CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180199_s0 (96099)

Formula C₉H₁₈O₃

MW 174.24

InChIKey USHAAPGWFOVBJE-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 4

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 1.37

logP 1.7924

PSA 57.53

MR 48.3106

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.30227

PM7_Total_Energy_ev -2235.7328

PM7_Electronic_Energy_ev -12546.58169

PM7_Dipole_Debye 3.28941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.397

PM7_LUMO_Energy_ev 0.722

PM7_COSMO_Area_square_ang 226.19

PM7_COSMO_Volue_cubic_ang 239.42

PM7_Electron_Affinity_ev -0.722

PM7_Ionization_Energy_ev 10.397

PM7_Energy_Gap_ev 11.119

PM7_Global_Hardness_ev 5.5595

PM7_Global_Softness_ev 0.17987229067362173

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -1.389875

PM7_Electrophilicity_ev 2.104632273585754

OPENEYE_Name (6~{R})-6-hydroxynonanoic acid

SMILES C(=O)(CCCCC(CCC)O)O

Canonical_SMILES CCC[C@H](CCCCC(=O)O)O

InChI 1/C9H18O3/c1-2-5-8(10)6-3-4-7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H18O3/c1-2-5-8(10)6-3-4-7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m1/s1

AuxInfo 1/1/N:2,4,6,5,7,8,3,9,1,12,10,11/E:(11,12)/F:2,4,6,5,7,8,3,9,1,12,11,10/rA:30cCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s4;s6;s7s8;d1;s1;s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;/rC:;-4,-6.9282,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-1.634,-4.8301,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-.25,1.299,0;-1.634,-5.3301,0;

Duplicates ChEBI180199_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180199_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180199_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180199_s0.sdf

Formula	C₉H₁₈O₃
MW	174.24
InChIKey	USHAAPGWFOVBJE-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	4
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	1.37
logP	1.7924
PSA	57.53
MR	48.3106
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.30227
PM7_Total_Energy_ev	-2235.7328
PM7_Electronic_Energy_ev	-12546.58169
PM7_Dipole_Debye	3.28941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.397
PM7_LUMO_Energy_ev	0.722
PM7_COSMO_Area_square_ang	226.19
PM7_COSMO_Volue_cubic_ang	239.42
PM7_Electron_Affinity_ev	-0.722
PM7_Ionization_Energy_ev	10.397
PM7_Energy_Gap_ev	11.119
PM7_Global_Hardness_ev	5.5595
PM7_Global_Softness_ev	0.17987229067362173
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-1.389875
PM7_Electrophilicity_ev	2.104632273585754
OPENEYE_Name	(6~{R})-6-hydroxynonanoic acid
SMILES	C(=O)(CCCCC(CCC)O)O
Canonical_SMILES	CCC[C@H](CCCCC(=O)O)O
InChI	1/C9H18O3/c1-2-5-8(10)6-3-4-7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H18O3/c1-2-5-8(10)6-3-4-7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m1/s1
AuxInfo	1/1/N:2,4,6,5,7,8,3,9,1,12,10,11/E:(11,12)/F:2,4,6,5,7,8,3,9,1,12,11,10/rA:30cCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s4;s6;s7s8;d1;s1;s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;/rC:;-4,-6.9282,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-1.634,-4.8301,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-.25,1.299,0;-1.634,-5.3301,0;
Duplicates	ChEBI180199_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180199_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180199_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180199_s0.sdf