CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190206_p0 (2532381)

Formula C₄₃H₇₆N₅O₉P

MW 838.08

InChIKey RTLHEVRZYMHEQH-XRZOXXFINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 58

Number_Rings 2

Number_Bonds 135

Rotat_Bonds 29

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 14

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 5.76

logP 6.3045

PSA 165.86

MR 234.356

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -477.39496

PM7_Total_Energy_ev -10075.369

PM7_Electronic_Energy_ev -141747.58628

PM7_Dipole_Debye 5.65878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.541

PM7_LUMO_Energy_ev 0.179

PM7_COSMO_Area_square_ang 763.09

PM7_COSMO_Volue_cubic_ang 1118.01

PM7_Electron_Affinity_ev -0.179

PM7_Ionization_Energy_ev 8.541

PM7_Energy_Gap_ev 8.72

PM7_Global_Hardness_ev 4.36

PM7_Global_Softness_ev 0.22935779816513763

PM7_Chemical_Potential_ev -4.181

PM7_Electronigativity_ev 4.181

PM7_Back_Donation_Energy_ev -1.09

PM7_Electrophilicity_ev 2.0046744266055048

OPENEYE_Name (2~{S})-~{N}-[(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]-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-~{N},3-dimethyl-butanamide

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)N(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](N(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)/f/h44-45H

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)/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:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.387,5.559,0;-1.5218,6.0606,0;-2.3909,4.559,0;-.6518,5.5571,0;-1.5209,4.0555,0;-.647,4.552,0;.4993,2.5426,0;1.4496,3.1837,0;6.8297,2.3202,0;4.5964,3.1828,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.6908,5.5505,0;-2.2861,-.2764,0;-3.0152,2.4564,0;2.8161,3.5483,0;8.0589,4.1881,0;9.4255,3.8242,0;4.7338,.951,0;6.1003,.5871,0;3.459,5.4132,0;3.0977,2.3145,0;7.6977,1.0895,0;9.1963,1.9578,0;3.5452,.8154,0;1.2271,5.2758,0;.2185,4.051,0;1.3645,3.0439,0;4.8256,5.0492,0;-1.7852,.5891,0;-2.5143,3.3219,0;2.3151,2.6828,0;7.695,2.8215,0;5.0977,2.3176,0;1.8142,1.8173,0;8.5603,3.3229,0;5.599,1.4523,0;3.9603,4.5479,0;3.0951,4.0466,0;2.2298,3.5452,0;-.2824,3.1856,0;.5008,1.5426,0;5.963,2.8189,0;.5831,2.6846,0;3.5964,3.1813,0;8.1963,1.9563,0;-.3675,3.0413,0;1.4507,4.1837,0;6.8313,1.3202,0;5.095,4.0496,0;.0822,1.8191,0;2.6797,1.3164,0;1.7285,4.4105,0;-1.2842,1.4546,0;-1.6488,2.821,0;-.7833,2.3201,0;-2.8197,5.8095,0;-1.522,6.5606,0;-2.8246,4.3101,0;-.2193,5.8079,0;-1.5229,3.5555,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;5.9415,5.1179,0;6.1235,5.8012,0;5.4402,5.9832,0;-1.8533,-.5269,0;-2.7188,-.026,0;-2.5365,-.7092,0;-2.5825,2.2059,0;-3.448,2.7069,0;-3.2657,2.0237,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;7.6263,3.9375,0;8.4916,4.4388,0;7.8083,4.6208,0;9.1749,4.2568,0;9.6762,3.3916,0;9.8582,4.0749,0;4.4831,1.3836,0;4.9844,.5184,0;4.3011,.7003,0;5.6677,.3364,0;6.351,.1544,0;6.533,.8377,0;3.0264,5.1625,0;3.8916,5.6638,0;3.2083,5.8458,0;3.5311,2.0652,0;2.6643,2.5639,0;2.8484,1.8811,0;7.2643,1.3388,0;8.131,.8402,0;7.4483,.6561,0;9.1971,1.4578,0;9.1956,2.4578,0;9.6963,1.9586,0;3.7957,1.2482,0;3.2947,.3827,0;3.978,.565,0;.7945,5.0251,0;1.6598,5.5264,0;.9765,5.7084,0;.6513,3.8006,0;.469,4.4838,0;1.1139,3.4766,0;1.6152,2.6113,0;5.0762,4.6166,0;4.5749,5.4818,0;-2.2179,.8395,0;-1.3524,.3386,0;-2.9471,3.5724,0;-2.2638,3.7546,0;2.7479,2.4323,0;7.4443,3.2542,0;4.6651,2.0669,0;1.3815,2.0678,0;8.8109,2.8902,0;6.0317,1.703,0;4.211,4.1153,0;2.8444,4.4792,0;2.4805,3.1126,0;-.7151,3.436,0;5.9622,3.3189,0;.5826,2.1846,0;

Duplicates CHEMBL5190206_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190206_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190206_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190206_p0.sdf

