CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112107 (13244)

Formula C₂₃H₂₈N₂O₄

MW 396.49

InChIKey YUNCNGDNNQLHIK-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 5.0981

PSA 87.66

MR 115.019

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.4109

PM7_Total_Energy_ev -4757.36877

PM7_Electronic_Energy_ev -38205.34385

PM7_Dipole_Debye 4.85658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.305

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 437.53

PM7_COSMO_Volue_cubic_ang 486.12

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 8.305

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -4.352

PM7_Electronigativity_ev 4.352

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 2.395636731596256

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

SMILES c1cc(ccc1C(=O)Nc2cc(ccc2OC)NC(=O)CCC3CCCCC3)O

Canonical_SMILES COc1ccc(cc1NC(=O)c1ccc(cc1)O)NC(=O)CCC1CCCCC1

InChI 1/C23H28N2O4/c1-29-21-13-10-18(24-22(27)14-7-16-5-3-2-4-6-16)15-20(21)25-23(28)17-8-11-19(26)12-9-17/h8-13,15-16,26H,2-7,14H2,1H3,(H,24,27)(H,25,28)/f/h24-25H

InChI_3D 1S/C23H28N2O4/c1-29-21-13-10-18(24-22(27)14-7-16-5-3-2-4-6-16)15-20(21)25-23(28)17-8-11-19(26)12-9-17/h8-13,15-16,26H,2-7,14H2,1H3,(H,24,27)(H,25,28)

AuxInfo 1/1/N:21,15,16,17,18,19,23,1,2,3,4,5,6,22,7,20,8,9,11,10,12,14,13,25,24,28,27,26,29/E:(3,4)(5,6)(8,9)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;s8;;;s15;s15;s16;s17;s18s19;;s14;s20s22;s10s13;s9s14;d13;d14;s11;s12s21;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;s25;s28;/rC:-.8675,.4975,0;.8675,.4975,0;.8571,-4.5051,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,-4.0051,0;-.006,-3,0;;-.006,-4.0001,0;.866,-2.5,0;0,2.0104,0;1.738,-3,0;0,-1,0;-1.7381,-3.9949,0;-5.6806,-7.7488,0;-4.6951,-7.579,0;-6.3249,-6.984,0;-4.3504,-6.6348,0;-5.9802,-6.0398,0;-4.9912,-5.8604,0;3.47,-3.0051,0;-2.6056,-4.4924,0;-3.4731,-4.9898,0;.866,-1.5,0;-.8735,-4.4975,0;-.866,-1.5,0;-1.7351,-2.995,0;0,3.0104,0;2.6055,-2.5026,0;-1.3001,.2469,0;1.3001,.2469,0;.8549,-5.0051,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1606,-4.2577,0;-.4386,-2.7494,0;-6.1137,-7.9988,0;-5.5106,-8.219,0;-4.6966,-8.079,0;-4.2029,-7.6668,0;-6.7579,-6.734,0;-6.646,-7.3673,0;-3.9181,-6.886,0;-4.0271,-6.2533,0;-5.9817,-5.5398,0;-6.4727,-5.9534,0;-5.1627,-5.3907,0;3.2188,-3.4374,0;3.7213,-2.5728,0;3.9023,-3.2564,0;-2.8543,-4.0586,0;-2.3569,-4.9261,0;-3.2243,-5.4236,0;-3.7218,-4.5561,0;1.299,-1.25,0;-.875,-4.9975,0;-.433,3.2604,0;

Duplicates CHEMBL112107

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112107.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112107.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112107.sdf

Formula	C₂₃H₂₈N₂O₄
MW	396.49
InChIKey	YUNCNGDNNQLHIK-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	5.0981
PSA	87.66
MR	115.019
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.4109
PM7_Total_Energy_ev	-4757.36877
PM7_Electronic_Energy_ev	-38205.34385
PM7_Dipole_Debye	4.85658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.305
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	437.53
PM7_COSMO_Volue_cubic_ang	486.12
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	8.305
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-4.352
PM7_Electronigativity_ev	4.352
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	2.395636731596256
OPENEYE_Name	~{N}-[5-(3-cyclohexylpropanoylamino)-2-methoxy-phenyl]-4-hydroxy-benzamide
SMILES	c1cc(ccc1C(=O)Nc2cc(ccc2OC)NC(=O)CCC3CCCCC3)O
Canonical_SMILES	COc1ccc(cc1NC(=O)c1ccc(cc1)O)NC(=O)CCC1CCCCC1
InChI	1/C23H28N2O4/c1-29-21-13-10-18(24-22(27)14-7-16-5-3-2-4-6-16)15-20(21)25-23(28)17-8-11-19(26)12-9-17/h8-13,15-16,26H,2-7,14H2,1H3,(H,24,27)(H,25,28)/f/h24-25H
InChI_3D	1S/C23H28N2O4/c1-29-21-13-10-18(24-22(27)14-7-16-5-3-2-4-6-16)15-20(21)25-23(28)17-8-11-19(26)12-9-17/h8-13,15-16,26H,2-7,14H2,1H3,(H,24,27)(H,25,28)
AuxInfo	1/1/N:21,15,16,17,18,19,23,1,2,3,4,5,6,22,7,20,8,9,11,10,12,14,13,25,24,28,27,26,29/E:(3,4)(5,6)(8,9)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;s8;;;s15;s15;s16;s17;s18s19;;s14;s20s22;s10s13;s9s14;d13;d14;s11;s12s21;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;s25;s28;/rC:-.8675,.4975,0;.8675,.4975,0;.8571,-4.5051,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,-4.0051,0;-.006,-3,0;;-.006,-4.0001,0;.866,-2.5,0;0,2.0104,0;1.738,-3,0;0,-1,0;-1.7381,-3.9949,0;-5.6806,-7.7488,0;-4.6951,-7.579,0;-6.3249,-6.984,0;-4.3504,-6.6348,0;-5.9802,-6.0398,0;-4.9912,-5.8604,0;3.47,-3.0051,0;-2.6056,-4.4924,0;-3.4731,-4.9898,0;.866,-1.5,0;-.8735,-4.4975,0;-.866,-1.5,0;-1.7351,-2.995,0;0,3.0104,0;2.6055,-2.5026,0;-1.3001,.2469,0;1.3001,.2469,0;.8549,-5.0051,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1606,-4.2577,0;-.4386,-2.7494,0;-6.1137,-7.9988,0;-5.5106,-8.219,0;-4.6966,-8.079,0;-4.2029,-7.6668,0;-6.7579,-6.734,0;-6.646,-7.3673,0;-3.9181,-6.886,0;-4.0271,-6.2533,0;-5.9817,-5.5398,0;-6.4727,-5.9534,0;-5.1627,-5.3907,0;3.2188,-3.4374,0;3.7213,-2.5728,0;3.9023,-3.2564,0;-2.8543,-4.0586,0;-2.3569,-4.9261,0;-3.2243,-5.4236,0;-3.7218,-4.5561,0;1.299,-1.25,0;-.875,-4.9975,0;-.433,3.2604,0;
Duplicates	CHEMBL112107
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112107.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112107.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112107.sdf