,2.123,0;4.9809,3.296,0;5.8464,2.7951,0;-.618,3.3579,0;-.1193,4.2247,0;-4.0852,5.3526,0;-3.5865,6.2194,0;5.8923,-.1201,0;6.3932,.7454,0;2.9772,-.166,0;3.8427,-.6669,0;1.8824,2.9332,0;-3.7747,9.6342,0;-1.1728,7.1381,0;1.3815,2.0678,0;-3.4066,8.2687,0;-1.5409,8.5036,0;-2.7197,5.7207,0;-2.3516,4.3552,0;-.9861,4.7233,0;5.3454,1.9296,0;-2.9056,7.6355,0;4.0477,3.1809,0;-2.4092,10.0023,0;

Duplicates CHEMBL5190206_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190206_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190206_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190206_p7.sdf

Formula	C₄₃H₇₇N₅O₉P
MW	839.08
InChIKey	RTLHEVRZYMHEQH-OQDPHYTQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	135
Number_Heavy_Atoms	58
Number_Rings	2
Number_Bonds	136
Rotat_Bonds	29
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	14
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	5.76
logP	4.8874
PSA	167.06
MR	235.614
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-359.00958
PM7_Total_Energy_ev	-10083.13812
PM7_Electronic_Energy_ev	-149291.69743
PM7_Dipole_Debye	12.26114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.888
PM7_LUMO_Energy_ev	-3.227
PM7_COSMO_Area_square_ang	694.97
PM7_COSMO_Volue_cubic_ang	1113.75
PM7_Electron_Affinity_ev	3.227
PM7_Ionization_Energy_ev	10.888
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-7.0575
PM7_Electronigativity_ev	7.0575
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	6.501541084714789
OPENEYE_Name	[(1~{S})-1-[[(1~{S})-1-[[(1~{S},2~{R})-4-[(2~{S})-2-[(1~{R},2~{R})-3-[[(1~{R})-1-diethoxyphosphoryl-2-phenyl-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)CC(NC(=O)C(C)C(C2CCCN2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)[NH+](C)C)C)OC)OC)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)([C@@H](NC(=O)[C@@H]([C@H]([C@@H]1CCCN1C(=O)C[C@H]([C@@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH+](C)C)C(C)C)C)[C@H](CC)C)OC)OC)C)Cc1ccccc1)OCC
InChI	1/C43H76N5O9P/c1-15-30(8)39(47(12)43(52)37(28(4)5)45-42(51)38(29(6)7)46(10)11)34(54-13)27-36(49)48-25-21-24-33(48)40(55-14)31(9)41(50)44-35(26-32-22-19-18-20-23-32)58(53,56-16-2)57-17-3/h18-20,22-23,28-31,33-35,37-40H,15-17,21,24-27H2,1-14H3,(H,44,50)(H,45,51)/p+1/fC43H77N5O9P/h44-46H/q+1
InChI_3D	1S/C43H76N5O9P/c1-15-30(8)39(47(12)43(52)37(28(4)5)45-42(51)38(29(6)7)46(10)11)34(54-13)27-36(49)48-25-21-24-33(48)40(55-14)31(9)41(50)44-35(26-32-22-19-18-20-23-32)58(53,56-16-2)57-17-3/h18-20,22-23,28-31,33-35,37-40H,15-17,21,24-27H2,1-14H3,(H,44,50)(H,45,51)/p+1/t30-,31+,33-,34+,35+,37-,38-,39-,40+/m0/s1
