CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191863_m2 (2534204)

Formula C₄₃H₄₅NO₃P

MW 654.81

InChIKey WQPNCHJVHXOVMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 93

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 98

Rotat_Bonds 15

Unbranched_Chain 11

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 11.33

logP 8.4371

PSA 69.73

MR 202.398

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.06927

PM7_Total_Energy_ev -7130.58862

PM7_Electronic_Energy_ev -83194.67013

PM7_Dipole_Debye 21.10762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.956

PM7_LUMO_Energy_ev -3.604

PM7_COSMO_Area_square_ang 647.54

PM7_COSMO_Volue_cubic_ang 836.21

PM7_Electron_Affinity_ev 3.604

PM7_Ionization_Energy_ev 10.956

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -7.28

PM7_Electronigativity_ev 7.28

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 7.208705114254625

OPENEYE_Name 11-(4-methyl-2,5,10-trioxo-benzo[g]quinolin-1-yl)undecyl-triphenyl-phosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCCCCCn4c5c(c(cc4=O)C)C(=O)c6ccccc6C5=O

Canonical_SMILES Cc1cc(=O)n(c2c1C(=O)c1ccccc1C2=O)CCCCCCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1

InChI 1/C43H45NO3P/c1-33-32-39(45)44(41-40(33)42(46)37-28-18-19-29-38(37)43(41)47)30-20-7-5-3-2-4-6-8-21-31-48(34-22-12-9-13-23-34,35-24-14-10-15-25-35)36-26-16-11-17-27-36/h9-19,22-29,32H,2-8,20-21,30-31H2,1H3/q+1

InChI_3D 1S/C43H46NO3P/c1-33-32-39(45)44(41-40(33)42(46)37-28-18-19-29-38(37)43(41)47)30-20-7-5-3-2-4-6-8-21-31-48(34-22-12-9-13-23-34,35-24-14-10-15-25-35)36-26-16-11-17-27-36/h9-19,22-29,32,48H,2-8,20-21,30-31H2,1H3

AuxInfo 1/0/N:32,33,34,35,36,37,38,39,1,2,3,6,7,8,9,10,11,4,5,40,41,14,15,16,17,18,19,12,13,42,43,25,29,22,23,24,20,21,31,28,30,26,27,44,47,45,46,48/E:(9,10,11)(12,13,14,15,16,17)(22,23,24,25,26,27)(34,35,36)/CRV:48+1/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;s3;s4;s5;s6;d7;s8;d9;s10;d11;d12;d13s20;d14s15;d16s17;d18s19;;s20;s21;s26;d25s28;s27d28;s25;s29;;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s30s31s42;d26;d27;d31;s22s23s24s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;/rC:4.3142,17.2753,0;8.0811,13.5214,0;.5604,13.5084,0;;0,1.0056,0;5.1826,16.7793,0;3.4476,16.7763,0;7.5851,12.653,0;7.5821,14.388,0;1.0564,14.3767,0;1.0594,12.6417,0;.8679,-.4978,0;.8679,1.5134,0;5.1843,15.7741,0;3.4493,15.7711,0;6.5799,12.6513,0;6.5769,14.3863,0;2.0616,14.3785,0;2.0646,12.6435,0;1.7371,0,0;1.7358,1.0056,0;4.3177,15.2649,0;6.0707,13.5179,0;2.5707,13.5119,0;5.2158,.0003,0;2.6038,-.4989,0;2.6012,1.5123,0;3.4738,-.0003,0;4.3422,-.5013,0;3.4735,1.0078,0;5.2154,1.0084,0;4.3412,-1.5013,0;4.3311,7.5149,0;4.3329,6.5149,0;4.3294,8.5149,0;4.3346,5.5149,0;4.3277,9.5149,0;4.3363,4.5149,0;4.3259,10.5149,0;4.338,3.5149,0;4.3242,11.5149,0;4.3398,2.5149,0;4.3225,12.5149,0;4.3415,1.5149,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0817,1.5078,0;4.3207,13.5149,0;4.3134,17.7753,0;8.5811,13.5222,0;.0604,13.5075,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6148,17.0306,0;3.0145,17.0262,0;7.8365,12.2208,0;7.832,14.8211,0;.805,14.809,0;.8095,12.2087,0;.8677,-.9978,0;.8679,2.0134,0;5.6185,15.5261,0;3.016,15.5216,0;6.332,12.2171,0;6.3275,14.8196,0;2.3095,14.8127,0;2.314,12.2102,0;5.6486,-.2501,0;4.8412,-1.5018,0;3.8412,-1.5008,0;4.3407,-2.0013,0;3.8311,7.514,0;4.8311,7.5158,0;4.8329,6.5158,0;3.8329,6.514,0;3.8294,8.514,0;4.8294,8.5158,0;4.8346,5.5158,0;3.8346,5.514,0;3.8277,9.514,0;4.8277,9.5158,0;4.8363,4.5158,0;3.8363,4.514,0;3.8259,10.514,0;4.8259,10.5157,0;4.838,3.5158,0;3.838,3.514,0;3.8242,11.514,0;4.8242,11.5157,0;4.8398,2.5158,0;3.8398,2.514,0;3.8225,12.514,0;4.8225,12.5157,0;

Duplicates CHEMBL5191863_m2;CHEMBL5222422

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191863_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191863_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191863_m2.sdf

