CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186263_m2 (2528102)

Formula C₃₃H₃₆N₂P

MW 491.63

InChIKey XGJWJMGKWKJVQN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 9.96

logP 7.2893

PSA 31.41

MR 158.894

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 221.00915

PM7_Total_Energy_ev -5080.74675

PM7_Electronic_Energy_ev -49321.15776

PM7_Dipole_Debye 19.12124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.153

PM7_LUMO_Energy_ev -3.579

PM7_COSMO_Area_square_ang 532.46

PM7_COSMO_Volue_cubic_ang 635.73

PM7_Electron_Affinity_ev 3.579

PM7_Ionization_Energy_ev 10.153

PM7_Energy_Gap_ev 6.574

PM7_Global_Hardness_ev 3.287

PM7_Global_Softness_ev 0.304228780042592

PM7_Chemical_Potential_ev -6.866

PM7_Electronigativity_ev 6.866

PM7_Back_Donation_Energy_ev -0.82175

PM7_Electrophilicity_ev 7.170969881350776

OPENEYE_Name 7-(2-methylbenzimidazol-1-yl)heptyl-triphenyl-phosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCn4c5ccccc5nc4C

Canonical_SMILES Cc1nc2c(n1CCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1)cccc2

InChI 1/C33H36N2P/c1-28-34-32-24-14-15-25-33(32)35(28)26-16-3-2-4-17-27-36(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/C33H37N2P/c1-28-34-32-24-14-15-25-33(32)35(28)26-16-3-2-4-17-27-36(29-18-8-5-9-19-29,30-20-10-6-11-21-30)31-22-12-7-13-23-31/h5-15,18-25,36H,2-4,16-17,26-27H2,1H3

AuxInfo 1/0/N:26,27,28,29,1,2,3,6,7,8,9,10,11,4,5,30,31,14,15,16,17,18,19,12,13,32,33,25,22,23,24,20,21,34,35,36/E:(5,6,7)(8,9,10,11,12,13)(18,19,20,21,22,23)(29,30,31)/CRV:36+1/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;s3;s4;s5;s6;d7;s8;d9;s10;d11;d12;d13s20;d14s15;d16s17;d18s19;;s25;;s27;s27;s28;s29;s30;s31;s20d25;s21s25s32;s22s23s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;/rC:6.3284,12.5015,0;8.7425,7.763,0;1.5899,10.0873,0;;0,1.0058,0;6.9996,11.7602,0;5.3496,12.2964,0;8.0013,7.0917,0;8.5375,8.7418,0;2.3311,10.7586,0;1.7949,9.1085,0;.868,-.4979,0;.868,1.5137,0;6.689,10.8042,0;5.0389,11.3404,0;7.0453,7.4024,0;7.5815,9.0525,0;3.2871,10.4479,0;2.7509,8.7979,0;1.736,-.0013,0;1.736,1.0058,0;5.707,10.5895,0;6.8305,8.3843,0;3.5019,9.466,0;3.2858,.5022,0;4.2858,.5023,0;3.93,5.121,0;3.621,4.1699,0;4.2391,6.072,0;3.3119,3.2189,0;4.5481,7.0231,0;3.0029,2.2678,0;4.8572,7.9741,0;2.6938,-.3126,0;2.6938,1.3168,0;5.1662,8.9252,0;6.4829,12.977,0;9.218,7.6085,0;1.1144,10.2418,0;-.4327,-.2506,0;-.4337,1.2545,0;7.4886,11.8649,0;5.0156,12.6685,0;8.1059,6.6028,0;8.9095,9.0758,0;2.2265,11.2475,0;1.4229,8.7745,0;.8677,-.9979,0;.868,2.0137,0;7.0246,10.4336,0;4.5495,11.2379,0;6.6747,7.0667,0;7.479,9.5418,0;3.6577,10.7836,0;2.8534,8.3085,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;3.4545,5.2755,0;4.4055,4.9665,0;4.0965,4.0154,0;3.1454,4.3245,0;3.7635,6.2266,0;4.7146,5.9175,0;3.7874,3.0644,0;2.8364,3.3734,0;4.0726,7.1776,0;5.0236,6.8685,0;3.4784,2.1133,0;2.5273,2.4224,0;4.3816,8.1286,0;5.3327,7.8196,0;

Duplicates CHEMBL5186263_m2;CHEMBL5222098

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186263_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186263_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186263_m2.sdf

