CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180202_s0_t0 (96101)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey BGVBGAIWXAXBLP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.3609

PSA 34.14

MR 50.584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.18601

PM7_Total_Energy_ev -2062.82126

PM7_Electronic_Energy_ev -11682.23961

PM7_Dipole_Debye 4.45056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.036

PM7_LUMO_Energy_ev 0.411

PM7_COSMO_Area_square_ang 235.41

PM7_COSMO_Volue_cubic_ang 241.1

PM7_Electron_Affinity_ev -0.411

PM7_Ionization_Energy_ev 10.036

PM7_Energy_Gap_ev 10.447

PM7_Global_Hardness_ev 5.2235

PM7_Global_Softness_ev 0.19144251938355508

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -1.305875

PM7_Electrophilicity_ev 2.2169193309083948

OPENEYE_Name (3~{S})-3-methylnonane-2,4-dione

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

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

InChI 1/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h8H,4-7H2,1-3H3

InChI_3D 1S/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h8H,4-7H2,1-3H3/t8-/m0/s1

AuxInfo 1/0/N:4,5,3,7,9,8,6,10,1,2,11,12/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s1;;;s2;s4;s6;s7s8;s1s2s5;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-1,1.7321,0;-.5,-.866,0;-6,1.7321,0;.366,1.366,0;-2,1.7321,0;-5,1.7321,0;-3,1.7321,0;-4,1.7321,0;-.5,.866,0;1,0,0;-.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-6,2.2321,0;-6,1.2321,0;-6.5,1.7321,0;.616,.933,0;.799,1.616,0;.116,1.799,0;-2,2.2321,0;-2,1.2321,0;-5,1.2321,0;-5,2.2321,0;-3,2.2321,0;-3,1.2321,0;-4,1.2321,0;-4,2.2321,0;-.933,.616,0;

Duplicates ChEBI180202_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180202_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180202_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180202_s0_t0.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	BGVBGAIWXAXBLP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.3609
PSA	34.14
MR	50.584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.18601
PM7_Total_Energy_ev	-2062.82126
PM7_Electronic_Energy_ev	-11682.23961
PM7_Dipole_Debye	4.45056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.036
PM7_LUMO_Energy_ev	0.411
PM7_COSMO_Area_square_ang	235.41
PM7_COSMO_Volue_cubic_ang	241.1
PM7_Electron_Affinity_ev	-0.411
PM7_Ionization_Energy_ev	10.036
PM7_Energy_Gap_ev	10.447
PM7_Global_Hardness_ev	5.2235
PM7_Global_Softness_ev	0.19144251938355508
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-1.305875
PM7_Electrophilicity_ev	2.2169193309083948
OPENEYE_Name	(3~{S})-3-methylnonane-2,4-dione
SMILES	C(=O)(C)C(C(=O)CCCCC)C
Canonical_SMILES	CCCCCC(=O)[C@H](C(=O)C)C
InChI	1/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h8H,4-7H2,1-3H3
InChI_3D	1S/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h8H,4-7H2,1-3H3/t8-/m0/s1
AuxInfo	1/0/N:4,5,3,7,9,8,6,10,1,2,11,12/rA:30cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s1;;;s2;s4;s6;s7s8;s1s2s5;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;/rC:;-1,1.7321,0;-.5,-.866,0;-6,1.7321,0;.366,1.366,0;-2,1.7321,0;-5,1.7321,0;-3,1.7321,0;-4,1.7321,0;-.5,.866,0;1,0,0;-.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-6,2.2321,0;-6,1.2321,0;-6.5,1.7321,0;.616,.933,0;.799,1.616,0;.116,1.799,0;-2,2.2321,0;-2,1.2321,0;-5,1.2321,0;-5,2.2321,0;-3,2.2321,0;-3,1.2321,0;-4,1.2321,0;-4,2.2321,0;-.933,.616,0;
Duplicates	ChEBI180202_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180202_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180202_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180202_s0_t0.sdf