CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192488_m2 (2534872)

Formula C₃₅H₃₂N₂O₂P

MW 543.62

InChIKey QFELTLKQCSVLBP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 5

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 8.11

logP 6.1313

PSA 65.55

MR 165.081

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.85549

PM7_Total_Energy_ev -5862.24063

PM7_Electronic_Energy_ev -57640.7933

PM7_Dipole_Debye 22.36634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.356

PM7_LUMO_Energy_ev -3.614

PM7_COSMO_Area_square_ang 550.93

PM7_COSMO_Volue_cubic_ang 663.76

PM7_Electron_Affinity_ev 3.614

PM7_Ionization_Energy_ev 11.356

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -7.485

PM7_Electronigativity_ev 7.485

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 7.23653125807285

OPENEYE_Name 5-(2-methyl-4,9-dioxo-benzo[f]benzimidazol-3-yl)pentyl-triphenyl-phosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCn4c5c(nc4C)C(=O)c6ccccc6C5=O

Canonical_SMILES O=C1c2c(nc(n2CCCCCP(c2ccccc2)(c2ccccc2)c2ccccc2)C)C(=O)c2c1cccc2

InChI 1/C35H32N2O2P/c1-26-36-32-33(35(39)31-23-13-12-22-30(31)34(32)38)37(26)24-14-5-15-25-40(27-16-6-2-7-17-27,28-18-8-3-9-19-28)29-20-10-4-11-21-29/h2-4,6-13,16-23H,5,14-15,24-25H2,1H3/q+1

InChI_3D 1S/C35H33N2O2P/c1-26-36-32-33(35(39)31-23-13-12-22-30(31)34(32)38)37(26)24-14-5-15-25-40(27-16-6-2-7-17-27,28-18-8-3-9-19-28)29-20-10-4-11-21-29/h2-4,6-13,16-23,40H,5,14-15,24-25H2,1H3

AuxInfo 1/0/N:30,1,2,3,31,6,7,8,9,10,11,4,5,32,33,14,15,16,17,18,19,12,13,34,35,27,22,23,24,20,21,25,26,28,29,36,37,38,39,40/E:(2,3,4)(6,7,8,9,10,11)(16,17,18,19,20,21)(27,28,29)/CRV:40+1/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25d27;s26s27s34;d28;d29;s22s23s24s35;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;/rC:7.4507,10.5981,0;9.8633,5.8589,0;2.7114,8.1855,0;;0,1.0057,0;8.1217,9.8567,0;6.4718,10.3934,0;9.1219,5.1879,0;9.6586,6.8378,0;3.4529,8.8565,0;2.9162,7.2066,0;.8679,-.4978,0;.8679,1.5135,0;7.8107,8.9008,0;6.1609,9.4375,0;8.166,5.4988,0;8.7027,7.1487,0;4.4088,8.5456,0;3.8721,6.8957,0;1.7371,0,0;1.7357,1.0057,0;6.8287,8.6864,0;7.9515,6.4808,0;4.6232,7.5636,0;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;5.3593,4.1693,0;5.05,3.2184,0;5.6687,5.1203,0;4.7406,2.2674,0;5.978,6.0712,0;4.4307,-.3142,0;4.4313,1.3165,0;2.6022,-1.4989,0;2.5999,2.5124,0;6.2874,7.0222,0;7.6053,11.0736,0;10.3388,5.7042,0;2.236,8.3401,0;-.4327,-.2506,0;-.4337,1.2544,0;8.6107,9.9612,0;6.1379,10.7656,0;9.2264,4.6989,0;10.0308,7.1717,0;3.3484,9.3455,0;2.544,6.8727,0;.8677,-.9978,0;.8679,2.0135,0;8.1463,8.5301,0;5.6714,9.3352,0;7.7953,5.1633,0;8.6004,7.6381,0;4.7795,8.8811,0;3.9744,6.4062,0;6.0236,1.0007,0;6.0232,.0007,0;6.5234,.5005,0;4.8839,4.324,0;5.8348,4.0147,0;5.5255,3.0637,0;4.5745,3.3731,0;5.1932,5.275,0;6.1442,4.9656,0;5.2161,2.1128,0;4.2652,2.4221,0;5.5026,6.2259,0;6.4535,5.9166,0;

Duplicates CHEMBL5192488_m2;CHEMBL5222369

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192488_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192488_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192488_m2.sdf

