CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190877_m2 (2533137)

Formula C₅₆H₆₁NO₇P

MW 891.07

InChIKey MTDACRYDKMPGEN-STNUWYHPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 126

Number_Heavy_Atoms 65

Number_Rings 6

Number_Bonds 131

Rotat_Bonds 30

Unbranched_Chain 3

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 11.53

logP 9.7049

PSA 121.59

MR 262.701

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.48719

PM7_Total_Energy_ev -10125.38513

PM7_Electronic_Energy_ev -148710.70436

PM7_Dipole_Debye 19.80869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.35

PM7_LUMO_Energy_ev -3.609

PM7_COSMO_Area_square_ang 707.32

PM7_COSMO_Volue_cubic_ang 1178.5

PM7_Electron_Affinity_ev 3.609

PM7_Ionization_Energy_ev 11.35

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -7.4795

PM7_Electronigativity_ev 7.4795

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 7.22683377470611

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

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

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

InChI 1/C56H60NO7P/c58-52(38-22-42-65(49-32-13-4-14-33-49,50-34-15-5-16-35-50)51-36-17-6-18-37-51)57-56(43-62-53(59)39-19-29-46-23-7-1-8-24-46,44-63-54(60)40-20-30-47-25-9-2-10-26-47)45-64-55(61)41-21-31-48-27-11-3-12-28-48/h1-18,23-28,32-37H,19-22,29-31,38-45H2/p+1/fC56H61NO7P/h57H/q+1

InChI_3D 1S/C56H62NO7P/c58-52(38-22-42-65(49-32-13-4-14-33-49,50-34-15-5-16-35-50)51-36-17-6-18-37-51)57-56(43-62-53(59)39-19-29-46-23-7-1-8-24-46,44-63-54(60)40-20-30-47-25-9-2-10-26-47)45-64-55(61)41-21-31-48-27-11-3-12-28-48/h1-18,23-28,32-37,65H,19-22,29-31,38-45H2,(H,57,58)

AuxInfo 1/5/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,48,49,50,51,19,20,21,22,23,24,41,42,43,25,26,27,28,29,30,44,45,46,47,55,52,53,54,31,32,33,34,35,36,37,38,39,40,56,57,58,59,60,61,62,63,64,65/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)(23,24,25,26,27,28)(29,30,31)(32,33,34,35,36,37)(39,40,41)(43,44,45)(46,47,48)(49,50,51)(53,54,55)(59,60,61)(62,63,64)/F:m/E:m/CRV:58-1,65+1/rA:126nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s52s53s54;s37s56;d37;d38;d39;d40;s38s52;s39s53;s40s54;s34s35s36s55;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;s57;/rC:;9.3764,7.6444,0;-7.6444,9.3764,0;1.732,17.7708,0;-2.0284,14.0104,0;5.4924,14.0104,0;-.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;.8645,17.2733,0;2.5995,17.2733,0;-1.5309,13.1429,0;-1.5309,14.8779,0;4.9949,14.8779,0;4.9949,13.1429,0;-.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;.8645,16.2681,0;2.5995,16.2681,0;-.5257,13.1429,0;-.5257,14.8779,0;3.9897,14.8779,0;3.9897,13.1429,0;0,2.0104,0;7.366,7.6444,0;-5.634,9.3764,0;1.732,15.7604,0;-.018,14.0104,0;3.482,14.0104,0;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;.866,7.5104,0;1.866,8.5104,0;-.134,8.5104,0;1.732,13.0104,0;.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;1.732,14.0104,0;0,-.5,0;9.8764,7.6444,0;-8.1444,9.3764,0;1.732,18.2708,0;-2.5284,14.0104,0;5.9924,14.0104,0;-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;.4319,17.5239,0;3.0322,17.5239,0;-1.7815,12.7102,0;-1.7815,15.3105,0;5.2456,15.3106,0;5.2456,12.7103,0;-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;.4308,16.0194,0;3.0333,16.0194,0;-.2769,12.7092,0;-.2769,15.3116,0;3.741,15.3117,0;3.741,12.7092,0;.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;.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;2.232,13.0104,0;1.232,13.0104,0;.433,9.7604,0;

Duplicates CHEMBL5190877_m2;CHEMBL5222103

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190877_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190877_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190877_m2.sdf

