CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103881 (4000)

Formula C₂₃H₂₉NO₃

MW 367.49

InChIKey GRWNGRDXCWBPKK-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 5.3767

PSA 57.61

MR 111.31

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.51798

PM7_Total_Energy_ev -4288.9199

PM7_Electronic_Energy_ev -34587.72344

PM7_Dipole_Debye 6.7432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 411.88

PM7_COSMO_Volue_cubic_ang 482.61

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 2.7293888856166806

OPENEYE_Name 4-[methyl-[(2~{E},4~{E})-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoyl]amino]benzoic acid

SMILES c1cc(ccc1C(=O)O)N(C(=O)C=C(C=CC2=C(CCCC2(C)C)C)C)C

Canonical_SMILES C/C(=CC(=O)N(c1ccc(cc1)C(=O)O)C)/C=C/C1=C(C)CCCC1(C)C

InChI 1/C23H29NO3/c1-16(8-13-20-17(2)7-6-14-23(20,3)4)15-21(25)24(5)19-11-9-18(10-12-19)22(26)27/h8-13,15H,6-7,14H2,1-5H3,(H,26,27)/f/h26H

InChI_3D 1S/C23H29NO3/c1-16(8-13-20-17(2)7-6-14-23(20,3)4)15-21(25)24(5)19-11-9-18(10-12-19)22(26)27/h8-13,15H,6-7,14H2,1-5H3,(H,26,27)/b13-8+,16-15+

AuxInfo 1/1/N:20,19,21,22,23,16,15,10,1,2,3,4,9,17,11,13,8,5,6,7,14,12,18,24,26,25,27/E:(3,4)(9,10)(11,12)(26,27)/F:20,19,21,22,23,16,15,10,1,2,3,4,9,17,11,13,8,5,6,7,14,12,18,24,26,27,25/E:(3,4)(9,10)(11,12)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;w9;;s5;s10w11;s11;s8;s15;s16;s7s17;s8;s13;s18;s18;;s6s14s23;d12;d14;s12;s1;s2;s3;s4;s9;s10;s11;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,7.5104,0;-1.7314,8.0117,0;-.866,6.5104,0;-1.7321,6.0104,0;-.866,4.5104,0;0,-1,0;-1.7321,5.0104,0;-.866,3.5104,0;-1.7357,9.0117,0;-.8659,9.5156,0;.0082,9.0194,0;.0038,8.0143,0;-3.2456,7.1345,0;-2.5981,4.5104,0;.3453,7.0744,0;1.7279,8.3139,0;.866,3.5104,0;0,3.0104,0;-.866,-1.5,0;-1.7321,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,6.2604,0;-2.1651,6.2604,0;-.433,4.7604,0;-1.9078,9.4811,0;-2.2278,8.9232,0;-.5466,9.9003,0;-1.1886,9.8975,0;.5006,8.9323,0;.1776,9.4898,0;-3.4963,7.5671,0;-2.995,6.7018,0;-3.6783,6.8838,0;-2.8481,4.9434,0;-2.3481,4.0774,0;-3.0311,4.2604,0;-.1246,6.9036,0;.8152,7.2452,0;.5161,6.6045,0;1.8135,7.8212,0;1.6423,8.8065,0;2.2206,8.3995,0;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;.866,-2,0;

Duplicates CHEMBL103881

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103881.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103881.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103881.sdf

Formula	C₂₃H₂₉NO₃
MW	367.49
InChIKey	GRWNGRDXCWBPKK-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	5.3767
PSA	57.61
MR	111.31
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.51798
PM7_Total_Energy_ev	-4288.9199
PM7_Electronic_Energy_ev	-34587.72344
PM7_Dipole_Debye	6.7432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	411.88
PM7_COSMO_Volue_cubic_ang	482.61
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	2.7293888856166806
OPENEYE_Name	4-[methyl-[(2~{E},4~{E})-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoyl]amino]benzoic acid
SMILES	c1cc(ccc1C(=O)O)N(C(=O)C=C(C=CC2=C(CCCC2(C)C)C)C)C
Canonical_SMILES	C/C(=CC(=O)N(c1ccc(cc1)C(=O)O)C)/C=C/C1=C(C)CCCC1(C)C
InChI	1/C23H29NO3/c1-16(8-13-20-17(2)7-6-14-23(20,3)4)15-21(25)24(5)19-11-9-18(10-12-19)22(26)27/h8-13,15H,6-7,14H2,1-5H3,(H,26,27)/f/h26H
InChI_3D	1S/C23H29NO3/c1-16(8-13-20-17(2)7-6-14-23(20,3)4)15-21(25)24(5)19-11-9-18(10-12-19)22(26)27/h8-13,15H,6-7,14H2,1-5H3,(H,26,27)/b13-8+,16-15+
AuxInfo	1/1/N:20,19,21,22,23,16,15,10,1,2,3,4,9,17,11,13,8,5,6,7,14,12,18,24,26,25,27/E:(3,4)(9,10)(11,12)(26,27)/F:20,19,21,22,23,16,15,10,1,2,3,4,9,17,11,13,8,5,6,7,14,12,18,24,26,27,25/E:(3,4)(9,10)(11,12)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;w9;;s5;s10w11;s11;s8;s15;s16;s7s17;s8;s13;s18;s18;;s6s14s23;d12;d14;s12;s1;s2;s3;s4;s9;s10;s11;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,7.5104,0;-1.7314,8.0117,0;-.866,6.5104,0;-1.7321,6.0104,0;-.866,4.5104,0;0,-1,0;-1.7321,5.0104,0;-.866,3.5104,0;-1.7357,9.0117,0;-.8659,9.5156,0;.0082,9.0194,0;.0038,8.0143,0;-3.2456,7.1345,0;-2.5981,4.5104,0;.3453,7.0744,0;1.7279,8.3139,0;.866,3.5104,0;0,3.0104,0;-.866,-1.5,0;-1.7321,3.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,6.2604,0;-2.1651,6.2604,0;-.433,4.7604,0;-1.9078,9.4811,0;-2.2278,8.9232,0;-.5466,9.9003,0;-1.1886,9.8975,0;.5006,8.9323,0;.1776,9.4898,0;-3.4963,7.5671,0;-2.995,6.7018,0;-3.6783,6.8838,0;-2.8481,4.9434,0;-2.3481,4.0774,0;-3.0311,4.2604,0;-.1246,6.9036,0;.8152,7.2452,0;.5161,6.6045,0;1.8135,7.8212,0;1.6423,8.8065,0;2.2206,8.3995,0;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;.866,-2,0;
Duplicates	CHEMBL103881
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103881.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103881.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103881.sdf