CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199488_m2 (2542461)

Formula C₃₃H₂₈N₂O₂P

MW 515.57

InChIKey FQDWPLVFJMRWAM-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 3

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 7.12

logP 5.3511

PSA 65.55

MR 155.467

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.3661

PM7_Total_Energy_ev -5562.27608

PM7_Electronic_Energy_ev -55024.05976

PM7_Dipole_Debye 16.08729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.824

PM7_LUMO_Energy_ev -3.634

PM7_COSMO_Area_square_ang 498.87

PM7_COSMO_Volue_cubic_ang 622.93

PM7_Electron_Affinity_ev 3.634

PM7_Ionization_Energy_ev 11.824

PM7_Energy_Gap_ev 8.19

PM7_Global_Hardness_ev 4.095

PM7_Global_Softness_ev 0.2442002442002442

PM7_Chemical_Potential_ev -7.729

PM7_Electronigativity_ev 7.729

PM7_Back_Donation_Energy_ev -1.02375

PM7_Electrophilicity_ev 7.29394884004884

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

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCn4c5c(nc4C)C(=O)c6ccccc6C5=O

Canonical_SMILES O=C1c2c(nc(n2CCCP(c2ccccc2)(c2ccccc2)c2ccccc2)C)C(=O)c2c1cccc2

InChI 1/C33H28N2O2P/c1-24-34-30-31(33(37)29-21-12-11-20-28(29)32(30)36)35(24)22-13-23-38(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27/h2-12,14-21H,13,22-23H2,1H3/q+1

InChI_3D 1S/C33H29N2O2P/c1-24-34-30-31(33(37)29-21-12-11-20-28(29)32(30)36)35(24)22-13-23-38(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27/h2-12,14-21,38H,13,22-23H2,1H3

AuxInfo 1/0/N:30,1,2,3,6,7,8,9,10,11,4,5,31,14,15,16,17,18,19,12,13,32,33,27,22,23,24,20,21,25,26,28,29,34,35,36,37,38/E:(2,3,4)(5,6,7,8,9,10)(14,15,16,17,18,19)(25,26,27)/CRV:38+1/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25d27;s26s27s32;d28;d29;s22s23s24s33;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;/rC:6.832,8.6962,0;9.2446,3.957,0;2.0927,6.2836,0;;0,1.0057,0;7.503,7.9548,0;5.8531,8.4915,0;8.5032,3.286,0;9.0399,4.9359,0;2.8342,6.9546,0;2.2975,5.3047,0;.8679,-.4978,0;.8679,1.5135,0;7.1921,6.9989,0;5.5422,7.5356,0;7.5473,3.5969,0;8.084,5.2468,0;3.7901,6.6437,0;3.2534,4.9938,0;1.7371,0,0;1.7357,1.0057,0;6.21,6.7845,0;7.3329,4.5789,0;4.0045,5.6617,0;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;5.05,3.2184,0;4.7406,2.2674,0;5.3593,4.1693,0;4.4307,-.3142,0;4.4313,1.3165,0;2.6022,-1.4989,0;2.5999,2.5124,0;5.6687,5.1203,0;6.9866,9.1717,0;9.7201,3.8024,0;1.6173,6.4382,0;-.4327,-.2506,0;-.4337,1.2544,0;7.992,8.0593,0;5.5192,8.8637,0;8.6077,2.797,0;9.4121,5.2698,0;2.7297,7.4436,0;1.9253,4.9708,0;.8677,-.9978,0;.8679,2.0135,0;7.5276,6.6282,0;5.0527,7.4333,0;7.1766,3.2614,0;7.9817,5.7362,0;4.1608,6.9792,0;3.3557,4.5043,0;6.0236,1.0007,0;6.0232,.0007,0;6.5234,.5005,0;4.5745,3.3731,0;5.5255,3.0637,0;5.2161,2.1128,0;4.2652,2.4221,0;4.8839,4.324,0;5.8348,4.0147,0;

Duplicates CHEMBL5199488_m2;CHEMBL5222621

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199488_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199488_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199488_m2.sdf

