CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190629_m2 (2532874)

Formula C₄₁H₄₄N₂O₂P

MW 627.78

InChIKey SDFPUFROGPLUSN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 95

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 11.07

logP 8.4719

PSA 65.55

MR 193.923

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.66868

PM7_Total_Energy_ev -6762.06269

PM7_Electronic_Energy_ev -78557.45188

PM7_Dipole_Debye 17.97247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.452

PM7_LUMO_Energy_ev -3.462

PM7_COSMO_Area_square_ang 597.68

PM7_COSMO_Volue_cubic_ang 816.68

PM7_Electron_Affinity_ev 3.462

PM7_Ionization_Energy_ev 11.452

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -7.457

PM7_Electronigativity_ev 7.457

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 6.959555569461827

OPENEYE_Name 11-(2-methyl-4,9-dioxo-benzo[f]benzimidazol-3-yl)undecyl-triphenyl-phosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCCCCCn4c5c(nc4C)C(=O)c6ccccc6C5=O

Canonical_SMILES Cc1nc2c(n1CCCCCCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)c1c(C2=O)cccc1

InChI 1/C41H44N2O2P/c1-32-42-38-39(41(45)37-29-19-18-28-36(37)40(38)44)43(32)30-20-7-5-3-2-4-6-8-21-31-46(33-22-12-9-13-23-33,34-24-14-10-15-25-34)35-26-16-11-17-27-35/h9-19,22-29H,2-8,20-21,30-31H2,1H3/q+1

InChI_3D 1S/C41H45N2O2P/c1-32-42-38-39(41(45)37-29-19-18-28-36(37)40(38)44)43(32)30-20-7-5-3-2-4-6-8-21-31-46(33-22-12-9-13-23-33,34-24-14-10-15-25-34)35-26-16-11-17-27-35/h9-19,22-29,46H,2-8,20-21,30-31H2,1H3

AuxInfo 1/0/N:30,31,32,33,34,35,36,37,1,2,3,6,7,8,9,10,11,4,5,38,39,14,15,16,17,18,19,12,13,40,41,27,22,23,24,20,21,25,26,28,29,42,43,44,45,46/E:(9,10,11)(12,13,14,15,16,17)(22,23,24,25,26,27)(33,34,35)/CRV:46+1/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;s37;s38;s39;s25d27;s26s27s40;d28;d29;s22s23s24s41;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;s38;s38;s39;s39;s40;s40;s41;s41;/rC:9.3067,16.3038,0;11.7194,11.5646,0;4.5675,13.8912,0;;0,1.0057,0;9.9778,15.5624,0;8.3279,16.0991,0;10.978,10.8936,0;11.5147,12.5435,0;5.309,14.5622,0;4.7723,12.9123,0;.8679,-.4978,0;.8679,1.5135,0;9.6668,14.6065,0;8.0169,15.1432,0;10.0221,11.2045,0;10.5588,12.8544,0;6.2649,14.2512,0;5.7282,12.6014,0;1.7371,0,0;1.7357,1.0057,0;8.6848,14.392,0;9.8076,12.1865,0;6.4793,13.2692,0;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;6.2874,7.0222,0;5.978,6.0712,0;6.5967,7.9731,0;5.6687,5.1203,0;6.9061,8.9241,0;5.3593,4.1693,0;7.2154,9.875,0;5.05,3.2184,0;7.5248,10.826,0;4.7406,2.2674,0;7.8341,11.7769,0;4.4307,-.3142,0;4.4313,1.3165,0;2.6022,-1.4989,0;2.5999,2.5124,0;8.1435,12.7279,0;9.4614,16.7793,0;12.1949,11.4099,0;4.092,14.0458,0;-.4327,-.2506,0;-.4337,1.2544,0;10.4667,15.6669,0;7.994,16.4713,0;11.0825,10.4046,0;11.8869,12.8774,0;5.2045,15.0512,0;4.4001,12.5784,0;.8677,-.9978,0;.8679,2.0135,0;10.0024,14.2358,0;7.5275,15.0409,0;9.6514,10.869,0;10.4564,13.3438,0;6.6356,14.5868,0;5.8305,12.1119,0;6.0236,1.0007,0;6.0232,.0007,0;6.5234,.5005,0;5.8119,7.1769,0;6.7629,6.8675,0;6.4535,5.9166,0;5.5026,6.2259,0;6.1213,8.1278,0;7.0722,7.8185,0;6.1442,4.9656,0;5.1932,5.275,0;6.4306,9.0788,0;7.3816,8.7694,0;5.8348,4.0147,0;4.8839,4.324,0;6.74,10.0297,0;7.6909,9.7204,0;5.5255,3.0637,0;4.5745,3.3731,0;7.0493,10.9807,0;8.0002,10.6713,0;5.2161,2.1128,0;4.2652,2.4221,0;7.3586,11.9316,0;8.3096,11.6223,0;

Duplicates CHEMBL5190629_m2;CHEMBL5221886

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190629_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190629_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190629_m2.sdf

