CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101794_s0_p0 (1929)

Formula C₂₉H₃₃N₃O₃

MW 471.6

InChIKey MVMBBKRFSZGQCC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.2364

PSA 62.74

MR 144.206

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.31012

PM7_Total_Energy_ev -5451.35329

PM7_Electronic_Energy_ev -51657.30849

PM7_Dipole_Debye 2.69158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 502.26

PM7_COSMO_Volue_cubic_ang 592.33

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.733

PM7_Global_Hardness_ev 4.3665

PM7_Global_Softness_ev 0.22901637467078897

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -1.091625

PM7_Electrophilicity_ev 2.596116139929005

OPENEYE_Name ethyl (2~{S})-2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetate

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

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

InChI 1/C29H33N3O3/c1-3-35-29(34)28(25-15-10-16-30-22(25)2)32-19-17-31(18-20-32)27(33)21-26(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-16,26,28H,3,17-21H2,1-2H3

InChI_3D 1S/C29H33N3O3/c1-3-35-29(34)28(25-15-10-16-30-22(25)2)32-19-17-31(18-20-32)27(33)21-26(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-16,26,28H,3,17-21H2,1-2H3/t28-/m0/s1

AuxInfo 1/0/N:25,24,27,1,2,3,4,5,6,7,8,9,10,11,12,13,20,21,22,23,26,17,14,15,16,28,18,29,19,30,31,32,33,34,35/E:(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(23,24)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d16;;;;;s20;s21;s17;;s18;s25;s14s15s26;s16s19;d13s17;s18s20s21;s22s23s29;d18;d19;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;/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;1.8805,-1.245,0;5.6397,-1.2645,0;4.7701,-2.7657,0;4.77,-.7607,0;3.9004,-2.2618,0;2.3856,2.3732,0;1.3768,-3.8423,0;8.0165,-2.643,0;1.878,-2.977,0;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;.8805,-1.2435,0;2.3793,-2.1117,0;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;1.8094,-4.093,0;.9441,-3.5917,0;1.1261,-4.275,0;8.2659,-3.0763,0;7.7671,-2.2096,0;1.4454,-2.7264,0;2.3107,-3.2277,0;9.3166,-1.8949,0;2.6324,.053,0;

Duplicates CHEMBL101794_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101794_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101794_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101794_s0_p0.sdf

Formula	C₂₉H₃₃N₃O₃
MW	471.6
InChIKey	MVMBBKRFSZGQCC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.2364
PSA	62.74
MR	144.206
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.31012
PM7_Total_Energy_ev	-5451.35329
PM7_Electronic_Energy_ev	-51657.30849
PM7_Dipole_Debye	2.69158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	502.26
PM7_COSMO_Volue_cubic_ang	592.33
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.733
PM7_Global_Hardness_ev	4.3665
PM7_Global_Softness_ev	0.22901637467078897
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-1.091625
PM7_Electrophilicity_ev	2.596116139929005
OPENEYE_Name	ethyl (2~{S})-2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetate
SMILES	c1ccc(cc1)C(c2ccccc2)CC(=O)N3CCN(CC3)C(c4cccnc4C)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@H](c1cccnc1C)N1CCN(CC1)C(=O)CC(c1ccccc1)c1ccccc1
InChI	1/C29H33N3O3/c1-3-35-29(34)28(25-15-10-16-30-22(25)2)32-19-17-31(18-20-32)27(33)21-26(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-16,26,28H,3,17-21H2,1-2H3
InChI_3D	1S/C29H33N3O3/c1-3-35-29(34)28(25-15-10-16-30-22(25)2)32-19-17-31(18-20-32)27(33)21-26(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-16,26,28H,3,17-21H2,1-2H3/t28-/m0/s1
AuxInfo	1/0/N:25,24,27,1,2,3,4,5,6,7,8,9,10,11,12,13,20,21,22,23,26,17,14,15,16,28,18,29,19,30,31,32,33,34,35/E:(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(23,24)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d16;;;;;s20;s21;s17;;s18;s25;s14s15s26;s16s19;d13s17;s18s20s21;s22s23s29;d18;d19;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;/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;1.8805,-1.245,0;5.6397,-1.2645,0;4.7701,-2.7657,0;4.77,-.7607,0;3.9004,-2.2618,0;2.3856,2.3732,0;1.3768,-3.8423,0;8.0165,-2.643,0;1.878,-2.977,0;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;.8805,-1.2435,0;2.3793,-2.1117,0;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;1.8094,-4.093,0;.9441,-3.5917,0;1.1261,-4.275,0;8.2659,-3.0763,0;7.7671,-2.2096,0;1.4454,-2.7264,0;2.3107,-3.2277,0;9.3166,-1.8949,0;2.6324,.053,0;
Duplicates	CHEMBL101794_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101794_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101794_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101794_s0_p0.sdf