CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189510_m2 (2531596)

Formula C₅₈H₆₅NO₇P

MW 919.13

InChIKey LWOJLXDKXPIVPU-LPBYRUPWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 132

Number_Heavy_Atoms 67

Number_Rings 6

Number_Bonds 137

Rotat_Bonds 32

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 12.52

logP 10.4851

PSA 121.59

MR 272.315

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.34424

PM7_Total_Energy_ev -10425.23452

PM7_Electronic_Energy_ev -157465.74633

PM7_Dipole_Debye 23.71281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.948

PM7_LUMO_Energy_ev -3.579

PM7_COSMO_Area_square_ang 729.95

PM7_COSMO_Volue_cubic_ang 1221.54

PM7_Electron_Affinity_ev 3.579

PM7_Ionization_Energy_ev 10.948

PM7_Energy_Gap_ev 7.369

PM7_Global_Hardness_ev 3.6845

PM7_Global_Softness_ev 0.27140724657348353

PM7_Chemical_Potential_ev -7.2635

PM7_Electronigativity_ev 7.2635

PM7_Back_Donation_Energy_ev -0.921125

PM7_Electrophilicity_ev 7.159510415253087

OPENEYE_Name [6-oxo-6-[[2-(4-phenylbutanoyloxy)-1,1-bis(4-phenylbutanoyloxymethyl)ethyl]amino]hexyl]-triphenyl-phosphonium

SMILES c1ccc(cc1)CCCC(=O)OCC(COC(=O)CCCc2ccccc2)(COC(=O)CCCc3ccccc3)NC(=O)CCCCC[P+](c4ccccc4)(c5ccccc5)c6ccccc6

Canonical_SMILES O=C(OCC(NC(=O)CCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1)(COC(=O)CCCc1ccccc1)COC(=O)CCCc1ccccc1)CCCc1ccccc1

InChI 1/C58H64NO7P/c60-54(40-20-7-21-44-67(51-34-14-4-15-35-51,52-36-16-5-17-37-52)53-38-18-6-19-39-53)59-58(45-64-55(61)41-22-31-48-25-8-1-9-26-48,46-65-56(62)42-23-32-49-27-10-2-11-28-49)47-66-57(63)43-24-33-50-29-12-3-13-30-50/h1-6,8-19,25-30,34-39H,7,20-24,31-33,40-47H2/p+1/fC58H65NO7P/h59H/q+1

InChI_3D 1S/C58H66NO7P/c60-54(40-20-7-21-44-67(51-34-14-4-15-35-51,52-36-16-5-17-37-52)53-38-18-6-19-39-53)59-58(45-64-55(61)41-22-31-48-25-8-1-9-26-48,46-65-56(62)42-23-32-49-27-10-2-11-28-49)47-66-57(63)43-24-33-50-29-12-3-13-30-50/h1-6,8-19,25-30,34-39,67H,7,20-24,31-33,40-47H2,(H,59,60)

