CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07393 (6832)

Formula C₂₄H₂₁N₂P

MW 368.42

InChIKey GSKNNHAAFLPYHG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 6.6652

PSA 25.78

MR 114.381

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.43327

PM7_Total_Energy_ev -3777.89458

PM7_Electronic_Energy_ev -32177.28811

PM7_Dipole_Debye 3.86216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 371.61

PM7_COSMO_Volue_cubic_ang 449.79

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 8.146

PM7_Global_Hardness_ev 4.073

PM7_Global_Softness_ev 0.24551927326295114

PM7_Chemical_Potential_ev -5.113

PM7_Electronigativity_ev 5.113

PM7_Back_Donation_Energy_ev -1.01825

PM7_Electrophilicity_ev 3.209276822980604

OPENEYE_Name 2-[2-phenyl-3-(2-pyridyl)-4,5,6,7-tetrahydroisophosphindol-1-yl]pyridine

SMILES c1ccc(cc1)p2c(c3c(c2c4ccccn4)CCCC3)c5ccccn5

Canonical_SMILES c1ccc(cc1)p1c(c2ccccn2)c2c(c1c1ccccn1)CCCC2

InChI 1/C24H21N2P/c1-2-10-18(11-3-1)27-23(21-14-6-8-16-25-21)19-12-4-5-13-20(19)24(27)22-15-7-9-17-26-22/h1-3,6-11,14-17H,4-5,12-13H2

InChI_3D 1S/C24H21N2P/c1-2-10-18(11-3-1)27-23(21-14-6-8-16-25-21)19-12-4-5-13-20(19)24(27)22-15-7-9-17-26-22/h1-3,6-11,14-17H,4-5,12-13H2

AuxInfo 1/0/N:1,2,3,23,24,4,5,6,7,8,9,21,22,10,11,12,13,14,19,20,15,16,17,18,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNPHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6;s7;d8s9;d10;d11;s15;s16;d17;d18s19;s19;s20;s21;s22s23;d12s15;d13s16;s14s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-.9443,5.5255,0;.0068,5.8346,0;-1.1578,4.5485,0;;4.648,5.1317,0;-.8675,.4975,0;4.0674,5.9459,0;.7519,5.1598,0;-.4127,3.8738,0;.8675,.4975,0;4.2385,4.2193,0;-.8675,1.5027,0;3.0671,5.8467,0;.5459,4.176,0;.8675,1.5027,0;3.2382,4.1202,0;1.735,2.0001,0;2.8288,3.2078,0;2.6537,1.5877,0;3.3297,2.3341,0;2.9561,.6286,0;4.3065,2.1195,0;3.9404,.4223,0;4.6156,1.1678,0;0,2.0104,0;2.6474,4.9334,0;1.843,3.0013,0;-1.3149,5.8611,0;.1114,6.3235,0;-1.634,4.3961,0;0,-.5,0;5.1456,5.181,0;-1.3001,.2469,0;4.2741,6.4011,0;1.2274,5.3144,0;-.5195,3.3853,0;1.3001,.2469,0;4.5306,3.8135,0;-1.3012,1.7514,0;2.7768,6.2538,0;2.9381,.1289,0;2.4606,.5614,0;4.3262,2.6191,0;4.8018,2.188,0;4.3642,.1569,0;3.7535,-.0415,0;5.0573,1.4021,0;4.9226,.7732,0;

Duplicates DB07393

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07393.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07393.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07393.sdf

Formula	C₂₄H₂₁N₂P
MW	368.42
InChIKey	GSKNNHAAFLPYHG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	6.6652
PSA	25.78
MR	114.381
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.43327
PM7_Total_Energy_ev	-3777.89458
PM7_Electronic_Energy_ev	-32177.28811
PM7_Dipole_Debye	3.86216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	371.61
PM7_COSMO_Volue_cubic_ang	449.79
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	8.146
PM7_Global_Hardness_ev	4.073
PM7_Global_Softness_ev	0.24551927326295114
PM7_Chemical_Potential_ev	-5.113
PM7_Electronigativity_ev	5.113
PM7_Back_Donation_Energy_ev	-1.01825
PM7_Electrophilicity_ev	3.209276822980604
OPENEYE_Name	2-[2-phenyl-3-(2-pyridyl)-4,5,6,7-tetrahydroisophosphindol-1-yl]pyridine
SMILES	c1ccc(cc1)p2c(c3c(c2c4ccccn4)CCCC3)c5ccccn5
Canonical_SMILES	c1ccc(cc1)p1c(c2ccccn2)c2c(c1c1ccccn1)CCCC2
InChI	1/C24H21N2P/c1-2-10-18(11-3-1)27-23(21-14-6-8-16-25-21)19-12-4-5-13-20(19)24(27)22-15-7-9-17-26-22/h1-3,6-11,14-17H,4-5,12-13H2
InChI_3D	1S/C24H21N2P/c1-2-10-18(11-3-1)27-23(21-14-6-8-16-25-21)19-12-4-5-13-20(19)24(27)22-15-7-9-17-26-22/h1-3,6-11,14-17H,4-5,12-13H2
AuxInfo	1/0/N:1,2,3,23,24,4,5,6,7,8,9,21,22,10,11,12,13,14,19,20,15,16,17,18,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNPHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6;s7;d8s9;d10;d11;s15;s16;d17;d18s19;s19;s20;s21;s22s23;d12s15;d13s16;s14s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-.9443,5.5255,0;.0068,5.8346,0;-1.1578,4.5485,0;;4.648,5.1317,0;-.8675,.4975,0;4.0674,5.9459,0;.7519,5.1598,0;-.4127,3.8738,0;.8675,.4975,0;4.2385,4.2193,0;-.8675,1.5027,0;3.0671,5.8467,0;.5459,4.176,0;.8675,1.5027,0;3.2382,4.1202,0;1.735,2.0001,0;2.8288,3.2078,0;2.6537,1.5877,0;3.3297,2.3341,0;2.9561,.6286,0;4.3065,2.1195,0;3.9404,.4223,0;4.6156,1.1678,0;0,2.0104,0;2.6474,4.9334,0;1.843,3.0013,0;-1.3149,5.8611,0;.1114,6.3235,0;-1.634,4.3961,0;0,-.5,0;5.1456,5.181,0;-1.3001,.2469,0;4.2741,6.4011,0;1.2274,5.3144,0;-.5195,3.3853,0;1.3001,.2469,0;4.5306,3.8135,0;-1.3012,1.7514,0;2.7768,6.2538,0;2.9381,.1289,0;2.4606,.5614,0;4.3262,2.6191,0;4.8018,2.188,0;4.3642,.1569,0;3.7535,-.0415,0;5.0573,1.4021,0;4.9226,.7732,0;
Duplicates	DB07393
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07393.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07393.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07393.sdf