CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112123 (13259)

Formula C₂₃H₂₈N₂O₃

MW 380.49

InChIKey VLKAINACHGOJDP-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 5.3979

PSA 78.43

MR 113.493

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.69577

PM7_Total_Energy_ev -4462.24082

PM7_Electronic_Energy_ev -36887.43709

PM7_Dipole_Debye 3.19048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -0.468

PM7_COSMO_Area_square_ang 413.41

PM7_COSMO_Volue_cubic_ang 472.94

PM7_Electron_Affinity_ev 0.468

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -4.505

PM7_Electronigativity_ev 4.505

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 2.513627074560317

OPENEYE_Name ~{N}-[3-[(4-hydroxybenzoyl)amino]-4-methyl-phenyl]cyclooctanecarboxamide

SMILES c1cc(ccc1C(=O)Nc2cc(ccc2C)NC(=O)C3CCCCCCC3)O

Canonical_SMILES Oc1ccc(cc1)C(=O)Nc1cc(ccc1C)NC(=O)C1CCCCCCC1

InChI 1/C23H28N2O3/c1-16-9-12-19(24-22(27)17-7-5-3-2-4-6-8-17)15-21(16)25-23(28)18-10-13-20(26)14-11-18/h9-15,17,26H,2-8H2,1H3,(H,24,27)(H,25,28)/f/h24-25H

InChI_3D 1S/C23H28N2O3/c1-16-9-12-19(24-22(27)17-7-5-3-2-4-6-8-17)15-21(16)25-23(28)18-10-13-20(26)14-11-18/h9-15,17,26H,2-8H2,1H3,(H,24,27)(H,25,28)

AuxInfo 1/1/N:23,15,16,17,18,19,20,21,3,1,2,4,5,6,7,9,22,8,10,12,11,14,13,25,24,28,27,26/E:(3,4)(5,6)(7,8)(10,11)(13,14)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s4d7;s7d9;s5d6;s8;;;s15;s15;s16;s17;s18;s19;s14s20s21;s9;s11s13;s10s14;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s25;s28;/rC:6.1482,3.564,0;7.8208,3.1031,0;7.4573,-1.4753,0;6.4888,-1.7245,0;6.4152,4.5331,0;8.0879,4.0721,0;6.0518,-.0453,0;6.8523,2.8539,0;7.7244,-.5063,0;5.7847,-1.0143,0;7.023,.2137,0;7.3865,4.7921,0;6.5866,1.8899,0;4.1142,-.5566,0;;.7158,.7106,0;-.005,-1.005,0;1.7208,.7106,0;.7057,-1.7156,0;2.4316,0,0;1.7107,-1.7156,0;2.4213,-.9999,0;8.6929,-.2572,0;7.2887,1.1777,0;4.8173,-1.2677,0;5.6189,1.6379,0;4.3785,.4079,0;7.6522,5.7561,0;5.6645,3.4374,0;8.1713,2.7465,0;7.8078,-1.8319,0;6.356,-2.2065,0;6.0632,4.8881,0;8.5721,4.1967,0;5.6997,.3098,0;-.4835,-.1272,0;-.2482,.434,0;.2834,.9617,0;.8458,1.1934,0;-.2557,-1.4376,0;-.4875,-.874,0;1.5914,1.1936,0;2.1538,.9606,0;.8351,-2.1986,0;.2727,-1.9656,0;2.683,.4322,0;2.9137,-.1327,0;2.1443,-1.9646,0;1.5819,-2.1987,0;2.6708,-1.4332,0;8.8174,-.7414,0;8.5683,.2271,0;9.1771,-.1326,0;7.7725,1.3037,0;4.6851,-1.7499,0;7.3011,6.1122,0;

Duplicates CHEMBL112123

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112123.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112123.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112123.sdf

Formula	C₂₃H₂₈N₂O₃
MW	380.49
InChIKey	VLKAINACHGOJDP-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	5.3979
PSA	78.43
MR	113.493
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.69577
PM7_Total_Energy_ev	-4462.24082
PM7_Electronic_Energy_ev	-36887.43709
PM7_Dipole_Debye	3.19048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-0.468
PM7_COSMO_Area_square_ang	413.41
PM7_COSMO_Volue_cubic_ang	472.94
PM7_Electron_Affinity_ev	0.468
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-4.505
PM7_Electronigativity_ev	4.505
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	2.513627074560317
OPENEYE_Name	~{N}-[3-[(4-hydroxybenzoyl)amino]-4-methyl-phenyl]cyclooctanecarboxamide
SMILES	c1cc(ccc1C(=O)Nc2cc(ccc2C)NC(=O)C3CCCCCCC3)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)Nc1cc(ccc1C)NC(=O)C1CCCCCCC1
InChI	1/C23H28N2O3/c1-16-9-12-19(24-22(27)17-7-5-3-2-4-6-8-17)15-21(16)25-23(28)18-10-13-20(26)14-11-18/h9-15,17,26H,2-8H2,1H3,(H,24,27)(H,25,28)/f/h24-25H
InChI_3D	1S/C23H28N2O3/c1-16-9-12-19(24-22(27)17-7-5-3-2-4-6-8-17)15-21(16)25-23(28)18-10-13-20(26)14-11-18/h9-15,17,26H,2-8H2,1H3,(H,24,27)(H,25,28)
AuxInfo	1/1/N:23,15,16,17,18,19,20,21,3,1,2,4,5,6,7,9,22,8,10,12,11,14,13,25,24,28,27,26/E:(3,4)(5,6)(7,8)(10,11)(13,14)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s4d7;s7d9;s5d6;s8;;;s15;s15;s16;s17;s18;s19;s14s20s21;s9;s11s13;s10s14;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s25;s28;/rC:6.1482,3.564,0;7.8208,3.1031,0;7.4573,-1.4753,0;6.4888,-1.7245,0;6.4152,4.5331,0;8.0879,4.0721,0;6.0518,-.0453,0;6.8523,2.8539,0;7.7244,-.5063,0;5.7847,-1.0143,0;7.023,.2137,0;7.3865,4.7921,0;6.5866,1.8899,0;4.1142,-.5566,0;;.7158,.7106,0;-.005,-1.005,0;1.7208,.7106,0;.7057,-1.7156,0;2.4316,0,0;1.7107,-1.7156,0;2.4213,-.9999,0;8.6929,-.2572,0;7.2887,1.1777,0;4.8173,-1.2677,0;5.6189,1.6379,0;4.3785,.4079,0;7.6522,5.7561,0;5.6645,3.4374,0;8.1713,2.7465,0;7.8078,-1.8319,0;6.356,-2.2065,0;6.0632,4.8881,0;8.5721,4.1967,0;5.6997,.3098,0;-.4835,-.1272,0;-.2482,.434,0;.2834,.9617,0;.8458,1.1934,0;-.2557,-1.4376,0;-.4875,-.874,0;1.5914,1.1936,0;2.1538,.9606,0;.8351,-2.1986,0;.2727,-1.9656,0;2.683,.4322,0;2.9137,-.1327,0;2.1443,-1.9646,0;1.5819,-2.1987,0;2.6708,-1.4332,0;8.8174,-.7414,0;8.5683,.2271,0;9.1771,-.1326,0;7.7725,1.3037,0;4.6851,-1.7499,0;7.3011,6.1122,0;
Duplicates	CHEMBL112123
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112123.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112123.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112123.sdf