CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02242 (2501)

Formula C₉H₁₆O₂

MW 156.22

InChIKey HJZLEGIHUQOJBA-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

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 2.11

logP 2.4315

PSA 37.3

MR 45.0348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.36285

PM7_Total_Energy_ev -1913.43247

PM7_Electronic_Energy_ev -10476.21563

PM7_Dipole_Debye 1.85652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.942

PM7_LUMO_Energy_ev 0.829

PM7_COSMO_Area_square_ang 203.06

PM7_COSMO_Volue_cubic_ang 211.13

PM7_Electron_Affinity_ev -0.829

PM7_Ionization_Energy_ev 10.942

PM7_Energy_Gap_ev 11.771

PM7_Global_Hardness_ev 5.8855

PM7_Global_Softness_ev 0.16990909863223175

PM7_Chemical_Potential_ev -5.0565

PM7_Electronigativity_ev 5.0565

PM7_Back_Donation_Energy_ev -1.471375

PM7_Electrophilicity_ev 2.172134249426557

OPENEYE_Name 3-cyclohexylpropanoic acid

SMILES C(=O)(CCC1CCCCC1)O

Canonical_SMILES OC(=O)CCC1CCCCC1

InChI 1/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)/f/h10H

InChI_3D 1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)

AuxInfo 1/1/N:2,3,4,5,6,9,8,7,1,10,11/E:(2,3)(4,5)(10,11)/F:2,3,4,5,6,9,8,7,1,11,10/E:(2,3)(4,5)/rA:27nCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1;s7s8;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;/rC:-2.4161,4.8783,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.0759,5.8187,0;-3.4006,4.7027,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-1.5099,3.0266,0;-.7451,3.6709,0;-3.7227,5.0851,0;

Duplicates DB02242

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02242.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02242.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02242.sdf

Formula	C₉H₁₆O₂
MW	156.22
InChIKey	HJZLEGIHUQOJBA-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
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	2.11
logP	2.4315
PSA	37.3
MR	45.0348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.36285
PM7_Total_Energy_ev	-1913.43247
PM7_Electronic_Energy_ev	-10476.21563
PM7_Dipole_Debye	1.85652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.942
PM7_LUMO_Energy_ev	0.829
PM7_COSMO_Area_square_ang	203.06
PM7_COSMO_Volue_cubic_ang	211.13
PM7_Electron_Affinity_ev	-0.829
PM7_Ionization_Energy_ev	10.942
PM7_Energy_Gap_ev	11.771
PM7_Global_Hardness_ev	5.8855
PM7_Global_Softness_ev	0.16990909863223175
PM7_Chemical_Potential_ev	-5.0565
PM7_Electronigativity_ev	5.0565
PM7_Back_Donation_Energy_ev	-1.471375
PM7_Electrophilicity_ev	2.172134249426557
OPENEYE_Name	3-cyclohexylpropanoic acid
SMILES	C(=O)(CCC1CCCCC1)O
Canonical_SMILES	OC(=O)CCC1CCCCC1
InChI	1/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)/f/h10H
InChI_3D	1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)
AuxInfo	1/1/N:2,3,4,5,6,9,8,7,1,10,11/E:(2,3)(4,5)(10,11)/F:2,3,4,5,6,9,8,7,1,11,10/E:(2,3)(4,5)/rA:27nCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1;s7s8;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s11;/rC:-2.4161,4.8783,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.0759,5.8187,0;-3.4006,4.7027,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-1.5099,3.0266,0;-.7451,3.6709,0;-3.7227,5.0851,0;
Duplicates	DB02242
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02242.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02242.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02242.sdf