CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187582_m2 (2529503)

Formula C₃₇H₃₆N₂O₂P

MW 571.68

InChIKey VYLOPIRHBJUOQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 9.1

logP 6.9115

PSA 65.55

MR 174.695

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.3322

PM7_Total_Energy_ev -6162.3386

PM7_Electronic_Energy_ev -67193.55124

PM7_Dipole_Debye 15.16969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.644

PM7_LUMO_Energy_ev -3.423

PM7_COSMO_Area_square_ang 542.17

PM7_COSMO_Volue_cubic_ang 722.88

PM7_Electron_Affinity_ev 3.423

PM7_Ionization_Energy_ev 11.644

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -7.5335

PM7_Electronigativity_ev 7.5335

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 6.903493765965211

OPENEYE_Name 7-(2-methyl-4,9-dioxo-benzo[f]benzimidazol-3-yl)heptyl-triphenyl-phosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCn4c5c(nc4C)C(=O)c6ccccc6C5=O

Canonical_SMILES O=C1c2c(nc(n2CCCCCCCP(c2ccccc2)(c2ccccc2)c2ccccc2)C)C(=O)c2c1cccc2

InChI 1/C37H36N2O2P/c1-28-38-34-35(37(41)33-25-15-14-24-32(33)36(34)40)39(28)26-16-3-2-4-17-27-42(29-18-8-5-9-19-29,30-20-10-6-11-21-30)31-22-12-7-13-23-31/h5-15,18-25H,2-4,16-17,26-27H2,1H3/q+1

InChI_3D 1S/C37H37N2O2P/c1-28-38-34-35(37(41)33-25-15-14-24-32(33)36(34)40)39(28)26-16-3-2-4-17-27-42(29-18-8-5-9-19-29,30-20-10-6-11-21-30)31-22-12-7-13-23-31/h5-15,18-25,42H,2-4,16-17,26-27H2,1H3

AuxInfo 1/0/N:30,31,32,33,1,2,3,6,7,8,9,10,11,4,5,34,35,14,15,16,17,18,19,12,13,36,37,27,22,23,24,20,21,25,26,28,29,38,39,40,41,42/E:(5,6,7)(8,9,10,11,12,13)(18,19,20,21,22,23)(29,30,31)/CRV:42+1/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;s3;s4;s5;s6;d7;s8;d9;s10;d11;d12;d13s20;d14s15;d16s17;d18s19;;d25;;s20s25;s21s26;s27;;s31;s31;s32;s33;s34;s35;s25d27;s26s27s36;d28;d29;s22s23s24s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;/rC:8.0694,12.5,0;10.482,7.7608,0;3.3301,10.0874,0;;0,1.0057,0;8.7404,11.7586,0;7.0905,12.2953,0;9.7406,7.0898,0;10.2773,8.7397,0;4.0716,10.7584,0;3.5349,9.1085,0;.8679,-.4978,0;.8679,1.5135,0;8.4294,10.8027,0;6.7795,11.3394,0;8.7847,7.4007,0;9.3214,9.0506,0;5.0275,10.4475,0;4.4908,8.7976,0;1.7371,0,0;1.7357,1.0057,0;7.4474,10.5883,0;8.5702,8.3827,0;5.2419,9.4654,0;3.4722,-.0024,0;3.4726,1.0054,0;5.0234,.501,0;2.6037,-.4989,0;2.6012,1.5124,0;6.0234,.5007,0;5.6687,5.1203,0;5.3593,4.1693,0;5.978,6.0712,0;5.05,3.2184,0;6.2874,7.0222,0;4.7406,2.2674,0;6.5967,7.9731,0;4.4307,-.3142,0;4.4313,1.3165,0;2.6022,-1.4989,0;2.5999,2.5124,0;6.9061,8.9241,0;8.224,12.9755,0;10.9575,7.6061,0;2.8547,10.242,0;-.4327,-.2506,0;-.4337,1.2544,0;9.2294,11.8631,0;6.7566,12.6675,0;9.8451,6.6008,0;10.6495,9.0736,0;3.9671,11.2474,0;3.1627,8.7746,0;.8677,-.9978,0;.8679,2.0135,0;8.765,10.432,0;6.2901,11.2371,0;8.414,7.0652,0;9.2191,9.54,0;5.3982,10.783,0;4.5931,8.3081,0;6.0236,1.0007,0;6.0232,.0007,0;6.5234,.5005,0;5.1932,5.275,0;6.1442,4.9656,0;5.8348,4.0147,0;4.8839,4.324,0;5.5026,6.2259,0;6.4535,5.9166,0;5.5255,3.0637,0;4.5745,3.3731,0;5.8119,7.1769,0;6.7629,6.8675,0;5.2161,2.1128,0;4.2652,2.4221,0;6.1213,8.1278,0;7.0722,7.8185,0;

Duplicates CHEMBL5187582_m2;CHEMBL5221935

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187582_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187582_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187582_m2.sdf

