CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13493_s0 (11251)

Formula C₁₀H₁₈O₃

MW 186.25

InChIKey NIVFTEMPSCMWDE-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 1.99

logP 1.7924

PSA 57.53

MR 51.0416

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.08721

PM7_Total_Energy_ev -2358.5711

PM7_Electronic_Energy_ev -14641.26889

PM7_Dipole_Debye 3.25675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.448

PM7_LUMO_Energy_ev 0.929

PM7_COSMO_Area_square_ang 217.25

PM7_COSMO_Volue_cubic_ang 243.02

PM7_Electron_Affinity_ev -0.929

PM7_Ionization_Energy_ev 10.448

PM7_Energy_Gap_ev 11.377

PM7_Global_Hardness_ev 5.6885

PM7_Global_Softness_ev 0.17579326711786938

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -1.422125

PM7_Electrophilicity_ev 1.9911083985233367

OPENEYE_Name (2~{R})-2-(1-hydroxycyclohexyl)butanoic acid

SMILES C(=O)(C(C1(CCCCC1)O)CC)O

Canonical_SMILES CC[C@H](C1(O)CCCCC1)C(=O)O

InChI 1/C10H18O3/c1-2-8(9(11)12)10(13)6-4-3-5-7-10/h8,13H,2-7H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H18O3/c1-2-8(9(11)12)10(13)6-4-3-5-7-10/h8,13H,2-7H2,1H3,(H,11,12)/t8-/m0/s1

AuxInfo 1/1/N:8,9,2,3,4,5,6,10,1,7,11,12,13/E:(4,5)(6,7)(11,12)/F:8,9,2,3,4,5,6,10,1,7,12,11,13/E:(4,5)(6,7)/rA:31cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s8;s1s7s9;d1;s1;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s10;s12;s13;/rC:-.3627,3.9931,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;.5776,3.6529,0;-.5383,4.9775,0;.6443,2.7752,0;.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;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-.1559,5.2997,0;1.1365,2.6874,0;

Duplicates DB13493_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13493_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13493_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13493_s0.sdf

Formula	C₁₀H₁₈O₃
MW	186.25
InChIKey	NIVFTEMPSCMWDE-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	1.99
logP	1.7924
PSA	57.53
MR	51.0416
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.08721
PM7_Total_Energy_ev	-2358.5711
PM7_Electronic_Energy_ev	-14641.26889
PM7_Dipole_Debye	3.25675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.448
PM7_LUMO_Energy_ev	0.929
PM7_COSMO_Area_square_ang	217.25
PM7_COSMO_Volue_cubic_ang	243.02
PM7_Electron_Affinity_ev	-0.929
PM7_Ionization_Energy_ev	10.448
PM7_Energy_Gap_ev	11.377
PM7_Global_Hardness_ev	5.6885
PM7_Global_Softness_ev	0.17579326711786938
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-1.422125
PM7_Electrophilicity_ev	1.9911083985233367
OPENEYE_Name	(2~{R})-2-(1-hydroxycyclohexyl)butanoic acid
SMILES	C(=O)(C(C1(CCCCC1)O)CC)O
Canonical_SMILES	CC[C@H](C1(O)CCCCC1)C(=O)O
InChI	1/C10H18O3/c1-2-8(9(11)12)10(13)6-4-3-5-7-10/h8,13H,2-7H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H18O3/c1-2-8(9(11)12)10(13)6-4-3-5-7-10/h8,13H,2-7H2,1H3,(H,11,12)/t8-/m0/s1
AuxInfo	1/1/N:8,9,2,3,4,5,6,10,1,7,11,12,13/E:(4,5)(6,7)(11,12)/F:8,9,2,3,4,5,6,10,1,7,12,11,13/E:(4,5)(6,7)/rA:31cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s8;s1s7s9;d1;s1;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s10;s12;s13;/rC:-.3627,3.9931,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;.5776,3.6529,0;-.5383,4.9775,0;.6443,2.7752,0;.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;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-.1559,5.2997,0;1.1365,2.6874,0;
Duplicates	DB13493_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13493_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13493_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13493_s0.sdf