CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181983_s0 (97303)

Formula C₁₅H₁₇NO₄

MW 275.3

InChIKey DRKWUQGWCYRVJI-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.19

logP 1.932

PSA 86.63

MR 76.7698

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.9953

PM7_Total_Energy_ev -3438.35709

PM7_Electronic_Energy_ev -21736.6912

PM7_Dipole_Debye 7.79357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 322.74

PM7_COSMO_Volue_cubic_ang 338.97

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -4.652

PM7_Electronigativity_ev 4.652

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 2.69167960199005

OPENEYE_Name (3~{R},4~{E},6~{E})-3-(4-formylanilino)-8-hydroxy-octa-4,6-dienoic acid

SMILES c1cc(ccc1C=O)NC(C=CC=CCO)CC(=O)O

Canonical_SMILES OC/C=C/C=C/[C@H](Nc1ccc(cc1)C=O)CC(=O)O

InChI 1/C15H17NO4/c17-9-3-1-2-4-14(10-15(19)20)16-13-7-5-12(11-18)6-8-13/h1-8,11,14,16-17H,9-10H2,(H,19,20)/f/h19H

InChI_3D 1S/C15H17NO4/c17-9-3-1-2-4-14(10-15(19)20)16-13-7-5-12(11-18)6-8-13/h1-8,11,14,16-17H,9-10H2,(H,19,20)/b3-1+,4-2+/t14-/m0/s1

AuxInfo 1/1/N:8,9,10,11,1,2,3,4,13,14,7,5,6,15,12,16,20,17,18,19/E:(5,6)(7,8)(19,20)/F:8,9,10,11,1,2,3,4,13,14,7,5,6,15,12,16,20,17,19,18/E:(5,6)(7,8)/rA:37cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;w8;w9;;s10;s12;s11s14;s6s15;d7;d12;s12;s13;s1;s2;s3;s4;s7;s8;s9;s10;s11;s13;s13;s14;s14;s15;s16;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-3.4641,4.0104,0;-2.5981,3.5104,0;-4.3301,3.5104,0;-1.7321,4.0104,0;.134,5.2425,0;-5.1962,4.0104,0;-.366,4.3764,0;-.866,3.5104,0;0,3.0104,0;-.866,-1.5,0;1.134,5.2425,0;-.366,6.1085,0;-6.0622,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-3.4641,4.5104,0;-2.5981,3.0104,0;-4.3301,3.0104,0;-1.7321,4.5104,0;-5.4462,3.5774,0;-4.9462,4.4434,0;-.799,4.6264,0;.067,4.1264,0;-1.116,3.0774,0;.433,3.2604,0;-.116,6.5415,0;-6.4952,4.2604,0;

Duplicates ChEBI181983_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181983_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181983_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181983_s0.sdf

Formula	C₁₅H₁₇NO₄
MW	275.3
InChIKey	DRKWUQGWCYRVJI-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.19
logP	1.932
PSA	86.63
MR	76.7698
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.9953
PM7_Total_Energy_ev	-3438.35709
PM7_Electronic_Energy_ev	-21736.6912
PM7_Dipole_Debye	7.79357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	322.74
PM7_COSMO_Volue_cubic_ang	338.97
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-4.652
PM7_Electronigativity_ev	4.652
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	2.69167960199005
OPENEYE_Name	(3~{R},4~{E},6~{E})-3-(4-formylanilino)-8-hydroxy-octa-4,6-dienoic acid
SMILES	c1cc(ccc1C=O)NC(C=CC=CCO)CC(=O)O
Canonical_SMILES	OC/C=C/C=C/[C@H](Nc1ccc(cc1)C=O)CC(=O)O
InChI	1/C15H17NO4/c17-9-3-1-2-4-14(10-15(19)20)16-13-7-5-12(11-18)6-8-13/h1-8,11,14,16-17H,9-10H2,(H,19,20)/f/h19H
InChI_3D	1S/C15H17NO4/c17-9-3-1-2-4-14(10-15(19)20)16-13-7-5-12(11-18)6-8-13/h1-8,11,14,16-17H,9-10H2,(H,19,20)/b3-1+,4-2+/t14-/m0/s1
AuxInfo	1/1/N:8,9,10,11,1,2,3,4,13,14,7,5,6,15,12,16,20,17,18,19/E:(5,6)(7,8)(19,20)/F:8,9,10,11,1,2,3,4,13,14,7,5,6,15,12,16,20,17,19,18/E:(5,6)(7,8)/rA:37cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;w8;w9;;s10;s12;s11s14;s6s15;d7;d12;s12;s13;s1;s2;s3;s4;s7;s8;s9;s10;s11;s13;s13;s14;s14;s15;s16;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-3.4641,4.0104,0;-2.5981,3.5104,0;-4.3301,3.5104,0;-1.7321,4.0104,0;.134,5.2425,0;-5.1962,4.0104,0;-.366,4.3764,0;-.866,3.5104,0;0,3.0104,0;-.866,-1.5,0;1.134,5.2425,0;-.366,6.1085,0;-6.0622,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-3.4641,4.5104,0;-2.5981,3.0104,0;-4.3301,3.0104,0;-1.7321,4.5104,0;-5.4462,3.5774,0;-4.9462,4.4434,0;-.799,4.6264,0;.067,4.1264,0;-1.116,3.0774,0;.433,3.2604,0;-.116,6.5415,0;-6.4952,4.2604,0;
Duplicates	ChEBI181983_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181983_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181983_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181983_s0.sdf