CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186897_s0 (101378)

Formula C₈H₁₂O₂

MW 140.18

InChIKey ZKEQEKIUJNGBRM-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 1.8174

PSA 37.3

MR 39.7538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.9715

PM7_Total_Energy_ev -1735.55643

PM7_Electronic_Energy_ev -8538.41457

PM7_Dipole_Debye 2.053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.761

PM7_LUMO_Energy_ev 0.795

PM7_COSMO_Area_square_ang 183.56

PM7_COSMO_Volue_cubic_ang 183.31

PM7_Electron_Affinity_ev -0.795

PM7_Ionization_Energy_ev 9.761

PM7_Energy_Gap_ev 10.556

PM7_Global_Hardness_ev 5.278

PM7_Global_Softness_ev 0.189465706707086

PM7_Chemical_Potential_ev -4.483

PM7_Electronigativity_ev 4.483

PM7_Back_Donation_Energy_ev -1.3195

PM7_Electrophilicity_ev 1.903873531640773

OPENEYE_Name 3-[(1~{S})-cyclopent-2-en-1-yl]propanoic acid

SMILES C1=CC(CC1)CCC(=O)O

Canonical_SMILES OC(=O)CC[C@@H]1CCC=C1

InChI 1/C8H12O2/c9-8(10)6-5-7-3-1-2-4-7/h1,3,7H,2,4-6H2,(H,9,10)/f/h9H

InChI_3D 1S/C8H12O2/c9-8(10)6-5-7-3-1-2-4-7/h1,3,7H,2,4-6H2,(H,9,10)/t7-/m0/s1

AuxInfo 1/1/N:1,4,2,5,8,7,6,3,9,10/E:(9,10)/F:1,4,2,5,8,7,6,3,10,9/rA:22cCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1;s4;s2s5;s3;s6s7;d3;s3;s1;s2;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;/rC:;-1.0014,0,0;-4.7347,-.5712,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-3.8209,-.165,0;-2.9071,.2411,0;-5.5433,.0171,0;-4.8398,-1.5657,0;.2934,-.4048,0;-1.2958,-.4041,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-4.0239,.2919,0;-3.6178,-.6219,0;-2.704,-.2158,0;-3.1101,.698,0;-5.2967,-1.7687,0;

Duplicates ChEBI186897_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186897_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186897_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186897_s0.sdf

Formula	C₈H₁₂O₂
MW	140.18
InChIKey	ZKEQEKIUJNGBRM-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	1.8174
PSA	37.3
MR	39.7538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.9715
PM7_Total_Energy_ev	-1735.55643
PM7_Electronic_Energy_ev	-8538.41457
PM7_Dipole_Debye	2.053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.761
PM7_LUMO_Energy_ev	0.795
PM7_COSMO_Area_square_ang	183.56
PM7_COSMO_Volue_cubic_ang	183.31
PM7_Electron_Affinity_ev	-0.795
PM7_Ionization_Energy_ev	9.761
PM7_Energy_Gap_ev	10.556
PM7_Global_Hardness_ev	5.278
PM7_Global_Softness_ev	0.189465706707086
PM7_Chemical_Potential_ev	-4.483
PM7_Electronigativity_ev	4.483
PM7_Back_Donation_Energy_ev	-1.3195
PM7_Electrophilicity_ev	1.903873531640773
OPENEYE_Name	3-[(1~{S})-cyclopent-2-en-1-yl]propanoic acid
SMILES	C1=CC(CC1)CCC(=O)O
Canonical_SMILES	OC(=O)CC[C@@H]1CCC=C1
InChI	1/C8H12O2/c9-8(10)6-5-7-3-1-2-4-7/h1,3,7H,2,4-6H2,(H,9,10)/f/h9H
InChI_3D	1S/C8H12O2/c9-8(10)6-5-7-3-1-2-4-7/h1,3,7H,2,4-6H2,(H,9,10)/t7-/m0/s1
AuxInfo	1/1/N:1,4,2,5,8,7,6,3,9,10/E:(9,10)/F:1,4,2,5,8,7,6,3,10,9/rA:22cCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1;s4;s2s5;s3;s6s7;d3;s3;s1;s2;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;/rC:;-1.0014,0,0;-4.7347,-.5712,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-3.8209,-.165,0;-2.9071,.2411,0;-5.5433,.0171,0;-4.8398,-1.5657,0;.2934,-.4048,0;-1.2958,-.4041,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.5585,1.3846,0;-4.0239,.2919,0;-3.6178,-.6219,0;-2.704,-.2158,0;-3.1101,.698,0;-5.2967,-1.7687,0;
Duplicates	ChEBI186897_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186897_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186897_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186897_s0.sdf