CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181695 (97145)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey NIQIMYXBAQAIAT-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 3.359

PSA 54.37

MR 73.1288

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.11828

PM7_Total_Energy_ev -3025.58525

PM7_Electronic_Energy_ev -20798.41193

PM7_Dipole_Debye 1.8712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.377

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 294.39

PM7_COSMO_Volue_cubic_ang 333.15

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 9.377

PM7_Energy_Gap_ev 9.034

PM7_Global_Hardness_ev 4.517

PM7_Global_Softness_ev 0.22138587558113793

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -1.12925

PM7_Electrophilicity_ev 2.6145229134381225

OPENEYE_Name 2-[(1~{S},5~{S})-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid

SMILES C1=C(C(CCC(C1)C(=C)C(=O)O)C)CCC(=O)C

Canonical_SMILES CC(=O)CCC1=CC[C@H](CC[C@@H]1C)C(=C)C(=O)O

InChI 1/C15H22O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h8,10,14H,3-7,9H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H22O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h8,10,14H,3-7,9H2,1-2H3,(H,17,18)/t10-,14-/m0/s1

AuxInfo 1/1/N:13,12,3,8,15,9,14,1,7,10,6,4,2,11,5,17,16,18/E:(17,18)/F:13,12,3,8,15,9,14,1,7,10,6,4,2,11,5,17,18,16/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;;s1;;s8;s2s8;s4s7s9;s6;s10;s2;s6s14;d5;d6;s5;s1;s3;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;/rC:-.2348,-.9793,0;;3.7913,-2.0026,0;2.9587,-2.5565,0;3.0221,-3.5545,0;-2.9032,2.3735,0;.3849,-1.7722,0;1.8095,-.0242,0;2.0268,-1.0034,0;.9067,.4218,0;1.3907,-1.7794,0;-2.7422,3.3605,0;.2928,1.2112,0;-1.3548,1.1076,0;-2.129,1.7406,0;2.1895,-4.1084,0;-3.8385,2.0195,0;3.9181,-3.9986,0;-.7234,-1.0855,0;3.7596,-1.5036,0;4.2392,-2.2247,0;.4922,-2.2605,0;-.0675,-1.9851,0;1.925,.4623,0;2.3095,-.0279,0;2.4791,-.7903,0;2.3342,-1.3977,0;1.2228,.8092,0;1.2749,-2.2658,0;-3.2357,3.441,0;-2.2487,3.28,0;-2.6617,3.854,0;.6876,1.5181,0;-.1019,.9043,0;-.0141,1.6059,0;-1.6713,.7205,0;-1.0384,1.4947,0;-1.8126,2.1277,0;-2.4455,1.3535,0;3.9498,-4.4976,0;

Duplicates ChEBI181695

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181695.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181695.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181695.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	NIQIMYXBAQAIAT-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	3.359
PSA	54.37
MR	73.1288
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.11828
PM7_Total_Energy_ev	-3025.58525
PM7_Electronic_Energy_ev	-20798.41193
PM7_Dipole_Debye	1.8712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.377
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	294.39
PM7_COSMO_Volue_cubic_ang	333.15
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	9.377
PM7_Energy_Gap_ev	9.034
PM7_Global_Hardness_ev	4.517
PM7_Global_Softness_ev	0.22138587558113793
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-1.12925
PM7_Electrophilicity_ev	2.6145229134381225
OPENEYE_Name	2-[(1~{S},5~{S})-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
SMILES	C1=C(C(CCC(C1)C(=C)C(=O)O)C)CCC(=O)C
Canonical_SMILES	CC(=O)CCC1=CC[C@H](CC[C@@H]1C)C(=C)C(=O)O
InChI	1/C15H22O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h8,10,14H,3-7,9H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H22O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h8,10,14H,3-7,9H2,1-2H3,(H,17,18)/t10-,14-/m0/s1
AuxInfo	1/1/N:13,12,3,8,15,9,14,1,7,10,6,4,2,11,5,17,16,18/E:(17,18)/F:13,12,3,8,15,9,14,1,7,10,6,4,2,11,5,17,18,16/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;;s1;;s8;s2s8;s4s7s9;s6;s10;s2;s6s14;d5;d6;s5;s1;s3;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s18;/rC:-.2348,-.9793,0;;3.7913,-2.0026,0;2.9587,-2.5565,0;3.0221,-3.5545,0;-2.9032,2.3735,0;.3849,-1.7722,0;1.8095,-.0242,0;2.0268,-1.0034,0;.9067,.4218,0;1.3907,-1.7794,0;-2.7422,3.3605,0;.2928,1.2112,0;-1.3548,1.1076,0;-2.129,1.7406,0;2.1895,-4.1084,0;-3.8385,2.0195,0;3.9181,-3.9986,0;-.7234,-1.0855,0;3.7596,-1.5036,0;4.2392,-2.2247,0;.4922,-2.2605,0;-.0675,-1.9851,0;1.925,.4623,0;2.3095,-.0279,0;2.4791,-.7903,0;2.3342,-1.3977,0;1.2228,.8092,0;1.2749,-2.2658,0;-3.2357,3.441,0;-2.2487,3.28,0;-2.6617,3.854,0;.6876,1.5181,0;-.1019,.9043,0;-.0141,1.6059,0;-1.6713,.7205,0;-1.0384,1.4947,0;-1.8126,2.1277,0;-2.4455,1.3535,0;3.9498,-4.4976,0;
Duplicates	ChEBI181695
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181695.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181695.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181695.sdf