AuxInfo 1/5/N:1,2,3,4,5,6,52,7,8,9,10,11,12,13,14,15,16,17,18,51,53,48,49,50,19,20,21,22,23,24,41,42,43,25,26,27,28,29,30,44,45,46,47,57,54,55,56,31,32,33,34,35,36,37,38,39,40,58,59,60,61,62,63,64,65,66,67/E:(1,2,3)(4,5,6)(8,9,10,11,12,13)(14,15,16,17,18,19)(22,23,24)(25,26,27,28,29,30)(31,32,33)(34,35,36,37,38,39)(41,42,43)(45,46,47)(48,49,50)(51,52,53)(55,56,57)(61,62,63)(64,65,66)/F:m/E:m/CRV:60-1,67+1/rA:132nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s1;d2;s2;d3;s3;d4;s4;d5;s5;d6;s6;s7;d8;s9;d10;s11;d12;s13;d14;s15;d16;s17;d18;d19s20;d21s22;d23s24;d25s26;d27s28;d29s30;;;;;s31;s32;s33;s37;s38;s39;s40;s41s45;s42s46;s43s47;s44;s51;s52;;;;s53;s54s55s56;s37s58;d37;d38;d39;d40;s38s54;s39s55;s40s56;s34s35s36s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s59;/rC:;9.3764,7.6444,0;-7.6444,9.3764,0;1.732,19.7708,0;-2.0284,16.0104,0;5.4924,16.0104,0;-.8675,.4975,0;.8675,.4975,0;8.8789,8.5119,0;8.8789,6.7769,0;-7.1469,8.5089,0;-7.1469,10.2439,0;.8645,19.2733,0;2.5995,19.2733,0;-1.5309,15.1429,0;-1.5309,16.8779,0;4.9949,16.8779,0;4.9949,15.1429,0;-.8675,1.5027,0;.8675,1.5027,0;7.8737,8.5119,0;7.8737,6.7769,0;-6.1417,8.5089,0;-6.1417,10.2439,0;.8645,18.2681,0;2.5995,18.2681,0;-.5257,15.1429,0;-.5257,16.8779,0;3.9897,16.8779,0;3.9897,15.1429,0;0,2.0104,0;7.366,7.6444,0;-5.634,9.3764,0;1.732,17.7604,0;-.018,16.0104,0;3.482,16.0104,0;1.732,10.0104,0;0,6.0104,0;3.366,7.6444,0;-1.634,9.3764,0;0,3.0104,0;6.366,7.6444,0;-4.634,9.3764,0;1.732,11.0104,0;0,5.0104,0;4.366,7.6444,0;-2.634,9.3764,0;0,4.0104,0;5.366,7.6444,0;-3.634,9.3764,0;1.732,12.0104,0;1.732,13.0104,0;1.732,14.0104,0;.866,7.5104,0;1.866,8.5104,0;-.134,8.5104,0;1.732,15.0104,0;.866,8.5104,0;.866,9.5104,0;2.5981,9.5104,0;-.866,6.5104,0;2.866,6.7784,0;-1.134,10.2425,0;.866,6.5104,0;2.866,8.5104,0;-1.134,8.5104,0;1.732,16.0104,0;0,-.5,0;9.8764,7.6444,0;-8.1444,9.3764,0;1.732,20.2708,0;-2.5284,16.0104,0;5.9924,16.0104,0;-1.3001,.2469,0;1.3001,.2469,0;9.1296,8.9445,0;9.1296,6.3442,0;-7.3975,8.0763,0;-7.3975,10.6766,0;.4319,19.5239,0;3.0322,19.5239,0;-1.7815,14.7102,0;-1.7815,17.3105,0;5.2456,17.3106,0;5.2456,14.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.625,8.9456,0;7.625,6.3431,0;-5.893,8.0752,0;-5.893,10.6777,0;.4308,18.0194,0;3.0333,18.0194,0;-.2769,14.7092,0;-.2769,17.3116,0;3.741,17.3117,0;3.741,14.7092,0;.5,3.0104,0;-.5,3.0104,0;6.366,8.1444,0;6.366,7.1444,0;-4.634,8.8764,0;-4.634,9.8764,0;2.232,11.0104,0;1.232,11.0104,0;-.5,5.0104,0;.5,5.0104,0;4.366,7.1444,0;4.366,8.1444,0;-2.634,9.8764,0;-2.634,8.8764,0;.5,4.0104,0;-.5,4.0104,0;5.366,8.1444,0;5.366,7.1444,0;-3.634,8.8764,0;-3.634,9.8764,0;2.232,12.0104,0;1.232,12.0104,0;2.232,13.0104,0;1.232,13.0104,0;2.232,14.0104,0;1.232,14.0104,0;.366,7.5104,0;1.366,7.5104,0;1.866,8.0104,0;1.866,9.0104,0;-.134,9.0104,0;-.134,8.0104,0;2.232,15.0104,0;1.232,15.0104,0;.433,9.7604,0;

Duplicates CHEMBL5189510_m2;CHEMBL5222005

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189510_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189510_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189510_m2.sdf

