CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103465_s0_p0 (3568)

Formula C₂₇H₃₁N₃O₂

MW 429.56

InChIKey KBEAGBIQEIUGAW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.6656

PSA 56.67

MR 134.469

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.59405

PM7_Total_Energy_ev -4883.1118

PM7_Electronic_Energy_ev -44717.80664

PM7_Dipole_Debye 1.52116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -0.067

PM7_COSMO_Area_square_ang 458.82

PM7_COSMO_Volue_cubic_ang 541.82

PM7_Electron_Affinity_ev 0.067

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 9.059

PM7_Global_Hardness_ev 4.5295

PM7_Global_Softness_ev 0.22077491996909152

PM7_Chemical_Potential_ev -4.5965

PM7_Electronigativity_ev 4.5965

PM7_Back_Donation_Energy_ev -1.132375

PM7_Electrophilicity_ev 2.3322455293078708

OPENEYE_Name 1-[4-[(1~{S})-2-hydroxy-1-(2-methyl-3-pyridyl)ethyl]piperazin-1-yl]-3,3-diphenyl-propan-1-one

SMILES c1ccc(cc1)C(c2ccccc2)CC(=O)N3CCN(CC3)C(c4cccnc4C)CO

Canonical_SMILES OC[C@H](c1cccnc1C)N1CCN(CC1)C(=O)CC(c1ccccc1)c1ccccc1

InChI 1/C27H31N3O2/c1-21-24(13-8-14-28-21)26(20-31)29-15-17-30(18-16-29)27(32)19-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25-26,31H,15-20H2,1H3

InChI_3D 1S/C27H31N3O2/c1-21-24(13-8-14-28-21)26(20-31)29-15-17-30(18-16-29)27(32)19-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25-26,31H,15-20H2,1H3/t26-/m1/s1

AuxInfo 1/0/N:23,1,2,3,4,5,6,7,8,9,10,11,12,13,21,22,19,20,24,25,17,14,15,16,26,27,18,28,30,29,32,31/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(22,23)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d16;;;;s19;s20;s17;s18;;s14s15s24;s16s25;d13s17;s18s19s20;s21s22s27;d18;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s32;/rC:7.0078,1.1151,0;10.7587,-5.4036,0;6.504,.2512,0;8.0078,1.1165,0;11.2625,-4.5397,0;9.7587,-5.405,0;-.8675,.4975,0;7.0053,-.62,0;8.5091,.2453,0;10.7612,-3.6684,0;9.2574,-4.5337,0;;-.8675,1.5027,0;8.0104,-.6274,0;9.756,-3.661,0;.8675,.4975,0;.8675,1.5027,0;7.1497,-3.1417,0;5.6397,-1.2645,0;4.7701,-2.7657,0;4.77,-.7607,0;3.9004,-2.2618,0;2.3856,2.3732,0;8.0165,-2.643,0;1.8805,-1.245,0;8.8832,-2.1442,0;2.3818,-.3797,0;0,2.0104,0;5.6355,-2.2645,0;3.896,-1.2569,0;7.1483,-4.1417,0;1.3793,-2.1103,0;6.7584,1.5485,0;11.0081,-5.8369,0;6.004,.2527,0;8.2578,1.5496,0;11.7625,-4.5411,0;9.5087,-5.838,0;-1.3001,.2469,0;6.7534,-1.0519,0;9.0091,.246,0;11.0131,-3.2365,0;8.7574,-4.5345,0;0,-.5,0;-1.3012,1.7514,0;6.1318,-1.353,0;5.8118,-.7951,0;4.4485,-3.1485,0;5.0917,-3.1485,0;5.0927,-.3788,0;4.4506,-.376,0;3.4078,-2.1762,0;3.7296,-2.7318,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;8.2659,-3.0763,0;7.7671,-2.2096,0;1.4479,-.9944,0;2.3132,-1.4956,0;9.3166,-1.8949,0;2.6324,.053,0;.8793,-2.1096,0;

Duplicates CHEMBL103465_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103465_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103465_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103465_s0_p0.sdf

