CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195356_p7 (2538060)

Formula C₄₁H₇₁N₄O₈

MW 748.03

InChIKey SFXKEJBUVQPGJV-YTLATHPBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 124

Number_Heavy_Atoms 53

Number_Rings 2

Number_Bonds 125

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.68

logP 3.0823

PSA 139.15

MR 214.611

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.68606

PM7_Total_Energy_ev -9096.93489

PM7_Electronic_Energy_ev -127381.10651

PM7_Dipole_Debye 23.26571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.832

PM7_LUMO_Energy_ev -3.843

PM7_COSMO_Area_square_ang 655.58

PM7_COSMO_Volue_cubic_ang 1015.19

PM7_Electron_Affinity_ev 3.843

PM7_Ionization_Energy_ev 10.832

PM7_Energy_Gap_ev 6.989

PM7_Global_Hardness_ev 3.4945

PM7_Global_Softness_ev 0.28616397195593074

PM7_Chemical_Potential_ev -7.3375

PM7_Electronigativity_ev 7.3375

PM7_Back_Donation_Energy_ev -0.873625

PM7_Electrophilicity_ev 7.703377629131492

OPENEYE_Name [(1~{S})-1-[[(1~{S},2~{S})-1-[[(1~{S},2~{R})-4-[(2~{S})-2-[(1~{R},2~{R})-3-[(1~{S})-1-benzyl-2-hydroxy-ethoxy]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]-dimethyl-ammonium

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

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

InChI 1/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-31(25-46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)/p+1/fC41H71N4O8/h42-43H/q+1

InChI_3D 1S/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-31(25-46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)/p+1/t27-,28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1

AuxInfo 1/1/N:15,16,18,19,20,21,17,23,24,22,26,25,29,30,1,2,3,11,4,5,12,13,27,28,31,36,37,38,34,6,40,14,41,7,33,32,39,35,8,9,10,43,45,44,42,50,46,47,48,49,53,52,51/E:(3,4)(8,9)(16,17)(19,20)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;;;;;;;;;;;;;s6;s7;s15;s16;;s8;s9;s10s17;s14s34;s18s19s32;s20s29s33;s21s30;s38;s27s31;s28s39;s7s13s14;s8s33;s9s22s39;s23s24s32;d7;d8;d9;d10;s31;s10s40;s25s35;s26s41;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;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s43;s50;s45;/rC:4.8268,8.7513,0;3.8268,8.7553,0;5.3284,7.8862,0;3.3233,7.8853,0;4.8249,7.0162,0;3.8198,7.0113,0;.4981,3.2926,0;-2.4745,8.8861,0;-2.1049,6.5207,0;2.8161,3.5483,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.1102,9.9878,0;-4.7026,6.2847,0;3.1806,2.1819,0;-4.7068,9.0167,0;-4.3387,7.6512,0;-.2407,7.7556,0;-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;3.3188,6.1458,0;-.3687,3.7913,0;-.6089,9.121,0;-3.8358,5.786,0;1.9524,5.7812,0;-3.3413,9.3848,0;-1.6062,7.3875,0;2.3151,2.6828,0;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;2.8179,5.2803,0;-1.2355,4.2899,0;.5008,1.5426,0;-2.473,7.8861,0;-1.6036,5.6554,0;-2.8426,10.2516,0;1.3634,3.7939,0;-1.6093,9.3875,0;-3.1049,6.5191,0;3.8161,3.5472,0;1.0869,6.2822,0;2.317,4.4148,0;2.6797,1.3164,0;-1.7341,3.4232,0;5.0773,9.184,0;3.5779,9.1889,0;5.8284,7.8864,0;2.8233,7.8873,0;5.0757,6.5836,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.5436,10.2372,0;.3232,9.7385,0;.1392,10.4212,0;-4.9519,5.8513,0;-4.4533,6.718,0;-5.136,6.534,0;3.4311,2.6146,0;2.9302,1.7491,0;3.6134,1.9314,0;-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;.0086,8.189,0;-.4901,7.3222,0;.1926,7.5062,0;-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;2.8861,6.3963,0;3.7516,5.8954,0;-.618,3.3579,0;-.1193,4.2247,0;-1.0423,9.3704,0;-.1755,8.8717,0;-4.0852,5.3526,0;-3.5865,6.2194,0;2.2029,6.214,0;1.702,5.3485,0;-3.7747,9.6342,0;-1.1728,7.1381,0;1.8824,2.9332,0;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;3.2507,5.0299,0;-.9861,4.7233,0;-2.9056,7.6355,0;1.0875,6.7822,0;-2.4092,10.0023,0;

Duplicates CHEMBL5195356_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195356_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195356_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195356_p7.sdf