Formula	C₃₃H₂₈N₂O₂P
MW	515.57
InChIKey	FQDWPLVFJMRWAM-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	3
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	7.12
logP	5.3511
PSA	65.55
MR	155.467
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.3661
PM7_Total_Energy_ev	-5562.27608
PM7_Electronic_Energy_ev	-55024.05976
PM7_Dipole_Debye	16.08729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.824
PM7_LUMO_Energy_ev	-3.634
PM7_COSMO_Area_square_ang	498.87
PM7_COSMO_Volue_cubic_ang	622.93
PM7_Electron_Affinity_ev	3.634
PM7_Ionization_Energy_ev	11.824
PM7_Energy_Gap_ev	8.19
PM7_Global_Hardness_ev	4.095
PM7_Global_Softness_ev	0.2442002442002442
PM7_Chemical_Potential_ev	-7.729
PM7_Electronigativity_ev	7.729
PM7_Back_Donation_Energy_ev	-1.02375
PM7_Electrophilicity_ev	7.29394884004884
OPENEYE_Name	3-(2-methyl-4,9-dioxo-benzo[f]benzimidazol-3-yl)propyl-triphenyl-phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCn4c5c(nc4C)C(=O)c6ccccc6C5=O
Canonical_SMILES	O=C1c2c(nc(n2CCCP(c2ccccc2)(c2ccccc2)c2ccccc2)C)C(=O)c2c1cccc2
InChI	1/C33H28N2O2P/c1-24-34-30-31(33(37)29-21-12-11-20-28(29)32(30)36)35(24)22-13-23-38(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27/h2-12,14-21H,13,22-23H2,1H3/q+1
InChI_3D	1S/C33H29N2O2P/c1-24-34-30-31(33(37)29-21-12-11-20-28(29)32(30)36)35(24)22-13-23-38(25-14-5-2-6-15-25,26-16-7-3-8-17-26)27-18-9-4-10-19-27/h2-12,14-21,38H,13,22-23H2,1H3
AuxInfo	1/0/N:30,1,2,3,6,7,8,9,10,11,4,5,31,14,15,16,17,18,19,12,13,32,33,27,22,23,24,20,21,25,26,28,29,34,35,36,37,38/E:(2,3,4)(5,6,7,8,9,10)(14,15,16,17,18,19)(25,26,27)/CRV:38+1/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25d27;s26s27s32;d28;d29;s22s23s24s33;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;/rC:6.832,8.6962,0;9.2446,3.957,0;2.0927,6.2836,0;;0,1.0057,0;7.503,7.9548,0;5.8531,8.4915,0;8.5032,3.286,0;9.0399,4.9359,0;2.8342,6.9546,0;2.2975,5.3047,0;.8679,-.4978,0;.8679,1.5135,0;7.1921,6.9989,0;5.5422,7.5356,0;7.5473,3.5969,0;8.084,5.2468,0;3.7901,6.6437,0;3.2534,4.9938,0;1.7371,0,0;1.7357,1.0057,0;6.21,6.7845,0;7.3329,4.5789,0;4.0045,5.6617,0;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;5.05,3.2184,0;4.7406,2.2674,0;5.3593,4.1693,0;4.4307,-.3142,0;4.4313,1.3165,0;2.6022,-1.4989,0;2.5999,2.5124,0;5.6687,5.1203,0;6.9866,9.1717,0;9.7201,3.8024,0;1.6173,6.4382,0;-.4327,-.2506,0;-.4337,1.2544,0;7.992,8.0593,0;5.5192,8.8637,0;8.6077,2.797,0;9.4121,5.2698,0;2.7297,7.4436,0;1.9253,4.9708,0;.8677,-.9978,0;.8679,2.0135,0;7.5276,6.6282,0;5.0527,7.4333,0;7.1766,3.2614,0;7.9817,5.7362,0;4.1608,6.9792,0;3.3557,4.5043,0;6.0236,1.0007,0;6.0232,.0007,0;6.5234,.5005,0;4.5745,3.3731,0;5.5255,3.0637,0;5.2161,2.1128,0;4.2652,2.4221,0;4.8839,4.324,0;5.8348,4.0147,0;
Duplicates	CHEMBL5199488_m2;CHEMBL5222621
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199488_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199488_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199488_m2.sdf