Formula	C₃₇H₃₆N₂O₂P
MW	571.68
InChIKey	VYLOPIRHBJUOQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	9.1
logP	6.9115
PSA	65.55
MR	174.695
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.3322
PM7_Total_Energy_ev	-6162.3386
PM7_Electronic_Energy_ev	-67193.55124
PM7_Dipole_Debye	15.16969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.644
PM7_LUMO_Energy_ev	-3.423
PM7_COSMO_Area_square_ang	542.17
PM7_COSMO_Volue_cubic_ang	722.88
PM7_Electron_Affinity_ev	3.423
PM7_Ionization_Energy_ev	11.644
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-7.5335
PM7_Electronigativity_ev	7.5335
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	6.903493765965211
OPENEYE_Name	7-(2-methyl-4,9-dioxo-benzo[f]benzimidazol-3-yl)heptyl-triphenyl-phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCn4c5c(nc4C)C(=O)c6ccccc6C5=O
Canonical_SMILES	O=C1c2c(nc(n2CCCCCCCP(c2ccccc2)(c2ccccc2)c2ccccc2)C)C(=O)c2c1cccc2
InChI	1/C37H36N2O2P/c1-28-38-34-35(37(41)33-25-15-14-24-32(33)36(34)40)39(28)26-16-3-2-4-17-27-42(29-18-8-5-9-19-29,30-20-10-6-11-21-30)31-22-12-7-13-23-31/h5-15,18-25H,2-4,16-17,26-27H2,1H3/q+1
InChI_3D	1S/C37H37N2O2P/c1-28-38-34-35(37(41)33-25-15-14-24-32(33)36(34)40)39(28)26-16-3-2-4-17-27-42(29-18-8-5-9-19-29,30-20-10-6-11-21-30)31-22-12-7-13-23-31/h5-15,18-25,42H,2-4,16-17,26-27H2,1H3
AuxInfo	1/0/N:30,31,32,33,1,2,3,6,7,8,9,10,11,4,5,34,35,14,15,16,17,18,19,12,13,36,37,27,22,23,24,20,21,25,26,28,29,38,39,40,41,42/E:(5,6,7)(8,9,10,11,12,13)(18,19,20,21,22,23)(29,30,31)/CRV:42+1/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;s3;s4;s5;s6;d7;s8;d9;s10;d11;d12;d13s20;d14s15;d16s17;d18s19;;d25;;s20s25;s21s26;s27;;s31;s31;s32;s33;s34;s35;s25d27;s26s27s36;d28;d29;s22s23s24s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;/rC:8.0694,12.5,0;10.482,7.7608,0;3.3301,10.0874,0;;0,1.0057,0;8.7404,11.7586,0;7.0905,12.2953,0;9.7406,7.0898,0;10.2773,8.7397,0;4.0716,10.7584,0;3.5349,9.1085,0;.8679,-.4978,0;.8679,1.5135,0;8.4294,10.8027,0;6.7795,11.3394,0;8.7847,7.4007,0;9.3214,9.0506,0;5.0275,10.4475,0;4.4908,8.7976,0;1.7371,0,0;1.7357,1.0057,0;7.4474,10.5883,0;8.5702,8.3827,0;5.2419,9.4654,0;3.4722,-.0024,0;3.4726,1.0054,0;5.0234,.501,0;2.6037,-.4989,0;2.6012,1.5124,0;6.0234,.5007,0;5.6687,5.1203,0;5.3593,4.1693,0;5.978,6.0712,0;5.05,3.2184,0;6.2874,7.0222,0;4.7406,2.2674,0;6.5967,7.9731,0;4.4307,-.3142,0;4.4313,1.3165,0;2.6022,-1.4989,0;2.5999,2.5124,0;6.9061,8.9241,0;8.224,12.9755,0;10.9575,7.6061,0;2.8547,10.242,0;-.4327,-.2506,0;-.4337,1.2544,0;9.2294,11.8631,0;6.7566,12.6675,0;9.8451,6.6008,0;10.6495,9.0736,0;3.9671,11.2474,0;3.1627,8.7746,0;.8677,-.9978,0;.8679,2.0135,0;8.765,10.432,0;6.2901,11.2371,0;8.414,7.0652,0;9.2191,9.54,0;5.3982,10.783,0;4.5931,8.3081,0;6.0236,1.0007,0;6.0232,.0007,0;6.5234,.5005,0;5.1932,5.275,0;6.1442,4.9656,0;5.8348,4.0147,0;4.8839,4.324,0;5.5026,6.2259,0;6.4535,5.9166,0;5.5255,3.0637,0;4.5745,3.3731,0;5.8119,7.1769,0;6.7629,6.8675,0;5.2161,2.1128,0;4.2652,2.4221,0;6.1213,8.1278,0;7.0722,7.8185,0;
Duplicates	CHEMBL5187582_m2;CHEMBL5221935
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187582_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187582_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187582_m2.sdf