CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112106 (13243)

Formula C₂₄H₃₀N₂O₃

MW 394.51

InChIKey DTMYYNRSZRIXNA-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 5.1846

PSA 78.43

MR 117.598

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.6596

PM7_Total_Energy_ev -4612.37136

PM7_Electronic_Energy_ev -37643.28589

PM7_Dipole_Debye 2.6082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 444.84

PM7_COSMO_Volue_cubic_ang 492.18

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -4.522

PM7_Electronigativity_ev 4.522

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 2.5458769920318725

OPENEYE_Name ~{N}-[5-(3-cyclohexylpropanoylamino)-2-methyl-phenyl]-4-(hydroxymethyl)benzamide

SMILES c1cc(ccc1C(=O)Nc2cc(ccc2C)NC(=O)CCC3CCCCC3)CO

Canonical_SMILES OCc1ccc(cc1)C(=O)Nc1cc(ccc1C)NC(=O)CCC1CCCCC1

InChI 1/C24H30N2O3/c1-17-7-13-21(25-23(28)14-10-18-5-3-2-4-6-18)15-22(17)26-24(29)20-11-8-19(16-27)9-12-20/h7-9,11-13,15,18,27H,2-6,10,14,16H2,1H3,(H,25,28)(H,26,29)/f/h25-26H

InChI_3D 1S/C24H30N2O3/c1-17-7-13-21(25-23(28)14-10-18-5-3-2-4-6-18)15-22(17)26-24(29)20-11-8-19(16-27)9-12-20/h7-9,11-13,15,18,27H,2-6,10,14,16H2,1H3,(H,25,28)(H,26,29)

AuxInfo 1/1/N:21,15,16,17,18,19,5,3,4,24,1,2,6,23,7,22,10,20,9,8,11,12,14,13,26,25,29,28,27/E:(3,4)(5,6)(8,9)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s6d7;s7d10;s8;;;s15;s15;s16;s17;s18s19;s10;s9;s14;s20s23;s12s13;s11s14;d13;d14;s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-4.0129,0;.866,-4.5104,0;-.0015,-3.0077,0;;0,2.0104,0;1.7335,-3.0077,0;-.0015,-4.0129,0;.866,-2.5,0;0,-1,0;-1.7335,-4.0154,0;-5.6595,-7.7866,0;-4.6748,-7.6125,0;-6.3072,-7.0246,0;-4.3342,-6.6667,0;-5.9666,-6.0789,0;-4.9784,-5.8951,0;2.601,-2.5103,0;0,3.0104,0;-2.5988,-4.5167,0;-3.4641,-5.0179,0;.866,-1.5,0;-.8668,-4.5142,0;-.866,-1.5,0;-1.735,-3.0154,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,-4.2635,0;.866,-5.0104,0;-.4352,-2.759,0;-6.0914,-8.0385,0;-5.4874,-8.256,0;-4.674,-8.1125,0;-4.1822,-7.6981,0;-6.7413,-6.7765,0;-6.6265,-7.4094,0;-3.9008,-6.9161,0;-4.0126,-6.2838,0;-5.9703,-5.5789,0;-6.4595,-5.9947,0;-5.1519,-5.4262,0;2.8497,-2.944,0;2.3523,-2.0765,0;3.0348,-2.2615,0;-.5,3.0104,0;.5,3.0104,0;-2.8495,-4.084,0;-2.3482,-4.9493,0;-3.2135,-5.4506,0;-3.7148,-4.5853,0;1.299,-1.25,0;-.8661,-5.0142,0;-.433,4.2604,0;

Duplicates CHEMBL112106

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112106.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112106.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112106.sdf

Formula	C₂₄H₃₀N₂O₃
MW	394.51
InChIKey	DTMYYNRSZRIXNA-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	5.1846
PSA	78.43
MR	117.598
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.6596
PM7_Total_Energy_ev	-4612.37136
PM7_Electronic_Energy_ev	-37643.28589
PM7_Dipole_Debye	2.6082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	444.84
PM7_COSMO_Volue_cubic_ang	492.18
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-4.522
PM7_Electronigativity_ev	4.522
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	2.5458769920318725
OPENEYE_Name	~{N}-[5-(3-cyclohexylpropanoylamino)-2-methyl-phenyl]-4-(hydroxymethyl)benzamide
SMILES	c1cc(ccc1C(=O)Nc2cc(ccc2C)NC(=O)CCC3CCCCC3)CO
Canonical_SMILES	OCc1ccc(cc1)C(=O)Nc1cc(ccc1C)NC(=O)CCC1CCCCC1
InChI	1/C24H30N2O3/c1-17-7-13-21(25-23(28)14-10-18-5-3-2-4-6-18)15-22(17)26-24(29)20-11-8-19(16-27)9-12-20/h7-9,11-13,15,18,27H,2-6,10,14,16H2,1H3,(H,25,28)(H,26,29)/f/h25-26H
InChI_3D	1S/C24H30N2O3/c1-17-7-13-21(25-23(28)14-10-18-5-3-2-4-6-18)15-22(17)26-24(29)20-11-8-19(16-27)9-12-20/h7-9,11-13,15,18,27H,2-6,10,14,16H2,1H3,(H,25,28)(H,26,29)
AuxInfo	1/1/N:21,15,16,17,18,19,5,3,4,24,1,2,6,23,7,22,10,20,9,8,11,12,14,13,26,25,29,28,27/E:(3,4)(5,6)(8,9)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s6d7;s7d10;s8;;;s15;s15;s16;s17;s18s19;s10;s9;s14;s20s23;s12s13;s11s14;d13;d14;s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-4.0129,0;.866,-4.5104,0;-.0015,-3.0077,0;;0,2.0104,0;1.7335,-3.0077,0;-.0015,-4.0129,0;.866,-2.5,0;0,-1,0;-1.7335,-4.0154,0;-5.6595,-7.7866,0;-4.6748,-7.6125,0;-6.3072,-7.0246,0;-4.3342,-6.6667,0;-5.9666,-6.0789,0;-4.9784,-5.8951,0;2.601,-2.5103,0;0,3.0104,0;-2.5988,-4.5167,0;-3.4641,-5.0179,0;.866,-1.5,0;-.8668,-4.5142,0;-.866,-1.5,0;-1.735,-3.0154,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,-4.2635,0;.866,-5.0104,0;-.4352,-2.759,0;-6.0914,-8.0385,0;-5.4874,-8.256,0;-4.674,-8.1125,0;-4.1822,-7.6981,0;-6.7413,-6.7765,0;-6.6265,-7.4094,0;-3.9008,-6.9161,0;-4.0126,-6.2838,0;-5.9703,-5.5789,0;-6.4595,-5.9947,0;-5.1519,-5.4262,0;2.8497,-2.944,0;2.3523,-2.0765,0;3.0348,-2.2615,0;-.5,3.0104,0;.5,3.0104,0;-2.8495,-4.084,0;-2.3482,-4.9493,0;-3.2135,-5.4506,0;-3.7148,-4.5853,0;1.299,-1.25,0;-.8661,-5.0142,0;-.433,4.2604,0;
Duplicates	CHEMBL112106
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112106.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112106.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112106.sdf