CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112356_p0 (13535)

Formula C₁₅H₂₇N₃O₃

MW 297.4

InChIKey SXSWDQYDUTZALK-UCMAGDEDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 1.8133

PSA 95.66

MR 82.0079

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.11608

PM7_Total_Energy_ev -3652.24483

PM7_Electronic_Energy_ev -28970.94952

PM7_Dipole_Debye 5.31437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 324.75

PM7_COSMO_Volue_cubic_ang 390.04

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 2.6044659184635326

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-5-amino-3-[1-ethylpropyl(methyl)amino]cyclohexene-1-carboxylic acid

SMILES C1=C(CC(C(C1N(C)C(CC)CC)NC(=O)C)N)C(=O)O

Canonical_SMILES CCC(N([C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O)C)CC

InChI 1/C15H27N3O3/c1-5-11(6-2)18(4)13-8-10(15(20)21)7-12(16)14(13)17-9(3)19/h8,11-14H,5-7,16H2,1-4H3,(H,17,19)(H,20,21)/f/h17,20H

InChI_3D 1S/C15H27N3O3/c1-5-11(6-2)18(4)13-8-10(15(20)21)7-12(16)14(13)17-9(3)19/h8,11-14H,5-7,16H2,1-4H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1

AuxInfo 1/1/N:10,11,9,12,13,14,5,1,4,2,15,7,6,8,3,16,17,18,20,19,21/E:(1,2)(5,6)(20,21)/F:10,11,9,12,13,14,5,1,4,2,15,7,6,8,3,16,17,18,20,21,19/E:(1,2)(5,6)/rA:48cCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;s1;s5;s6s7;s4;;;;s10;s11;s13s14;s7;s4s8;s6s12s15;d3;d4;s3;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s21;/rC:-.8675,.4975,0;;0,-1,0;-.3041,3.7155,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.9484,4.4803,0;-3.6108,-1.6257,0;-4.8112,.9354,0;-3.2346,1.9602,0;-3.2707,-.6853,0;-3.8708,.5952,0;-2.9305,.2551,0;1.2132,2.441,0;-.6443,2.7752,0;-2.5903,1.1954,0;-.866,-1.5,0;.6803,3.8911,0;.866,-1.5,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.3308,4.1582,0;-1.2706,4.8627,0;-.566,4.8025,0;-3.7809,-2.0958,0;-3.1406,-1.7957,0;-4.081,-1.4556,0;-4.6411,1.4056,0;-4.9813,.4652,0;-5.2814,1.1055,0;-2.8522,2.2824,0;-3.617,1.6381,0;-3.5568,2.3426,0;-2.8005,-.8554,0;-3.7408,-.5152,0;-4.0409,.1251,0;-3.7008,1.0654,0;-2.4603,.085,0;.8933,2.8253,0;1.706,2.5259,0;-1.1365,2.6874,0;.866,-2,0;

Duplicates CHEMBL112356_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112356_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112356_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112356_p0.sdf

Formula	C₁₅H₂₇N₃O₃
MW	297.4
InChIKey	SXSWDQYDUTZALK-UCMAGDEDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	1.8133
PSA	95.66
MR	82.0079
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.11608
PM7_Total_Energy_ev	-3652.24483
PM7_Electronic_Energy_ev	-28970.94952
PM7_Dipole_Debye	5.31437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	324.75
PM7_COSMO_Volue_cubic_ang	390.04
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	2.6044659184635326
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-amino-3-[1-ethylpropyl(methyl)amino]cyclohexene-1-carboxylic acid
SMILES	C1=C(CC(C(C1N(C)C(CC)CC)NC(=O)C)N)C(=O)O
Canonical_SMILES	CCC(N([C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O)C)CC
InChI	1/C15H27N3O3/c1-5-11(6-2)18(4)13-8-10(15(20)21)7-12(16)14(13)17-9(3)19/h8,11-14H,5-7,16H2,1-4H3,(H,17,19)(H,20,21)/f/h17,20H
InChI_3D	1S/C15H27N3O3/c1-5-11(6-2)18(4)13-8-10(15(20)21)7-12(16)14(13)17-9(3)19/h8,11-14H,5-7,16H2,1-4H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
AuxInfo	1/1/N:10,11,9,12,13,14,5,1,4,2,15,7,6,8,3,16,17,18,20,19,21/E:(1,2)(5,6)(20,21)/F:10,11,9,12,13,14,5,1,4,2,15,7,6,8,3,16,17,18,20,21,19/E:(1,2)(5,6)/rA:48cCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;s1;s5;s6s7;s4;;;;s10;s11;s13s14;s7;s4s8;s6s12s15;d3;d4;s3;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s21;/rC:-.8675,.4975,0;;0,-1,0;-.3041,3.7155,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.9484,4.4803,0;-3.6108,-1.6257,0;-4.8112,.9354,0;-3.2346,1.9602,0;-3.2707,-.6853,0;-3.8708,.5952,0;-2.9305,.2551,0;1.2132,2.441,0;-.6443,2.7752,0;-2.5903,1.1954,0;-.866,-1.5,0;.6803,3.8911,0;.866,-1.5,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.3308,4.1582,0;-1.2706,4.8627,0;-.566,4.8025,0;-3.7809,-2.0958,0;-3.1406,-1.7957,0;-4.081,-1.4556,0;-4.6411,1.4056,0;-4.9813,.4652,0;-5.2814,1.1055,0;-2.8522,2.2824,0;-3.617,1.6381,0;-3.5568,2.3426,0;-2.8005,-.8554,0;-3.7408,-.5152,0;-4.0409,.1251,0;-3.7008,1.0654,0;-2.4603,.085,0;.8933,2.8253,0;1.706,2.5259,0;-1.1365,2.6874,0;.866,-2,0;
Duplicates	CHEMBL112356_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112356_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112356_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112356_p0.sdf