Formula	C₄₁H₄₄N₂O₂P
MW	627.78
InChIKey	SDFPUFROGPLUSN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	95
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	11.07
logP	8.4719
PSA	65.55
MR	193.923
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.66868
PM7_Total_Energy_ev	-6762.06269
PM7_Electronic_Energy_ev	-78557.45188
PM7_Dipole_Debye	17.97247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.452
PM7_LUMO_Energy_ev	-3.462
PM7_COSMO_Area_square_ang	597.68
PM7_COSMO_Volue_cubic_ang	816.68
PM7_Electron_Affinity_ev	3.462
PM7_Ionization_Energy_ev	11.452
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-7.457
PM7_Electronigativity_ev	7.457
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	6.959555569461827
OPENEYE_Name	11-(2-methyl-4,9-dioxo-benzo[f]benzimidazol-3-yl)undecyl-triphenyl-phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCCCCCn4c5c(nc4C)C(=O)c6ccccc6C5=O
Canonical_SMILES	Cc1nc2c(n1CCCCCCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)c1c(C2=O)cccc1
InChI	1/C41H44N2O2P/c1-32-42-38-39(41(45)37-29-19-18-28-36(37)40(38)44)43(32)30-20-7-5-3-2-4-6-8-21-31-46(33-22-12-9-13-23-33,34-24-14-10-15-25-34)35-26-16-11-17-27-35/h9-19,22-29H,2-8,20-21,30-31H2,1H3/q+1
InChI_3D	1S/C41H45N2O2P/c1-32-42-38-39(41(45)37-29-19-18-28-36(37)40(38)44)43(32)30-20-7-5-3-2-4-6-8-21-31-46(33-22-12-9-13-23-33,34-24-14-10-15-25-34)35-26-16-11-17-27-35/h9-19,22-29,46H,2-8,20-21,30-31H2,1H3
AuxInfo	1/0/N:30,31,32,33,34,35,36,37,1,2,3,6,7,8,9,10,11,4,5,38,39,14,15,16,17,18,19,12,13,40,41,27,22,23,24,20,21,25,26,28,29,42,43,44,45,46/E:(9,10,11)(12,13,14,15,16,17)(22,23,24,25,26,27)(33,34,35)/CRV:46+1/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;s37;s38;s39;s25d27;s26s27s40;d28;d29;s22s23s24s41;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;s38;s38;s39;s39;s40;s40;s41;s41;/rC:9.3067,16.3038,0;11.7194,11.5646,0;4.5675,13.8912,0;;0,1.0057,0;9.9778,15.5624,0;8.3279,16.0991,0;10.978,10.8936,0;11.5147,12.5435,0;5.309,14.5622,0;4.7723,12.9123,0;.8679,-.4978,0;.8679,1.5135,0;9.6668,14.6065,0;8.0169,15.1432,0;10.0221,11.2045,0;10.5588,12.8544,0;6.2649,14.2512,0;5.7282,12.6014,0;1.7371,0,0;1.7357,1.0057,0;8.6848,14.392,0;9.8076,12.1865,0;6.4793,13.2692,0;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;6.2874,7.0222,0;5.978,6.0712,0;6.5967,7.9731,0;5.6687,5.1203,0;6.9061,8.9241,0;5.3593,4.1693,0;7.2154,9.875,0;5.05,3.2184,0;7.5248,10.826,0;4.7406,2.2674,0;7.8341,11.7769,0;4.4307,-.3142,0;4.4313,1.3165,0;2.6022,-1.4989,0;2.5999,2.5124,0;8.1435,12.7279,0;9.4614,16.7793,0;12.1949,11.4099,0;4.092,14.0458,0;-.4327,-.2506,0;-.4337,1.2544,0;10.4667,15.6669,0;7.994,16.4713,0;11.0825,10.4046,0;11.8869,12.8774,0;5.2045,15.0512,0;4.4001,12.5784,0;.8677,-.9978,0;.8679,2.0135,0;10.0024,14.2358,0;7.5275,15.0409,0;9.6514,10.869,0;10.4564,13.3438,0;6.6356,14.5868,0;5.8305,12.1119,0;6.0236,1.0007,0;6.0232,.0007,0;6.5234,.5005,0;5.8119,7.1769,0;6.7629,6.8675,0;6.4535,5.9166,0;5.5026,6.2259,0;6.1213,8.1278,0;7.0722,7.8185,0;6.1442,4.9656,0;5.1932,5.275,0;6.4306,9.0788,0;7.3816,8.7694,0;5.8348,4.0147,0;4.8839,4.324,0;6.74,10.0297,0;7.6909,9.7204,0;5.5255,3.0637,0;4.5745,3.3731,0;7.0493,10.9807,0;8.0002,10.6713,0;5.2161,2.1128,0;4.2652,2.4221,0;7.3586,11.9316,0;8.3096,11.6223,0;
Duplicates	CHEMBL5190629_m2;CHEMBL5221886
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190629_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190629_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190629_m2.sdf