Formula	C₅₆H₆₁NO₇P
MW	891.07
InChIKey	MTDACRYDKMPGEN-STNUWYHPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	126
Number_Heavy_Atoms	65
Number_Rings	6
Number_Bonds	131
Rotat_Bonds	30
Unbranched_Chain	3
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	11.53
logP	9.7049
PSA	121.59
MR	262.701
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.48719
PM7_Total_Energy_ev	-10125.38513
PM7_Electronic_Energy_ev	-148710.70436
PM7_Dipole_Debye	19.80869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.35
PM7_LUMO_Energy_ev	-3.609
PM7_COSMO_Area_square_ang	707.32
PM7_COSMO_Volue_cubic_ang	1178.5
PM7_Electron_Affinity_ev	3.609
PM7_Ionization_Energy_ev	11.35
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-7.4795
PM7_Electronigativity_ev	7.4795
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	7.22683377470611
OPENEYE_Name	[4-oxo-4-[[2-(4-phenylbutanoyloxy)-1,1-bis(4-phenylbutanoyloxymethyl)ethyl]amino]butyl]-triphenyl-phosphonium
SMILES	c1ccc(cc1)CCCC(=O)OCC(COC(=O)CCCc2ccccc2)(COC(=O)CCCc3ccccc3)NC(=O)CCC[P+](c4ccccc4)(c5ccccc5)c6ccccc6
Canonical_SMILES	O=C(OCC(NC(=O)CCCP(c1ccccc1)(c1ccccc1)c1ccccc1)(COC(=O)CCCc1ccccc1)COC(=O)CCCc1ccccc1)CCCc1ccccc1
InChI	1/C56H60NO7P/c58-52(38-22-42-65(49-32-13-4-14-33-49,50-34-15-5-16-35-50)51-36-17-6-18-37-51)57-56(43-62-53(59)39-19-29-46-23-7-1-8-24-46,44-63-54(60)40-20-30-47-25-9-2-10-26-47)45-64-55(61)41-21-31-48-27-11-3-12-28-48/h1-18,23-28,32-37H,19-22,29-31,38-45H2/p+1/fC56H61NO7P/h57H/q+1
InChI_3D	1S/C56H62NO7P/c58-52(38-22-42-65(49-32-13-4-14-33-49,50-34-15-5-16-35-50)51-36-17-6-18-37-51)57-56(43-62-53(59)39-19-29-46-23-7-1-8-24-46,44-63-54(60)40-20-30-47-25-9-2-10-26-47)45-64-55(61)41-21-31-48-27-11-3-12-28-48/h1-18,23-28,32-37,65H,19-22,29-31,38-45H2,(H,57,58)
AuxInfo	1/5/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,48,49,50,51,19,20,21,22,23,24,41,42,43,25,26,27,28,29,30,44,45,46,47,55,52,53,54,31,32,33,34,35,36,37,38,39,40,56,57,58,59,60,61,62,63,64,65/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)(23,24,25,26,27,28)(29,30,31)(32,33,34,35,36,37)(39,40,41)(43,44,45)(46,47,48)(49,50,51)(53,54,55)(59,60,61)(62,63,64)/F:m/E:m/CRV:58-1,65+1/rA:126nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s52s53s54;s37s56;d37;d38;d39;d40;s38s52;s39s53;s40s54;s34s35s36s55;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;s57;/rC:;9.3764,7.6444,0;-7.6444,9.3764,0;1.732,17.7708,0;-2.0284,14.0104,0;5.4924,14.0104,0;-.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;.8645,17.2733,0;2.5995,17.2733,0;-1.5309,13.1429,0;-1.5309,14.8779,0;4.9949,14.8779,0;4.9949,13.1429,0;-.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;.8645,16.2681,0;2.5995,16.2681,0;-.5257,13.1429,0;-.5257,14.8779,0;3.9897,14.8779,0;3.9897,13.1429,0;0,2.0104,0;7.366,7.6444,0;-5.634,9.3764,0;1.732,15.7604,0;-.018,14.0104,0;3.482,14.0104,0;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;.866,7.5104,0;1.866,8.5104,0;-.134,8.5104,0;1.732,13.0104,0;.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;1.732,14.0104,0;0,-.5,0;9.8764,7.6444,0;-8.1444,9.3764,0;1.732,18.2708,0;-2.5284,14.0104,0;5.9924,14.0104,0;-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;.4319,17.5239,0;3.0322,17.5239,0;-1.7815,12.7102,0;-1.7815,15.3105,0;5.2456,15.3106,0;5.2456,12.7103,0;-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;.4308,16.0194,0;3.0333,16.0194,0;-.2769,12.7092,0;-.2769,15.3116,0;3.741,15.3117,0;3.741,12.7092,0;.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;.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;2.232,13.0104,0;1.232,13.0104,0;.433,9.7604,0;
Duplicates	CHEMBL5190877_m2;CHEMBL5222103
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190877_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190877_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190877_m2.sdf