CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179956_s0 (95875)

Formula C₈H₁₆O₂

MW 144.21

InChIKey OJTHHBCWUMTZEY-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 3

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 1.99

logP 2.2874

PSA 37.3

MR 42.3418

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.1674

PM7_Total_Energy_ev -1790.5586

PM7_Electronic_Energy_ev -9180.66796

PM7_Dipole_Debye 1.90073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.091

PM7_LUMO_Energy_ev 0.813

PM7_COSMO_Area_square_ang 203.87

PM7_COSMO_Volue_cubic_ang 204.7

PM7_Electron_Affinity_ev -0.813

PM7_Ionization_Energy_ev 11.091

PM7_Energy_Gap_ev 11.904

PM7_Global_Hardness_ev 5.952

PM7_Global_Softness_ev 0.16801075268817203

PM7_Chemical_Potential_ev -5.139

PM7_Electronigativity_ev 5.139

PM7_Back_Donation_Energy_ev -1.488

PM7_Electrophilicity_ev 2.218524949596774

OPENEYE_Name (5~{R})-5-methylheptanoic acid

SMILES C(=O)(CCCC(C)CC)O

Canonical_SMILES CC[C@H](CCCC(=O)O)C

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

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

AuxInfo 1/1/N:2,3,5,6,7,4,8,1,9,10/E:(9,10)/F:2,3,5,6,7,4,8,1,10,9/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s3s5s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;3.8301,-3.366,0;1.5981,-3.2321,0;-.5,-.866,0;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;1,0,0;-.5,.866,0;3.5801,-3.799,0;4.0801,-2.933,0;4.2631,-3.616,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.75,-1.299,0;-.933,-.616,0;3.2141,-2.433,0;2.7141,-3.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;-.25,1.299,0;

Duplicates ChEBI179956_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179956_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179956_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179956_s0.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	OJTHHBCWUMTZEY-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	3
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	1.99
logP	2.2874
PSA	37.3
MR	42.3418
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.1674
PM7_Total_Energy_ev	-1790.5586
PM7_Electronic_Energy_ev	-9180.66796
PM7_Dipole_Debye	1.90073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.091
PM7_LUMO_Energy_ev	0.813
PM7_COSMO_Area_square_ang	203.87
PM7_COSMO_Volue_cubic_ang	204.7
PM7_Electron_Affinity_ev	-0.813
PM7_Ionization_Energy_ev	11.091
PM7_Energy_Gap_ev	11.904
PM7_Global_Hardness_ev	5.952
PM7_Global_Softness_ev	0.16801075268817203
PM7_Chemical_Potential_ev	-5.139
PM7_Electronigativity_ev	5.139
PM7_Back_Donation_Energy_ev	-1.488
PM7_Electrophilicity_ev	2.218524949596774
OPENEYE_Name	(5~{R})-5-methylheptanoic acid
SMILES	C(=O)(CCCC(C)CC)O
Canonical_SMILES	CC[C@H](CCCC(=O)O)C
InChI	1/C8H16O2/c1-3-7(2)5-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H16O2/c1-3-7(2)5-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m1/s1
AuxInfo	1/1/N:2,3,5,6,7,4,8,1,9,10/E:(9,10)/F:2,3,5,6,7,4,8,1,10,9/rA:26cCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s3s5s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;3.8301,-3.366,0;1.5981,-3.2321,0;-.5,-.866,0;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;1,0,0;-.5,.866,0;3.5801,-3.799,0;4.0801,-2.933,0;4.2631,-3.616,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.75,-1.299,0;-.933,-.616,0;3.2141,-2.433,0;2.7141,-3.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;-.25,1.299,0;
Duplicates	ChEBI179956_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179956_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179956_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179956_s0.sdf