CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195520_m2 (2538251)

Formula C₃₁H₃₁N₃O₂P

MW 508.58

InChIKey SFGCNVHSOZWCJM-VXHUSUAXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.58

logP 5.80094

PSA 122.26

MR 150.192

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.54962

PM7_Total_Energy_ev -5543.43054

PM7_Electronic_Energy_ev -49306.11461

PM7_Dipole_Debye 9.23914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.381

PM7_LUMO_Energy_ev -4.567

PM7_COSMO_Area_square_ang 562.7

PM7_COSMO_Volue_cubic_ang 653.36

PM7_Electron_Affinity_ev 4.567

PM7_Ionization_Energy_ev 12.381

PM7_Energy_Gap_ev 7.814

PM7_Global_Hardness_ev 3.907

PM7_Global_Softness_ev 0.2559508574353724

PM7_Chemical_Potential_ev -8.474

PM7_Electronigativity_ev 8.474

PM7_Back_Donation_Energy_ev -0.97675

PM7_Electrophilicity_ev 9.189746096749424

OPENEYE_Name 9-carboxynonyl-tris(4-cyanophenyl)phosphonium

SMILES C(#N)c1ccc(cc1)[P+](c2ccc(cc2)C#N)(c3ccc(cc3)C#N)CCCCCCCCCC(=O)O

Canonical_SMILES N#Cc1ccc(cc1)P(c1ccc(cc1)C#N)(c1ccc(cc1)C#N)CCCCCCCCCC(=O)O

InChI 1/C31H30N3O2P/c32-22-25-9-15-28(16-10-25)37(29-17-11-26(23-33)12-18-29,30-19-13-27(24-34)14-20-30)21-7-5-3-1-2-4-6-8-31(35)36/h9-20H,1-8,21H2/p+1/fC31H31N3O2P/h35H/q+1

InChI_3D 1S/C31H32N3O2P/c32-22-25-9-15-28(16-10-25)37(29-17-11-26(23-33)12-18-29,30-19-13-27(24-34)14-20-30)21-7-5-3-1-2-4-6-8-31(35)36/h9-20,37H,1-8,21H2,(H,35,36)

AuxInfo 1/1/N:27,26,28,25,29,24,30,23,4,5,6,7,8,9,10,11,12,13,14,15,31,1,2,3,16,17,18,19,20,21,22,32,33,34,35,36,37/E:(9,10,11,12,13,14)(15,16,17,18,19,20)(22,23,24)(25,26,27)(28,29,30)(32,33,34)(35,36)/F:27,26,28,25,29,24,30,23,4,5,6,7,8,9,10,11,12,13,14,15,31,1,2,3,16,17,18,19,20,21,22,32,33,34,36,35,37/E:(9,10,11,12,13,14)(15,16,17,18,19,20)(22,23,24)(25,26,27)(28,29,30)(32,33,34)/CRV:36-1,37+1/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;d4;s5;d6;s7;d8;s9;s1s4d5;s2s6d7;s3s8d9;s10d11;s12d13;s14d15;;s22;s23;s24;s25;s26;s27;s28;s29;s30;t1;t2;t3;d22;s22;s19s20s21s31;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s36;/rC:0,-1,0;-4.7604,3.7604,0;4.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;3.2629,2.8929,0;3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;2.2577,2.8929,0;2.2577,4.6279,0;;-3.7604,3.7604,0;3.7604,3.7604,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;0,13.7604,0;0,12.7604,0;0,11.7604,0;0,10.7604,0;0,9.7604,0;0,8.7604,0;0,7.7604,0;0,6.7604,0;0,5.7604,0;0,4.7604,0;0,-2,0;-5.7604,3.7604,0;5.7604,3.7604,0;.866,14.2604,0;-.866,14.2604,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;2.009,2.4592,0;2.009,5.0616,0;.5,12.7604,0;-.5,12.7604,0;.5,11.7604,0;-.5,11.7604,0;.5,10.7604,0;-.5,10.7604,0;.5,9.7604,0;-.5,9.7604,0;.5,8.7604,0;-.5,8.7604,0;.5,7.7604,0;-.5,7.7604,0;.5,6.7604,0;-.5,6.7604,0;.5,5.7604,0;-.5,5.7604,0;.5,4.7604,0;-.5,4.7604,0;-.866,14.7604,0;

Duplicates CHEMBL5195520_m2;CHEMBL5222189

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195520_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195520_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195520_m2.sdf

