CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50899 (14570)

Formula C₈H₁₄O₂

MW 142.2

InChIKey ZRPLANDPDWYOMZ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

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 1.62

logP 2.0414

PSA 37.3

MR 40.2278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.45259

PM7_Total_Energy_ev -1763.35808

PM7_Electronic_Energy_ev -9017.89878

PM7_Dipole_Debye 1.86424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.104

PM7_LUMO_Energy_ev 0.824

PM7_COSMO_Area_square_ang 188.99

PM7_COSMO_Volue_cubic_ang 190.97

PM7_Electron_Affinity_ev -0.824

PM7_Ionization_Energy_ev 11.104

PM7_Energy_Gap_ev 11.928

PM7_Global_Hardness_ev 5.964

PM7_Global_Softness_ev 0.1676727028839705

PM7_Chemical_Potential_ev -5.14

PM7_Electronigativity_ev 5.14

PM7_Back_Donation_Energy_ev -1.491

PM7_Electrophilicity_ev 2.2149228705566735

OPENEYE_Name 3-cyclopentylpropanoic acid

SMILES C(=O)(CCC1CCCC1)O

Canonical_SMILES OC(=O)CCC1CCCC1

InChI 1/C8H14O2/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2,(H,9,10)/f/h9H

InChI_3D 1S/C8H14O2/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2,(H,9,10)

AuxInfo 1/1/N:2,3,4,5,8,7,6,1,9,10/E:(1,2)(3,4)(9,10)/F:2,3,4,5,8,7,6,1,10,9/E:(1,2)(3,4)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1;s6s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;/rC:-4.7347,-.5712,0;;.3117,.9519,0;-1.0014,0,0;-.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;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.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 ChEBI50899

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50899.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50899.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50899.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	ZRPLANDPDWYOMZ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
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	1.62
logP	2.0414
PSA	37.3
MR	40.2278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.45259
PM7_Total_Energy_ev	-1763.35808
PM7_Electronic_Energy_ev	-9017.89878
PM7_Dipole_Debye	1.86424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.104
PM7_LUMO_Energy_ev	0.824
PM7_COSMO_Area_square_ang	188.99
PM7_COSMO_Volue_cubic_ang	190.97
PM7_Electron_Affinity_ev	-0.824
PM7_Ionization_Energy_ev	11.104
PM7_Energy_Gap_ev	11.928
PM7_Global_Hardness_ev	5.964
PM7_Global_Softness_ev	0.1676727028839705
PM7_Chemical_Potential_ev	-5.14
PM7_Electronigativity_ev	5.14
PM7_Back_Donation_Energy_ev	-1.491
PM7_Electrophilicity_ev	2.2149228705566735
OPENEYE_Name	3-cyclopentylpropanoic acid
SMILES	C(=O)(CCC1CCCC1)O
Canonical_SMILES	OC(=O)CCC1CCCC1
InChI	1/C8H14O2/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2,(H,9,10)/f/h9H
InChI_3D	1S/C8H14O2/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2,(H,9,10)
AuxInfo	1/1/N:2,3,4,5,8,7,6,1,9,10/E:(1,2)(3,4)(9,10)/F:2,3,4,5,8,7,6,1,10,9/E:(1,2)(3,4)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1;s6s7;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;/rC:-4.7347,-.5712,0;;.3117,.9519,0;-1.0014,0,0;-.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;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.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	ChEBI50899
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50899.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50899.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50899.sdf