CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103694_s0_p0 (3803)

Formula C₂₉H₃₄N₄O₂

MW 470.61

InChIKey DITSWVVVBVIBQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 4.6956

PSA 58.03

MR 147.691

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.25129

PM7_Total_Energy_ev -5354.15908

PM7_Electronic_Energy_ev -51884.17788

PM7_Dipole_Debye 2.0384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev -0.266

PM7_COSMO_Area_square_ang 498.4

PM7_COSMO_Volue_cubic_ang 600.67

PM7_Electron_Affinity_ev 0.266

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 8.823

PM7_Global_Hardness_ev 4.4115

PM7_Global_Softness_ev 0.22668026748271564

PM7_Chemical_Potential_ev -4.6775

PM7_Electronigativity_ev 4.6775

PM7_Back_Donation_Energy_ev -1.102875

PM7_Electrophilicity_ev 2.4797694945030035

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

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

Canonical_SMILES CO/N=C([C@H](c1cccnc1C)N1CCN(CC1)C(=O)CC(c1ccccc1)c1ccccc1)/C

InChI 1/C29H34N4O2/c1-22-26(15-10-16-30-22)29(23(2)31-35-3)33-19-17-32(18-20-33)28(34)21-27(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-16,27,29H,17-21H2,1-3H3

InChI_3D 1S/C29H34N4O2/c1-22-26(15-10-16-30-22)29(23(2)31-35-3)33-19-17-32(18-20-33)28(34)21-27(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-16,27,29H,17-21H2,1-3H3/b31-23-/t29-/m1/s1

AuxInfo 1/0/N:24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,20,21,22,23,27,17,18,14,15,16,28,19,29,30,31,32,33,34,35/E:(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(24,25)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d16;;;;;s20;s21;s17;s18;;s19;s14s15s27;s16s18;d13s17;w18;s19s20s21;s22s23s29;d19;s26s31;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;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;1.8805,-1.245,0;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;.8805,-1.2435,0;2.3768,-3.8438,0;8.0165,-2.643,0;8.8832,-2.1442,0;2.3818,-.3797,0;0,2.0104,0;2.3793,-2.1117,0;5.6355,-2.2645,0;3.896,-1.2569,0;7.1483,-4.1417,0;1.878,-2.977,0;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;.8812,-.7435,0;.8798,-1.7435,0;.3805,-1.2428,0;1.9434,-4.0932,0;2.8101,-3.5944,0;2.6261,-4.2772,0;8.2659,-3.0763,0;7.7671,-2.2096,0;9.3166,-1.8949,0;2.6324,.053,0;

Duplicates CHEMBL103694_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103694_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103694_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103694_s0_p0.sdf

Formula	C₂₉H₃₄N₄O₂
MW	470.61
InChIKey	DITSWVVVBVIBQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	4.6956
PSA	58.03
MR	147.691
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.25129
PM7_Total_Energy_ev	-5354.15908
PM7_Electronic_Energy_ev	-51884.17788
PM7_Dipole_Debye	2.0384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	-0.266
PM7_COSMO_Area_square_ang	498.4
PM7_COSMO_Volue_cubic_ang	600.67
PM7_Electron_Affinity_ev	0.266
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	8.823
PM7_Global_Hardness_ev	4.4115
PM7_Global_Softness_ev	0.22668026748271564
PM7_Chemical_Potential_ev	-4.6775
PM7_Electronigativity_ev	4.6775
PM7_Back_Donation_Energy_ev	-1.102875
PM7_Electrophilicity_ev	2.4797694945030035
OPENEYE_Name	1-[4-[(1~{S},2~{Z})-2-methoxyimino-1-(2-methyl-3-pyridyl)propyl]piperazin-1-yl]-3,3-diphenyl-propan-1-one
SMILES	c1ccc(cc1)C(c2ccccc2)CC(=O)N3CCN(CC3)C(c4cccnc4C)C(=NOC)C
Canonical_SMILES	CO/N=C([C@H](c1cccnc1C)N1CCN(CC1)C(=O)CC(c1ccccc1)c1ccccc1)/C
InChI	1/C29H34N4O2/c1-22-26(15-10-16-30-22)29(23(2)31-35-3)33-19-17-32(18-20-33)28(34)21-27(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-16,27,29H,17-21H2,1-3H3
InChI_3D	1S/C29H34N4O2/c1-22-26(15-10-16-30-22)29(23(2)31-35-3)33-19-17-32(18-20-33)28(34)21-27(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-16,27,29H,17-21H2,1-3H3/b31-23-/t29-/m1/s1
AuxInfo	1/0/N:24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,13,20,21,22,23,27,17,18,14,15,16,28,19,29,30,31,32,33,34,35/E:(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(24,25)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d16;;;;;s20;s21;s17;s18;;s19;s14s15s27;s16s18;d13s17;w18;s19s20s21;s22s23s29;d19;s26s31;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;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;1.8805,-1.245,0;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;.8805,-1.2435,0;2.3768,-3.8438,0;8.0165,-2.643,0;8.8832,-2.1442,0;2.3818,-.3797,0;0,2.0104,0;2.3793,-2.1117,0;5.6355,-2.2645,0;3.896,-1.2569,0;7.1483,-4.1417,0;1.878,-2.977,0;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;.8812,-.7435,0;.8798,-1.7435,0;.3805,-1.2428,0;1.9434,-4.0932,0;2.8101,-3.5944,0;2.6261,-4.2772,0;8.2659,-3.0763,0;7.7671,-2.2096,0;9.3166,-1.8949,0;2.6324,.053,0;
Duplicates	CHEMBL103694_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103694_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103694_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103694_s0_p0.sdf