Formula	C₅₈H₆₅NO₇P
MW	919.13
InChIKey	LWOJLXDKXPIVPU-LPBYRUPWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	132
Number_Heavy_Atoms	67
Number_Rings	6
Number_Bonds	137
Rotat_Bonds	32
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	12.52
logP	10.4851
PSA	121.59
MR	272.315
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.34424
PM7_Total_Energy_ev	-10425.23452
PM7_Electronic_Energy_ev	-157465.74633
PM7_Dipole_Debye	23.71281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.948
PM7_LUMO_Energy_ev	-3.579
PM7_COSMO_Area_square_ang	729.95
PM7_COSMO_Volue_cubic_ang	1221.54
PM7_Electron_Affinity_ev	3.579
PM7_Ionization_Energy_ev	10.948
PM7_Energy_Gap_ev	7.369
PM7_Global_Hardness_ev	3.6845
PM7_Global_Softness_ev	0.27140724657348353
PM7_Chemical_Potential_ev	-7.2635
PM7_Electronigativity_ev	7.2635
PM7_Back_Donation_Energy_ev	-0.921125
PM7_Electrophilicity_ev	7.159510415253087
OPENEYE_Name	[6-oxo-6-[[2-(4-phenylbutanoyloxy)-1,1-bis(4-phenylbutanoyloxymethyl)ethyl]amino]hexyl]-triphenyl-phosphonium
SMILES	c1ccc(cc1)CCCC(=O)OCC(COC(=O)CCCc2ccccc2)(COC(=O)CCCc3ccccc3)NC(=O)CCCCC[P+](c4ccccc4)(c5ccccc5)c6ccccc6
Canonical_SMILES	O=C(OCC(NC(=O)CCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1)(COC(=O)CCCc1ccccc1)COC(=O)CCCc1ccccc1)CCCc1ccccc1
InChI	1/C58H64NO7P/c60-54(40-20-7-21-44-67(51-34-14-4-15-35-51,52-36-16-5-17-37-52)53-38-18-6-19-39-53)59-58(45-64-55(61)41-22-31-48-25-8-1-9-26-48,46-65-56(62)42-23-32-49-27-10-2-11-28-49)47-66-57(63)43-24-33-50-29-12-3-13-30-50/h1-6,8-19,25-30,34-39H,7,20-24,31-33,40-47H2/p+1/fC58H65NO7P/h59H/q+1
InChI_3D	1S/C58H66NO7P/c60-54(40-20-7-21-44-67(51-34-14-4-15-35-51,52-36-16-5-17-37-52)53-38-18-6-19-39-53)59-58(45-64-55(61)41-22-31-48-25-8-1-9-26-48,46-65-56(62)42-23-32-49-27-10-2-11-28-49)47-66-57(63)43-24-33-50-29-12-3-13-30-50/h1-6,8-19,25-30,34-39,67H,7,20-24,31-33,40-47H2,(H,59,60)
AuxInfo	1/5/N:1,2,3,4,5,6,52,7,8,9,10,11,12,13,14,15,16,17,18,51,53,48,49,50,19,20,21,22,23,24,41,42,43,25,26,27,28,29,30,44,45,46,47,57,54,55,56,31,32,33,34,35,36,37,38,39,40,58,59,60,61,62,63,64,65,66,67/E:(1,2,3)(4,5,6)(8,9,10,11,12,13)(14,15,16,17,18,19)(22,23,24)(25,26,27,28,29,30)(31,32,33)(34,35,36,37,38,39)(41,42,43)(45,46,47)(48,49,50)(51,52,53)(55,56,57)(61,62,63)(64,65,66)/F:m/E:m/CRV:60-1,67+1/rA:132nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s1;d2;s2;d3;s3;d4;s4;d5;s5;d6;s6;s7;d8;s9;d10;s11;d12;s13;d14;s15;d16;s17;d18;d19s20;d21s22;d23s24;d25s26;d27s28;d29s30;;;;;s31;s32;s33;