CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41476 (13033)

Formula C₇H₁₂O₂

MW 128.17

InChIKey MNIBBVOEXUQHFF-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

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 1.29

logP 1.6513

PSA 37.3

MR 35.1608

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.7143

PM7_Total_Energy_ev -1613.39908

PM7_Electronic_Energy_ev -8128.85506

PM7_Dipole_Debye 2.0985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.791

PM7_LUMO_Energy_ev 0.904

PM7_COSMO_Area_square_ang 162.57

PM7_COSMO_Volue_cubic_ang 167.15

PM7_Electron_Affinity_ev -0.904

PM7_Ionization_Energy_ev 10.791

PM7_Energy_Gap_ev 11.695

PM7_Global_Hardness_ev 5.8475

PM7_Global_Softness_ev 0.17101325352714836

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -1.461875

PM7_Electrophilicity_ev 2.089627383497221

OPENEYE_Name 1-methylcyclopentanecarboxylic acid

SMILES C(=O)(C1(CCCC1)C)O

Canonical_SMILES OC(=O)C1(C)CCCC1

InChI 1/C7H12O2/c1-7(6(8)9)4-2-3-5-7/h2-5H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H12O2/c1-7(6(8)9)4-2-3-5-7/h2-5H2,1H3,(H,8,9)

AuxInfo 1/1/N:7,2,3,4,5,1,6,8,9/E:(2,3)(4,5)(8,9)/F:7,2,3,4,5,1,6,9,8/E:(2,3)(4,5)/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s9;/rC:-2.9071,.2411,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.185,2.4662,0;-3.7157,.8294,0;-3.0122,-.7533,0;.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;-2.6177,2.2156,0;-1.7524,2.7168,0;-2.4356,2.8989,0;-3.4691,-.9564,0;

Duplicates ChEBI41476

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41476.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41476.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41476.sdf

Formula	C₇H₁₂O₂
MW	128.17
InChIKey	MNIBBVOEXUQHFF-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
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	1.29
logP	1.6513
PSA	37.3
MR	35.1608
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.7143
PM7_Total_Energy_ev	-1613.39908
PM7_Electronic_Energy_ev	-8128.85506
PM7_Dipole_Debye	2.0985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.791
PM7_LUMO_Energy_ev	0.904
PM7_COSMO_Area_square_ang	162.57
PM7_COSMO_Volue_cubic_ang	167.15
PM7_Electron_Affinity_ev	-0.904
PM7_Ionization_Energy_ev	10.791
PM7_Energy_Gap_ev	11.695
PM7_Global_Hardness_ev	5.8475
PM7_Global_Softness_ev	0.17101325352714836
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-1.461875
PM7_Electrophilicity_ev	2.089627383497221
OPENEYE_Name	1-methylcyclopentanecarboxylic acid
SMILES	C(=O)(C1(CCCC1)C)O
Canonical_SMILES	OC(=O)C1(C)CCCC1
InChI	1/C7H12O2/c1-7(6(8)9)4-2-3-5-7/h2-5H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H12O2/c1-7(6(8)9)4-2-3-5-7/h2-5H2,1H3,(H,8,9)
AuxInfo	1/1/N:7,2,3,4,5,1,6,8,9/E:(2,3)(4,5)(8,9)/F:7,2,3,4,5,1,6,9,8/E:(2,3)(4,5)/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s9;/rC:-2.9071,.2411,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.185,2.4662,0;-3.7157,.8294,0;-3.0122,-.7533,0;.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;-2.6177,2.2156,0;-1.7524,2.7168,0;-2.4356,2.8989,0;-3.4691,-.9564,0;
Duplicates	ChEBI41476
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41476.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41476.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41476.sdf