AuxInfo	1/1/N:15,16,17,21,22,19,20,23,18,25,26,24,28,27,31,32,33,1,2,3,11,4,5,12,13,29,30,39,38,40,34,6,14,42,43,7,36,35,41,37,8,9,10,46,45,48,47,44,49,50,51,52,53,55,54,56,57,58/E:(2,3)(4,5)(6,7)(10,11)(16,17)(19,20)(22,23)(56,57)/F:m/E:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;;;;;;;;;;;;;;;s6;s7;s15;s16;s17;s8s18;s9;s10;s14s34;s19s20s35;s21s22s36;s23s31;s40;s30s41;s29;s7s13s14;s9s36;s8s43;s10s24s41;s25s26s35;d7;d8;d9;d10;;s27s37;s28s42;s32;s33;s43d53s56s57;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s45;s46;s48;/rC:6.9216,5.651,0;5.9216,5.655,0;7.4232,4.7859,0;5.418,4.785,0;6.9197,3.9159,0;5.9145,3.911,0;.4981,3.2926,0;3.1806,2.1819,0;-2.4745,8.8861,0;-2.1049,6.5207,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.7026,6.2847,0;7.0082,-.1882,0;2.909,-1.282,0;2.8161,3.5483,0;-4.7068,9.0167,0;-4.3387,7.6512,0;-.2407,7.7556,0;-.6089,9.121,0;-3.4677,4.4205,0;-.6036,5.6569,0;-3.7094,10.7503,0;-2.344,11.1184,0;3.5452,.8154,0;-2.2328,2.5564,0;5.4136,3.0455,0;-.3687,3.7913,0;-3.8358,5.786,0;6.1427,.3127,0;3.4099,-.4165,0;2.3151,2.6828,0;-3.3413,9.3848,0;-1.6062,7.3875,0;1.8142,1.8173,0;-3.84,8.518,0;-1.1075,8.2543,0;-2.969,5.2873,0;-2.1022,4.7886,0;-1.2355,4.2899,0;4.9127,2.18,0;.5008,1.5426,0;-2.473,7.8861,0;4.0472,2.6809,0;-1.6036,5.6554,0;-2.8426,10.2516,0;1.3634,3.7939,0;3.1796,1.1819,0;-1.6093,9.3875,0;-3.1049,6.5191,0;3.5463,1.8154,0;2.6797,1.3164,0;-1.7341,3.4232,0;5.2773,.8136,0;3.9108,.449,0;4.4118,1.3145,0;7.172,6.0837,0;5.6726,6.0886,0;7.9232,4.7861,0;4.918,4.787,0;7.1705,3.4833,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-4.9519,5.8513,0;-4.4533,6.718,0;-5.136,6.534,0;7.2587,.2445,0;6.7578,-.621,0;7.441,-.4387,0;3.3417,-1.5324,0;2.4763,-1.0315,0;2.6585,-1.7147,0;3.2488,3.2978,0;2.3833,3.7987,0;3.0665,3.981,0;-4.4574,9.4501,0;-4.9561,8.5833,0;-5.1402,9.266,0;-3.9053,7.4019,0;-4.7721,7.9006,0;-4.588,7.2178,0;-.4901,7.3222,0;.0086,8.189,0;.1926,7.5062,0;-1.0423,9.3704,0;-.1755,8.8717,0;-.3595,9.5544,0;-3.9011,4.6698,0;-3.0343,4.1712,0;-3.717,3.9871,0;-.6028,5.1569,0;-.6043,6.1569,0;-.1036,5.6577,0;-3.9588,10.3169,0;-3.4601,11.1837,0;-4.1428,10.9996,0;-2.7774,11.3677,0;-1.9106,10.8691,0;-2.0946,11.5518,0;3.7957,1.2482,0;3.2947,.3827,0;3.978,.565,0;-1.7994,2.307,0;-2.6662,2.8057,0;-2.4821,2.123,0;4.9809,3.296,0;5.8464,2.7951,0;-.618,3.3579,0;-.1193,4.2247,0;-4.0852,5.3526,0;-3.5865,6.2194,0;5.8923,-.1201,0;6.3932,.7454,0;2.9772,-.166,0;3.8427,-.6669,0;1.8824,2.9332,0;-3.7747,9.6342,0;-1.1728,7.1381,0;1.3815,2.0678,0;-3.4066,8.2687,0;-1.5409,8.5036,0;-2.7197,5.7207,0;-2.3516,4.3552,0;-.9861,4.7233,0;5.3454,1.9296,0;-2.9056,7.6355,0;4.0477,3.1809,0;-2.4092,10.0023,0;
Duplicates	CHEMBL5190206_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190206_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190206_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190206_p7.sdf