s37;s38;s39;s40;s41s45;s42s46;s43s47;s44;s51;s52;;;;s53;s54s55s56;s37s58;d37;d38;d39;d40;s38s54;s39s55;s40s56;s34s35s36s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s59;/rC:;9.3764,7.6444,0;-7.6444,9.3764,0;1.732,19.7708,0;-2.0284,16.0104,0;5.4924,16.0104,0;-.8675,.4975,0;.8675,.4975,0;8.8789,8.5119,0;8.8789,6.7769,0;-7.1469,8.5089,0;-7.1469,10.2439,0;.8645,19.2733,0;2.5995,19.2733,0;-1.5309,15.1429,0;-1.5309,16.8779,0;4.9949,16.8779,0;4.9949,15.1429,0;-.8675,1.5027,0;.8675,1.5027,0;7.8737,8.5119,0;7.8737,6.7769,0;-6.1417,8.5089,0;-6.1417,10.2439,0;.8645,18.2681,0;2.5995,18.2681,0;-.5257,15.1429,0;-.5257,16.8779,0;3.9897,16.8779,0;3.9897,15.1429,0;0,2.0104,0;7.366,7.6444,0;-5.634,9.3764,0;1.732,17.7604,0;-.018,16.0104,0;3.482,16.0104,0;1.732,10.0104,0;0,6.0104,0;3.366,7.6444,0;-1.634,9.3764,0;0,3.0104,0;6.366,7.6444,0;-4.634,9.3764,0;1.732,11.0104,0;0,5.0104,0;4.366,7.6444,0;-2.634,9.3764,0;0,4.0104,0;5.366,7.6444,0;-3.634,9.3764,0;1.732,12.0104,0;1.732,13.0104,0;1.732,14.0104,0;.866,7.5104,0;1.866,8.5104,0;-.134,8.5104,0;1.732,15.0104,0;.866,8.5104,0;.866,9.5104,0;2.5981,9.5104,0;-.866,6.5104,0;2.866,6.7784,0;-1.134,10.2425,0;.866,6.5104,0;2.866,8.5104,0;-1.134,8.5104,0;1.732,16.0104,0;0,-.5,0;9.8764,7.6444,0;-8.1444,9.3764,0;1.732,20.2708,0;-2.5284,16.0104,0;5.9924,16.0104,0;-1.3001,.2469,0;1.3001,.2469,0;9.1296,8.9445,0;9.1296,6.3442,0;-7.3975,8.0763,0;-7.3975,10.6766,0;.4319,19.5239,0;3.0322,19.5239,0;-1.7815,14.7102,0;-1.7815,17.3105,0;5.2456,17.3106,0;5.2456,14.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.625,8.9456,0;7.625,6.3431,0;-5.893,8.0752,0;-5.893,10.6777,0;.4308,18.0194,0;3.0333,18.0194,0;-.2769,14.7092,0;-.2769,17.3116,0;3.741,17.3117,0;3.741,14.7092,0;.5,3.0104,0;-.5,3.0104,0;6.366,8.1444,0;6.366,7.1444,0;-4.634,8.8764,0;-4.634,9.8764,0;2.232,11.0104,0;1.232,11.0104,0;-.5,5.0104,0;.5,5.0104,0;4.366,7.1444,0;4.366,8.1444,0;-2.634,9.8764,0;-2.634,8.8764,0;.5,4.0104,0;-.5,4.0104,0;5.366,8.1444,0;5.366,7.1444,0;-3.634,8.8764,0;-3.634,9.8764,0;2.232,12.0104,0;1.232,12.0104,0;2.232,13.0104,0;1.232,13.0104,0;2.232,14.0104,0;1.232,14.0104,0;.366,7.5104,0;1.366,7.5104,0;1.866,8.0104,0;1.866,9.0104,0;-.134,9.0104,0;-.134,8.0104,0;2.232,15.0104,0;1.232,15.0104,0;.433,9.7604,0;
Duplicates	CHEMBL5189510_m2;CHEMBL5222005
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189510_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189510_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189510_m2.sdf