CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107866_s0 (8418)

Formula C₂₃H₃₂N₂O₃

MW 384.52

InChIKey BJOFGKRNOGKOBE-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 3.5947

PSA 66.48

MR 114.305

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.14858

PM7_Total_Energy_ev -4516.375

PM7_Electronic_Energy_ev -41850.34907

PM7_Dipole_Debye 5.37034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 394.88

PM7_COSMO_Volue_cubic_ang 498.5

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 9.028

PM7_Global_Hardness_ev 4.514

PM7_Global_Softness_ev 0.22153300841825432

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -1.1285

PM7_Electrophilicity_ev 2.4250156180770936

OPENEYE_Name (2~{R})-1-(2-cyclohexyl-2-oxo-acetyl)-~{N}-(3-phenylpropyl)piperidine-2-carboxamide

SMILES c1ccc(cc1)CCCNC(=O)C2CCCCN2C(=O)C(=O)C3CCCCC3

Canonical_SMILES O=C([C@H]1CCCCN1C(=O)C(=O)C1CCCCC1)NCCCc1ccccc1

InChI 1/C23H32N2O3/c26-21(19-13-5-2-6-14-19)23(28)25-17-8-7-15-20(25)22(27)24-16-9-12-18-10-3-1-4-11-18/h1,3-4,10-11,19-20H,2,5-9,12-17H2,(H,24,27)/f/h24H

InChI_3D 1S/C23H32N2O3/c26-21(19-13-5-2-6-14-19)23(28)25-17-8-7-15-20(25)22(27)24-16-9-12-18-10-3-1-4-11-18/h1,3-4,10-11,19-20H,2,5-9,12-17H2,(H,24,27)/t20-/m1/s1

AuxInfo 1/1/N:1,10,2,3,11,12,13,14,22,4,5,21,15,16,17,23,18,6,19,20,7,9,8,25,24,26,28,27/E:(3,4)(5,6)(10,11)(13,14)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;;s13;s11;s12;s13;s14;s7s15s16;s9s17;s6;s21;s22;s8s18s20;s9s23;d7;d8;d9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s25;/rC:9.1516,.9049,0;8.5095,.1382,0;8.8142,1.8462,0;7.52,.3147,0;7.8246,2.0227,0;7.1725,1.2579,0;-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;;-.8675,.4975,0;-1.8566,5.0898,0;-.5297,6.2076,0;.8675,.4975,0;-.8675,1.5027,0;-.866,5.2604,0;.8675,1.5027,0;6.188,1.4335,0;5.2035,1.609,0;4.2191,1.7846,0;0,2.0104,0;3.2346,1.9602,0;-1.7321,3.0104,0;.866,3.5104,0;2.9305,.2551,0;9.6439,.8171,0;8.6803,-.3317,0;9.1369,2.2282,0;7.1989,-.0686,0;7.6559,2.4934,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.3733,5.1755,0;1.0404,1.9719,0;6.1002,.9412,0;6.2758,1.9257,0;5.1157,1.1168,0;5.2913,2.1013,0;4.1313,1.2924,0;4.3069,2.2769,0;3.0645,2.4304,0;

Duplicates CHEMBL107866_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107866_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107866_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107866_s0.sdf

Formula	C₂₃H₃₂N₂O₃
MW	384.52
InChIKey	BJOFGKRNOGKOBE-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	3.5947
PSA	66.48
MR	114.305
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.14858
PM7_Total_Energy_ev	-4516.375
PM7_Electronic_Energy_ev	-41850.34907
PM7_Dipole_Debye	5.37034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	394.88
PM7_COSMO_Volue_cubic_ang	498.5
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	9.028
PM7_Global_Hardness_ev	4.514
PM7_Global_Softness_ev	0.22153300841825432
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-1.1285
PM7_Electrophilicity_ev	2.4250156180770936
OPENEYE_Name	(2~{R})-1-(2-cyclohexyl-2-oxo-acetyl)-~{N}-(3-phenylpropyl)piperidine-2-carboxamide
SMILES	c1ccc(cc1)CCCNC(=O)C2CCCCN2C(=O)C(=O)C3CCCCC3
Canonical_SMILES	O=C([C@H]1CCCCN1C(=O)C(=O)C1CCCCC1)NCCCc1ccccc1
InChI	1/C23H32N2O3/c26-21(19-13-5-2-6-14-19)23(28)25-17-8-7-15-20(25)22(27)24-16-9-12-18-10-3-1-4-11-18/h1,3-4,10-11,19-20H,2,5-9,12-17H2,(H,24,27)/f/h24H
InChI_3D	1S/C23H32N2O3/c26-21(19-13-5-2-6-14-19)23(28)25-17-8-7-15-20(25)22(27)24-16-9-12-18-10-3-1-4-11-18/h1,3-4,10-11,19-20H,2,5-9,12-17H2,(H,24,27)/t20-/m1/s1
AuxInfo	1/1/N:1,10,2,3,11,12,13,14,22,4,5,21,15,16,17,23,18,6,19,20,7,9,8,25,24,26,28,27/E:(3,4)(5,6)(10,11)(13,14)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;;s13;s11;s12;s13;s14;s7s15s16;s9s17;s6;s21;s22;s8s18s20;s9s23;d7;d8;d9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s25;/rC:9.1516,.9049,0;8.5095,.1382,0;8.8142,1.8462,0;7.52,.3147,0;7.8246,2.0227,0;7.1725,1.2579,0;-.866,3.5104,0;0,3.0104,0;2.5903,1.1954,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;;-.8675,.4975,0;-1.8566,5.0898,0;-.5297,6.2076,0;.8675,.4975,0;-.8675,1.5027,0;-.866,5.2604,0;.8675,1.5027,0;6.188,1.4335,0;5.2035,1.609,0;4.2191,1.7846,0;0,2.0104,0;3.2346,1.9602,0;-1.7321,3.0104,0;.866,3.5104,0;2.9305,.2551,0;9.6439,.8171,0;8.6803,-.3317,0;9.1369,2.2282,0;7.1989,-.0686,0;7.6559,2.4934,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.3733,5.1755,0;1.0404,1.9719,0;6.1002,.9412,0;6.2758,1.9257,0;5.1157,1.1168,0;5.2913,2.1013,0;4.1313,1.2924,0;4.3069,2.2769,0;3.0645,2.4304,0;
Duplicates	CHEMBL107866_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107866_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107866_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107866_s0.sdf