Formula	C₃₁H₃₁N₃O₂P
MW	508.58
InChIKey	SFGCNVHSOZWCJM-VXHUSUAXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.58
logP	5.80094
PSA	122.26
MR	150.192
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.54962
PM7_Total_Energy_ev	-5543.43054
PM7_Electronic_Energy_ev	-49306.11461
PM7_Dipole_Debye	9.23914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.381
PM7_LUMO_Energy_ev	-4.567
PM7_COSMO_Area_square_ang	562.7
PM7_COSMO_Volue_cubic_ang	653.36
PM7_Electron_Affinity_ev	4.567
PM7_Ionization_Energy_ev	12.381
PM7_Energy_Gap_ev	7.814
PM7_Global_Hardness_ev	3.907
PM7_Global_Softness_ev	0.2559508574353724
PM7_Chemical_Potential_ev	-8.474
PM7_Electronigativity_ev	8.474
PM7_Back_Donation_Energy_ev	-0.97675
PM7_Electrophilicity_ev	9.189746096749424
OPENEYE_Name	9-carboxynonyl-tris(4-cyanophenyl)phosphonium
SMILES	C(#N)c1ccc(cc1)[P+](c2ccc(cc2)C#N)(c3ccc(cc3)C#N)CCCCCCCCCC(=O)O
Canonical_SMILES	N#Cc1ccc(cc1)P(c1ccc(cc1)C#N)(c1ccc(cc1)C#N)CCCCCCCCCC(=O)O
InChI	1/C31H30N3O2P/c32-22-25-9-15-28(16-10-25)37(29-17-11-26(23-33)12-18-29,30-19-13-27(24-34)14-20-30)21-7-5-3-1-2-4-6-8-31(35)36/h9-20H,1-8,21H2/p+1/fC31H31N3O2P/h35H/q+1
InChI_3D	1S/C31H32N3O2P/c32-22-25-9-15-28(16-10-25)37(29-17-11-26(23-33)12-18-29,30-19-13-27(24-34)14-20-30)21-7-5-3-1-2-4-6-8-31(35)36/h9-20,37H,1-8,21H2,(H,35,36)
AuxInfo	1/1/N:27,26,28,25,29,24,30,23,4,5,6,7,8,9,10,11,12,13,14,15,31,1,2,3,16,17,18,19,20,21,22,32,33,34,35,36,37/E:(9,10,11,12,13,14)(15,16,17,18,19,20)(22,23,24)(25,26,27)(28,29,30)(32,33,34)(35,36)/F:27,26,28,25,29,24,30,23,4,5,6,7,8,9,10,11,12,13,14,15,31,1,2,3,16,17,18,19,20,21,22,32,33,34,36,35,37/E:(9,10,11,12,13,14)(15,16,17,18,19,20)(22,23,24)(25,26,27)(28,29,30)(32,33,34)/CRV:36-1,37+1/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;d4;s5;d6;s7;d8;s9;s1s4d5;s2s6d7;s3s8d9;s10d11;s12d13;s14d15;;s22;s23;s24;s25;s26;s27;s28;s29;s30;t1;t2;t3;d22;s22;s19s20s21s31;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s36;/rC:0,-1,0;-4.7604,3.7604,0;4.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;3.2629,2.8929,0;3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;2.2577,2.8929,0;2.2577,4.6279,0;;-3.7604,3.7604,0;3.7604,3.7604,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;0,13.7604,0;0,12.7604,0;0,11.7604,0;0,10.7604,0;0,9.7604,0;0,8.7604,0;0,7.7604,0;0,6.7604,0;0,5.7604,0;0,4.7604,0;0,-2,0;-5.7604,3.7604,0;5.7604,3.7604,0;.866,14.2604,0;-.866,14.2604,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;2.009,2.4592,0;2.009,5.0616,0;.5,12.7604,0;-.5,12.7604,0;.5,11.7604,0;-.5,11.7604,0;.5,10.7604,0;-.5,10.7604,0;.5,9.7604,0;-.5,9.7604,0;.5,8.7604,0;-.5,8.7604,0;.5,7.7604,0;-.5,7.7604,0;.5,6.7604,0;-.5,6.7604,0;.5,5.7604,0;-.5,5.7604,0;.5,4.7604,0;-.5,4.7604,0;-.866,14.7604,0;
Duplicates	CHEMBL5195520_m2;CHEMBL5222189
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195520_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195520_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195520_m2.sdf