Formula	C₄₃H₄₅NO₃P
MW	654.81
InChIKey	WQPNCHJVHXOVMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	93
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	98
Rotat_Bonds	15
Unbranched_Chain	11
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	11.33
logP	8.4371
PSA	69.73
MR	202.398
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.06927
PM7_Total_Energy_ev	-7130.58862
PM7_Electronic_Energy_ev	-83194.67013
PM7_Dipole_Debye	21.10762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.956
PM7_LUMO_Energy_ev	-3.604
PM7_COSMO_Area_square_ang	647.54
PM7_COSMO_Volue_cubic_ang	836.21
PM7_Electron_Affinity_ev	3.604
PM7_Ionization_Energy_ev	10.956
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-7.28
PM7_Electronigativity_ev	7.28
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	7.208705114254625
OPENEYE_Name	11-(4-methyl-2,5,10-trioxo-benzo[g]quinolin-1-yl)undecyl-triphenyl-phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCCCCCn4c5c(c(cc4=O)C)C(=O)c6ccccc6C5=O
Canonical_SMILES	Cc1cc(=O)n(c2c1C(=O)c1ccccc1C2=O)CCCCCCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1
InChI	1/C43H45NO3P/c1-33-32-39(45)44(41-40(33)42(46)37-28-18-19-29-38(37)43(41)47)30-20-7-5-3-2-4-6-8-21-31-48(34-22-12-9-13-23-34,35-24-14-10-15-25-35)36-26-16-11-17-27-36/h9-19,22-29,32H,2-8,20-21,30-31H2,1H3/q+1
InChI_3D	1S/C43H46NO3P/c1-33-32-39(45)44(41-40(33)42(46)37-28-18-19-29-38(37)43(41)47)30-20-7-5-3-2-4-6-8-21-31-48(34-22-12-9-13-23-34,35-24-14-10-15-25-35)36-26-16-11-17-27-36/h9-19,22-29,32,48H,2-8,20-21,30-31H2,1H3
AuxInfo	1/0/N:32,33,34,35,36,37,38,39,1,2,3,6,7,8,9,10,11,4,5,40,41,14,15,16,17,18,19,12,13,42,43,25,29,22,23,24,20,21,31,28,30,26,27,44,47,45,46,48/E:(9,10,11)(12,13,14,15,16,17)(22,23,24,25,26,27)(34,35,36)/CRV:48+1/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;s3;s4;s5;s6;d7;s8;d9;s10;d11;d12;d13s20;d14s15;d16s17;d18s19;;s20;s21;s26;d25s28;s27d28;s25;s29;;s33;s33;s34;s35;s36;s37;s38;s39;s40;s41;s30s31s42;d26;d27;d31;s22s23s24s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;/rC:4.3142,17.2753,0;8.0811,13.5214,0;.5604,13.5084,0;;0,1.0056,0;5.1826,16.7793,0;3.4476,16.7763,0;7.5851,12.653,0;7.5821,14.388,0;1.0564,14.3767,0;1.0594,12.6417,0;.8679,-.4978,0;.8679,1.5134,0;5.1843,15.7741,0;3.4493,15.7711,0;6.5799,12.6513,0;6.5769,14.3863,0;2.0616,14.3785,0;2.0646,12.6435,0;1.7371,0,0;1.7358,1.0056,0;4.3177,15.2649,0;6.0707,13.5179,0;2.5707,13.5119,0;5.2158,.0003,0;2.6038,-.4989,0;2.6012,1.5123,0;3.4738,-.0003,0;4.3422,-.5013,0;3.4735,1.0078,0;5.2154,1.0084,0;4.3412,-1.5013,0;4.3311,7.5149,0;4.3329,6.5149,0;4.3294,8.5149,0;4.3346,5.5149,0;4.3277,9.5149,0;4.3363,4.5149,0;4.3259,10.5149,0;4.338,3.5149,0;4.3242,11.5149,0;4.3398,2.5149,0;4.3225,12.5149,0;4.3415,1.5149,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0817,1.5078,0;4.3207,13.5149,0;4.3134,17.7753,0;8.5811,13.5222,0;.0604,13.5075,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6148,17.0306,0;3.0145,17.0262,0;7.8365,12.2208,0;7.832,14.8211,0;.805,14.809,0;.8095,12.2087,0;.8677,-.9978,0;.8679,2.0134,0;5.6185,15.5261,0;3.016,15.5216,0;6.332,12.2171,0;6.3275,14.8196,0;2.3095,14.8127,0;2.314,12.2102,0;5.6486,-.2501,0;4.8412,-1.5018,0;3.8412,-1.5008,0;4.3407,-2.0013,0;3.8311,7.514,0;4.8311,7.5158,0;4.8329,6.5158,0;3.8329,6.514,0;3.8294,8.514,0;4.8294,8.5158,0;4.8346,5.5158,0;3.8346,5.514,0;3.8277,9.514,0;4.8277,9.5158,0;4.8363,4.5158,0;3.8363,4.514,0;3.8259,10.514,0;4.8259,10.5157,0;4.838,3.5158,0;3.838,3.514,0;3.8242,11.514,0;4.8242,11.5157,0;4.8398,2.5158,0;3.8398,2.514,0;3.8225,12.514,0;4.8225,12.5157,0;
Duplicates	CHEMBL5191863_m2;CHEMBL5222422
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191863_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191863_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191863_m2.sdf