Formula	C₄₃H₇₆N₅O₉P
MW	838.08
InChIKey	RTLHEVRZYMHEQH-XRZOXXFINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	58
Number_Rings	2
Number_Bonds	135
Rotat_Bonds	29
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	14
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	5.76
logP	6.3045
PSA	165.86
MR	234.356
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-477.39496
PM7_Total_Energy_ev	-10075.369
PM7_Electronic_Energy_ev	-141747.58628
PM7_Dipole_Debye	5.65878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.541
PM7_LUMO_Energy_ev	0.179
PM7_COSMO_Area_square_ang	763.09
PM7_COSMO_Volue_cubic_ang	1118.01
PM7_Electron_Affinity_ev	-0.179
PM7_Ionization_Energy_ev	8.541
PM7_Energy_Gap_ev	8.72
PM7_Global_Hardness_ev	4.36
PM7_Global_Softness_ev	0.22935779816513763
PM7_Chemical_Potential_ev	-4.181
PM7_Electronigativity_ev	4.181
PM7_Back_Donation_Energy_ev	-1.09
PM7_Electrophilicity_ev	2.0046744266055048
OPENEYE_Name	(2~{S})-~{N}-[(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]-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-~{N},3-dimethyl-butanamide
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)N(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](N(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)/f/h44-45H
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)/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:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.387,5.559,0;-1.5218,6.0606,0;-2.3909,4.559,0;-.6518,5.5571,0;-1.5209,4.0555,0;-.647,4.552,0;.4993,2.5426,0;1.4496,3.1837,0;6.8297,2.3202,0;4.5964,3.1828,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.6908,5.5505,0;-2.2861,-.2764,0;-3.0152,2.4564,0;2.8161,3.5483,0;8.0589,4.1881,0;9.4255,3.8242,0;4.7338,.951,0;6.1003,.5871,0;3.459,5.4132,0;3.0977,2.3145,0;7.6977,1.0895,0;9.1963,1.9578,0;3.5452,.8154,0;1.2271,5.2758,0;.2185,4.051,0;1.3645,3.0439,0;4.8256,5.0492,0;-1.7852,.5891,0;-2.5143,3.3219,0;2.3151,2.6828,0;7.695,2.8215,0;5.0977,2.3176,0;1.8142,1.8173,0;8.5603,3.3229,0;5.599,1.4523,0;3.9603,4.5479,0;3.0951,4.0466,0;2.2298,3.5452,0;-.2824,3.1856,0;.5008,1.5426,0;5.963,2.8189,0;.5831,2.6846,0;3.5964,3.1813,0;8.1963,1.9563,0;-.3675,3.0413,0;1.4507,4.1837,0;6.8313,1.3202,0;5.095,4.0496,0;.0822,1.8191,0;2.6797,1.3164,0;1.7285,4.4105,0;-1.2842,1.4546,0;-1.6488,2.821,0;-.7833,2.3201,0;-2.8197,5.8095,0;-1.522,6.5606,0;-2.8246,4.3101,0;-.2193,5.8079,0;-1.5229,3.5555,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;5.9415,5.1179,0;6.1235,5.8012,0;5.4402,5.9832,0;-1.8533,-.5269,0;-2.7188,-.026,0;-2.5365,-.7092,0;-2.5825,2.2059,0;-3.448,2.7069,0;-3.2657,2.0237,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;7.6263,3.9375,0;8.4916,4.4388,0;7.8083,4.6208,0;9.1749,4.2568,0;9.6762,3.3916,0;9.8582,4.0749,0;4.4831,1.3836,0;4.9844,.5184,0;4.3011,.7003,0;5.6677,.3364,0;6.351,.1544,0;6.533,.8377,0;3.0264,5.1625,0;3.8916,5.6638,0;3.2083,5.8458,0;3.5311,2.0652,0;2.6643,2.5639,0;2.8484,1.8811,0;7.2643,1.3388,0;8.131,.8402,0;7.4483,.6561,0;9.1971,1.4578,0;9.1956,2.4578,0;9.6963,1.9586,0;3.7957,1.2482,0;3.2947,.3827,0;3.978,.565,0;.7945,5.0251,0;1.6598,5.5264,0;.9765,5.7084,0;.6513,3.8006,0;.469,4.4838,0;1.1139,3.4766,0;1.6152,2.6113,0;5.0762,4.6166,0;4.5749,5.4818,0;-2.2179,.8395,0;-1.3524,.3386,0;-2.9471,3.5724,0;-2.2638,3.7546,0;2.7479,2.4323,0;7.4443,3.2542,0;4.6651,2.0669,0;1.3815,2.0678,0;8.8109,2.8902,0;6.0317,1.703,0;4.211,4.1153,0;2.8444,4.4792,0;2.4805,3.1126,0;-.7151,3.436,0;5.9622,3.3189,0;.5826,2.1846,0;
Duplicates	CHEMBL5190206_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190206_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190206_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190206_p0.sdf