Formula	C₄₁H₇₁N₄O₈
MW	748.03
InChIKey	SFXKEJBUVQPGJV-YTLATHPBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	124
Number_Heavy_Atoms	53
Number_Rings	2
Number_Bonds	125
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.68
logP	3.0823
PSA	139.15
MR	214.611
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.68606
PM7_Total_Energy_ev	-9096.93489
PM7_Electronic_Energy_ev	-127381.10651
PM7_Dipole_Debye	23.26571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.832
PM7_LUMO_Energy_ev	-3.843
PM7_COSMO_Area_square_ang	655.58
PM7_COSMO_Volue_cubic_ang	1015.19
PM7_Electron_Affinity_ev	3.843
PM7_Ionization_Energy_ev	10.832
PM7_Energy_Gap_ev	6.989
PM7_Global_Hardness_ev	3.4945
PM7_Global_Softness_ev	0.28616397195593074
PM7_Chemical_Potential_ev	-7.3375
PM7_Electronigativity_ev	7.3375
PM7_Back_Donation_Energy_ev	-0.873625
PM7_Electrophilicity_ev	7.703377629131492
OPENEYE_Name	[(1~{S})-1-[[(1~{S},2~{S})-1-[[(1~{S},2~{R})-4-[(2~{S})-2-[(1~{R},2~{R})-3-[(1~{S})-1-benzyl-2-hydroxy-ethoxy]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-propyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)CC(CO)OC(=O)C(C)C(C2CCCN2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)CC)NC(=O)C(C(C)C)[NH+](C)C)C)OC)OC
Canonical_SMILES	OC[C@@H](OC(=O)[C@@H]([C@H]([C@@H]1CCCN1C(=O)C[C@H]([C@@H](N(C(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]([NH+](C)C)C(C)C)C)[C@H](CC)C)OC)OC)C)Cc1ccccc1
InChI	1/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-31(25-46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)/p+1/fC41H71N4O8/h42-43H/q+1
InChI_3D	1S/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-31(25-46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)/p+1/t27-,28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1
AuxInfo	1/1/N:15,16,18,19,20,21,17,23,24,22,26,25,29,30,1,2,3,11,4,5,12,13,27,28,31,36,37,38,34,6,40,14,41,7,33,32,39,35,8,9,10,43,45,44,42,50,46,47,48,49,53,52,51/E:(3,4)(8,9)(16,17)(19,20)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;;;;;;;;;;;;;s6;s7;s15;s16;;s8;s9;s10s17;s14s34;s18s19s32;s20s29s33;s21s30;s38;s27s31;s28s39;s7s13s14;s8s33;s9s22s39;s23s24s32;d7;d8;d9;d10;s31;s10s40;s25s35;s26s41;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;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s43;s50;s45;/rC:4.8268,8.7513,0;3.8268,8.7553,0;5.3284,7.8862,0;3.3233,7.8853,0;4.8249,7.0162,0;3.8198,7.0113,0;.4981,3.2926,0;-2.4745,8.8861,0;-2.1049,6.5207,0;2.8161,3.5483,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.1102,9.9878,0;-4.7026,6.2847,0;3.1806,2.1819,0;-4.7068,9.0167,0;-4.3387,7.6512,0;-.2407,7.7556,0;-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;3.3188,6.1458,0;-.3687,3.7913,0;-.6089,9.121,0;-3.8358,5.786,0;1.9524,5.7812,0;-3.3413,9.3848,0;-1.6062,7.3875,0;2.3151,2.6828,0;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;2.8179,5.2803,0;-1.2355,4.2899,0;.5008,1.5426,0;-2.473,7.8861,0;-1.6036,5.6554,0;-2.8426,10.2516,0;1.3634,3.7939,0;-1.6093,9.3875,0;-3.1049,6.5191,0;3.8161,3.5472,0;1.0869,6.2822,0;2.317,4.4148,0;2.6797,1.3164,0;-1.7341,3.4232,0;5.0773,9.184,0;3.5779,9.1889,0;5.8284,7.8864,0;2.8233,7.8873,0;5.0757,6.5836,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.5436,10.2372,0;.3232,9.7385,0;.1392,10.4212,0;-4.9519,5.8513,0;-4.4533,6.718,0;-5.136,6.534,0;3.4311,2.6146,0;2.9302,1.7491,0;3.6134,1.9314,0;-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;.0086,8.189,0;-.4901,7.3222,0;.1926,7.5062,0;-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;2.8861,6.3963,0;3.7516,5.8954,0;-.618,3.3579,0;-.1193,4.2247,0;-1.0423,9.3704,0;-.1755,8.8717,0;-4.0852,5.3526,0;-3.5865,6.2194,0;2.2029,6.214,0;1.702,5.3485,0;-3.7747,9.6342,0;-1.1728,7.1381,0;1.8824,2.9332,0;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;3.2507,5.0299,0;-.9861,4.7233,0;-2.9056,7.6355,0;1.0875,6.7822,0;-2.4092,10.0023,0;
Duplicates	CHEMBL5195356_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195356_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195356_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195356_p7.sdf