CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179946_s0 (95867)

Formula C₈H₁₆O₂

MW 144.21

InChIKey NKBWMBRPILTCRD-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

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 2.16

logP 2.2874

PSA 37.3

MR 42.3418

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.86546

PM7_Total_Energy_ev -1790.58517

PM7_Electronic_Energy_ev -9315.10763

PM7_Dipole_Debye 1.82926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.911

PM7_LUMO_Energy_ev 0.864

PM7_COSMO_Area_square_ang 205.13

PM7_COSMO_Volue_cubic_ang 204.7

PM7_Electron_Affinity_ev -0.864

PM7_Ionization_Energy_ev 10.911

PM7_Energy_Gap_ev 11.775

PM7_Global_Hardness_ev 5.8875

PM7_Global_Softness_ev 0.16985138004246284

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -1.471875

PM7_Electrophilicity_ev 2.1431466878980894

OPENEYE_Name (2~{R})-2-methylheptanoic acid

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

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

InChI 1/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,1,9,10/E:(9,10)/F:2,3,4,5,6,7,8,1,10,9/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s1s3s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;-4.8301,1.634,0;.366,-1.366,0;-3.9641,1.134,0;-3.0981,.634,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-5.0801,1.201,0;-4.5801,2.067,0;-5.2631,1.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-3.7141,1.567,0;-4.2141,.701,0;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;

Duplicates ChEBI179946_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179946_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179946_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179946_s0.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	NKBWMBRPILTCRD-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
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	2.16
logP	2.2874
PSA	37.3
MR	42.3418
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.86546
PM7_Total_Energy_ev	-1790.58517
PM7_Electronic_Energy_ev	-9315.10763
PM7_Dipole_Debye	1.82926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.911
PM7_LUMO_Energy_ev	0.864
PM7_COSMO_Area_square_ang	205.13
PM7_COSMO_Volue_cubic_ang	204.7
PM7_Electron_Affinity_ev	-0.864
PM7_Ionization_Energy_ev	10.911
PM7_Energy_Gap_ev	11.775
PM7_Global_Hardness_ev	5.8875
PM7_Global_Softness_ev	0.16985138004246284
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-1.471875
PM7_Electrophilicity_ev	2.1431466878980894
OPENEYE_Name	(2~{R})-2-methylheptanoic acid
SMILES	C(=O)(C(C)CCCCC)O
Canonical_SMILES	CCCCC[C@H](C(=O)O)C
InChI	1/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,1,9,10/E:(9,10)/F:2,3,4,5,6,7,8,1,10,9/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s1s3s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;-4.8301,1.634,0;.366,-1.366,0;-3.9641,1.134,0;-3.0981,.634,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-5.0801,1.201,0;-4.5801,2.067,0;-5.2631,1.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-3.7141,1.567,0;-4.2141,.701,0;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;
Duplicates	ChEBI179946_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179946_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179946_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179946_s0.sdf