Formula	C₃₃H₃₆N₂P
MW	491.63
InChIKey	XGJWJMGKWKJVQN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	9.96
logP	7.2893
PSA	31.41
MR	158.894
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	221.00915
PM7_Total_Energy_ev	-5080.74675
PM7_Electronic_Energy_ev	-49321.15776
PM7_Dipole_Debye	19.12124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.153
PM7_LUMO_Energy_ev	-3.579
PM7_COSMO_Area_square_ang	532.46
PM7_COSMO_Volue_cubic_ang	635.73
PM7_Electron_Affinity_ev	3.579
PM7_Ionization_Energy_ev	10.153
PM7_Energy_Gap_ev	6.574
PM7_Global_Hardness_ev	3.287
PM7_Global_Softness_ev	0.304228780042592
PM7_Chemical_Potential_ev	-6.866
PM7_Electronigativity_ev	6.866
PM7_Back_Donation_Energy_ev	-0.82175
PM7_Electrophilicity_ev	7.170969881350776
OPENEYE_Name	7-(2-methylbenzimidazol-1-yl)heptyl-triphenyl-phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCn4c5ccccc5nc4C
Canonical_SMILES	Cc1nc2c(n1CCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1)cccc2
InChI	1/C33H36N2P/c1-28-34-32-24-14-15-25-33(32)35(28)26-16-3-2-4-17-27-36(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/C33H37N2P/c1-28-34-32-24-14-15-25-33(32)35(28)26-16-3-2-4-17-27-36(29-18-8-5-9-19-29,30-20-10-6-11-21-30)31-22-12-7-13-23-31/h5-15,18-25,36H,2-4,16-17,26-27H2,1H3
AuxInfo	1/0/N:26,27,28,29,1,2,3,6,7,8,9,10,11,4,5,30,31,14,15,16,17,18,19,12,13,32,33,25,22,23,24,20,21,34,35,36/E:(5,6,7)(8,9,10,11,12,13)(18,19,20,21,22,23)(29,30,31)/CRV:36+1/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;s3;s4;s5;s6;d7;s8;d9;s10;d11;d12;d13s20;d14s15;d16s17;d18s19;;s25;;s27;s27;s28;s29;s30;s31;s20d25;s21s25s32;s22s23s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;/rC:6.3284,12.5015,0;8.7425,7.763,0;1.5899,10.0873,0;;0,1.0058,0;6.9996,11.7602,0;5.3496,12.2964,0;8.0013,7.0917,0;8.5375,8.7418,0;2.3311,10.7586,0;1.7949,9.1085,0;.868,-.4979,0;.868,1.5137,0;6.689,10.8042,0;5.0389,11.3404,0;7.0453,7.4024,0;7.5815,9.0525,0;3.2871,10.4479,0;2.7509,8.7979,0;1.736,-.0013,0;1.736,1.0058,0;5.707,10.5895,0;6.8305,8.3843,0;3.5019,9.466,0;3.2858,.5022,0;4.2858,.5023,0;3.93,5.121,0;3.621,4.1699,0;4.2391,6.072,0;3.3119,3.2189,0;4.5481,7.0231,0;3.0029,2.2678,0;4.8572,7.9741,0;2.6938,-.3126,0;2.6938,1.3168,0;5.1662,8.9252,0;6.4829,12.977,0;9.218,7.6085,0;1.1144,10.2418,0;-.4327,-.2506,0;-.4337,1.2545,0;7.4886,11.8649,0;5.0156,12.6685,0;8.1059,6.6028,0;8.9095,9.0758,0;2.2265,11.2475,0;1.4229,8.7745,0;.8677,-.9979,0;.868,2.0137,0;7.0246,10.4336,0;4.5495,11.2379,0;6.6747,7.0667,0;7.479,9.5418,0;3.6577,10.7836,0;2.8534,8.3085,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;3.4545,5.2755,0;4.4055,4.9665,0;4.0965,4.0154,0;3.1454,4.3245,0;3.7635,6.2266,0;4.7146,5.9175,0;3.7874,3.0644,0;2.8364,3.3734,0;4.0726,7.1776,0;5.0236,6.8685,0;3.4784,2.1133,0;2.5273,2.4224,0;4.3816,8.1286,0;5.3327,7.8196,0;
Duplicates	CHEMBL5186263_m2;CHEMBL5222098
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186263_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186263_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186263_m2.sdf