Formula	C₂₇H₃₁N₃O₂
MW	429.56
InChIKey	KBEAGBIQEIUGAW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.6656
PSA	56.67
MR	134.469
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.59405
PM7_Total_Energy_ev	-4883.1118
PM7_Electronic_Energy_ev	-44717.80664
PM7_Dipole_Debye	1.52116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-0.067
PM7_COSMO_Area_square_ang	458.82
PM7_COSMO_Volue_cubic_ang	541.82
PM7_Electron_Affinity_ev	0.067
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	9.059
PM7_Global_Hardness_ev	4.5295
PM7_Global_Softness_ev	0.22077491996909152
PM7_Chemical_Potential_ev	-4.5965
PM7_Electronigativity_ev	4.5965
PM7_Back_Donation_Energy_ev	-1.132375
PM7_Electrophilicity_ev	2.3322455293078708
OPENEYE_Name	1-[4-[(1~{S})-2-hydroxy-1-(2-methyl-3-pyridyl)ethyl]piperazin-1-yl]-3,3-diphenyl-propan-1-one
SMILES	c1ccc(cc1)C(c2ccccc2)CC(=O)N3CCN(CC3)C(c4cccnc4C)CO
Canonical_SMILES	OC[C@H](c1cccnc1C)N1CCN(CC1)C(=O)CC(c1ccccc1)c1ccccc1
InChI	1/C27H31N3O2/c1-21-24(13-8-14-28-21)26(20-31)29-15-17-30(18-16-29)27(32)19-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25-26,31H,15-20H2,1H3
InChI_3D	1S/C27H31N3O2/c1-21-24(13-8-14-28-21)26(20-31)29-15-17-30(18-16-29)27(32)19-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25-26,31H,15-20H2,1H3/t26-/m1/s1
AuxInfo	1/0/N:23,1,2,3,4,5,6,7,8,9,10,11,12,13,21,22,19,20,24,25,17,14,15,16,26,27,18,28,30,29,32,31/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(22,23)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d16;;;;s19;s20;s17;s18;;s14s15s24;s16s25;d13s17;s18s19s20;s21s22s27;d18;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s32;/rC:7.0078,1.1151,0;10.7587,-5.4036,0;6.504,.2512,0;8.0078,1.1165,0;11.2625,-4.5397,0;9.7587,-5.405,0;-.8675,.4975,0;7.0053,-.62,0;8.5091,.2453,0;10.7612,-3.6684,0;9.2574,-4.5337,0;;-.8675,1.5027,0;8.0104,-.6274,0;9.756,-3.661,0;.8675,.4975,0;.8675,1.5027,0;7.1497,-3.1417,0;5.6397,-1.2645,0;4.7701,-2.7657,0;4.77,-.7607,0;3.9004,-2.2618,0;2.3856,2.3732,0;8.0165,-2.643,0;1.8805,-1.245,0;8.8832,-2.1442,0;2.3818,-.3797,0;0,2.0104,0;5.6355,-2.2645,0;3.896,-1.2569,0;7.1483,-4.1417,0;1.3793,-2.1103,0;6.7584,1.5485,0;11.0081,-5.8369,0;6.004,.2527,0;8.2578,1.5496,0;11.7625,-4.5411,0;9.5087,-5.838,0;-1.3001,.2469,0;6.7534,-1.0519,0;9.0091,.246,0;11.0131,-3.2365,0;8.7574,-4.5345,0;0,-.5,0;-1.3012,1.7514,0;6.1318,-1.353,0;5.8118,-.7951,0;4.4485,-3.1485,0;5.0917,-3.1485,0;5.0927,-.3788,0;4.4506,-.376,0;3.4078,-2.1762,0;3.7296,-2.7318,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;8.2659,-3.0763,0;7.7671,-2.2096,0;1.4479,-.9944,0;2.3132,-1.4956,0;9.3166,-1.8949,0;2.6324,.053,0;.8793,-2.1096,0;
Duplicates	CHEMBL103465_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103465_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103465_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103465_s0_p0.sdf