Formula	C₃₅H₃₂N₂O₂P
MW	543.62
InChIKey	QFELTLKQCSVLBP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	5
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	8.11
logP	6.1313
PSA	65.55
MR	165.081
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.85549
PM7_Total_Energy_ev	-5862.24063
PM7_Electronic_Energy_ev	-57640.7933
PM7_Dipole_Debye	22.36634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.356
PM7_LUMO_Energy_ev	-3.614
PM7_COSMO_Area_square_ang	550.93
PM7_COSMO_Volue_cubic_ang	663.76
PM7_Electron_Affinity_ev	3.614
PM7_Ionization_Energy_ev	11.356
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-7.485
PM7_Electronigativity_ev	7.485
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	7.23653125807285
OPENEYE_Name	5-(2-methyl-4,9-dioxo-benzo[f]benzimidazol-3-yl)pentyl-triphenyl-phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCn4c5c(nc4C)C(=O)c6ccccc6C5=O
Canonical_SMILES	O=C1c2c(nc(n2CCCCCP(c2ccccc2)(c2ccccc2)c2ccccc2)C)C(=O)c2c1cccc2
InChI	1/C35H32N2O2P/c1-26-36-32-33(35(39)31-23-13-12-22-30(31)34(32)38)37(26)24-14-5-15-25-40(27-16-6-2-7-17-27,28-18-8-3-9-19-28)29-20-10-4-11-21-29/h2-4,6-13,16-23H,5,14-15,24-25H2,1H3/q+1
InChI_3D	1S/C35H33N2O2P/c1-26-36-32-33(35(39)31-23-13-12-22-30(31)34(32)38)37(26)24-14-5-15-25-40(27-16-6-2-7-17-27,28-18-8-3-9-19-28)29-20-10-4-11-21-29/h2-4,6-13,16-23,40H,5,14-15,24-25H2,1H3
AuxInfo	1/0/N:30,1,2,3,31,6,7,8,9,10,11,4,5,32,33,14,15,16,17,18,19,12,13,34,35,27,22,23,24,20,21,25,26,28,29,36,37,38,39,40/E:(2,3,4)(6,7,8,9,10,11)(16,17,18,19,20,21)(27,28,29)/CRV:40+1/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25d27;s26s27s34;d28;d29;s22s23s24s35;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;/rC:7.4507,10.5981,0;9.8633,5.8589,0;2.7114,8.1855,0;;0,1.0057,0;8.1217,9.8567,0;6.4718,10.3934,0;9.1219,5.1879,0;9.6586,6.8378,0;3.4529,8.8565,0;2.9162,7.2066,0;.8679,-.4978,0;.8679,1.5135,0;7.8107,8.9008,0;6.1609,9.4375,0;8.166,5.4988,0;8.7027,7.1487,0;4.4088,8.5456,0;3.8721,6.8957,0;1.7371,0,0;1.7357,1.0057,0;6.8287,8.6864,0;7.9515,6.4808,0;4.6232,7.5636,0;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;5.3593,4.1693,0;5.05,3.2184,0;5.6687,5.1203,0;4.7406,2.2674,0;5.978,6.0712,0;4.4307,-.3142,0;4.4313,1.3165,0;2.6022,-1.4989,0;2.5999,2.5124,0;6.2874,7.0222,0;7.6053,11.0736,0;10.3388,5.7042,0;2.236,8.3401,0;-.4327,-.2506,0;-.4337,1.2544,0;8.6107,9.9612,0;6.1379,10.7656,0;9.2264,4.6989,0;10.0308,7.1717,0;3.3484,9.3455,0;2.544,6.8727,0;.8677,-.9978,0;.8679,2.0135,0;8.1463,8.5301,0;5.6714,9.3352,0;7.7953,5.1633,0;8.6004,7.6381,0;4.7795,8.8811,0;3.9744,6.4062,0;6.0236,1.0007,0;6.0232,.0007,0;6.5234,.5005,0;4.8839,4.324,0;5.8348,4.0147,0;5.5255,3.0637,0;4.5745,3.3731,0;5.1932,5.275,0;6.1442,4.9656,0;5.2161,2.1128,0;4.2652,2.4221,0;5.5026,6.2259,0;6.4535,5.9166,0;
Duplicates	CHEMBL5192488_m2;CHEMBL5222369
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192488_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192488_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192488_m2.sdf