CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37276 (12040)

Formula C₈H₁₄O₃

MW 158.2

InChIKey AADJJWDBCQRALD-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.1563

PSA 57.53

MR 41.4276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.01653

PM7_Total_Energy_ev -2058.77104

PM7_Electronic_Energy_ev -11209.85187

PM7_Dipole_Debye 3.03594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.54

PM7_LUMO_Energy_ev 0.754

PM7_COSMO_Area_square_ang 187.05

PM7_COSMO_Volue_cubic_ang 201.51

PM7_Electron_Affinity_ev -0.754

PM7_Ionization_Energy_ev 10.54

PM7_Energy_Gap_ev 11.294

PM7_Global_Hardness_ev 5.647

PM7_Global_Softness_ev 0.17708517797060386

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -1.41175

PM7_Electrophilicity_ev 2.1198378785195677

OPENEYE_Name 2-(1-hydroxycyclohexyl)acetic acid

SMILES C(=O)(CC1(CCCCC1)O)O

Canonical_SMILES OC(=O)CC1(O)CCCCC1

InChI 1/C8H14O3/c9-7(10)6-8(11)4-2-1-3-5-8/h11H,1-6H2,(H,9,10)/f/h9H

InChI_3D 1S/C8H14O3/c9-7(10)6-8(11)4-2-1-3-5-8/h11H,1-6H2,(H,9,10)

AuxInfo 1/1/N:2,3,4,5,6,8,1,7,9,10,11/E:(2,3)(4,5)(9,10)/F:2,3,4,5,6,8,1,7,10,9,11/E:(2,3)(4,5)/rA:25nCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s7;d1;s1;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s11;/rC:-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-1.4316,5.0539,0;-2.7563,3.938,0;1.1275,3.3488,0;.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;-.7451,3.6709,0;-1.5099,3.0266,0;-3.0784,4.3203,0;.9574,3.8189,0;

Duplicates ChEBI37276

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37276.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37276.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37276.sdf

Formula	C₈H₁₄O₃
MW	158.2
InChIKey	AADJJWDBCQRALD-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.1563
PSA	57.53
MR	41.4276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.01653
PM7_Total_Energy_ev	-2058.77104
PM7_Electronic_Energy_ev	-11209.85187
PM7_Dipole_Debye	3.03594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.54
PM7_LUMO_Energy_ev	0.754
PM7_COSMO_Area_square_ang	187.05
PM7_COSMO_Volue_cubic_ang	201.51
PM7_Electron_Affinity_ev	-0.754
PM7_Ionization_Energy_ev	10.54
PM7_Energy_Gap_ev	11.294
PM7_Global_Hardness_ev	5.647
PM7_Global_Softness_ev	0.17708517797060386
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-1.41175
PM7_Electrophilicity_ev	2.1198378785195677
OPENEYE_Name	2-(1-hydroxycyclohexyl)acetic acid
SMILES	C(=O)(CC1(CCCCC1)O)O
Canonical_SMILES	OC(=O)CC1(O)CCCCC1
InChI	1/C8H14O3/c9-7(10)6-8(11)4-2-1-3-5-8/h11H,1-6H2,(H,9,10)/f/h9H
InChI_3D	1S/C8H14O3/c9-7(10)6-8(11)4-2-1-3-5-8/h11H,1-6H2,(H,9,10)
AuxInfo	1/1/N:2,3,4,5,6,8,1,7,9,10,11/E:(2,3)(4,5)(9,10)/F:2,3,4,5,6,8,1,7,10,9,11/E:(2,3)(4,5)/rA:25nCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s7;d1;s1;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s11;/rC:-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;-1.4316,5.0539,0;-2.7563,3.938,0;1.1275,3.3488,0;.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;-.7451,3.6709,0;-1.5099,3.0266,0;-3.0784,4.3203,0;.9574,3.8189,0;
Duplicates	ChEBI37276
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37276.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37276.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37276.sdf