CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180202_s0_t1 (96102)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey AVMSYLPUCLCSEG-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 0

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 2.39

logP 2.9877

PSA 37.3

MR 51.4818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.1323

PM7_Total_Energy_ev -2062.62844

PM7_Electronic_Energy_ev -11807.39225

PM7_Dipole_Debye 2.58026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev 0.471

PM7_COSMO_Area_square_ang 233.01

PM7_COSMO_Volue_cubic_ang 241.6

PM7_Electron_Affinity_ev -0.471

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 9.905

PM7_Global_Hardness_ev 4.9525

PM7_Global_Softness_ev 0.20191822311963656

PM7_Chemical_Potential_ev -4.4815

PM7_Electronigativity_ev 4.4815

PM7_Back_Donation_Energy_ev -1.238125

PM7_Electrophilicity_ev 2.027646870267542

OPENEYE_Name (~{E})-4-hydroxy-3-methyl-non-3-en-2-one

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

Canonical_SMILES CCCCC/C(=C(C(=O)C)/C)/O

InChI 1/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h12H,4-7H2,1-3H3

InChI_3D 1S/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h12H,4-7H2,1-3H3/b10-8+

AuxInfo 1/0/N:4,5,3,7,9,8,6,10,1,2,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s1;;;s2;s4;s6;s7s8;s1w2s5;d1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;/rC:;0,1.7321,0;-.5,-.866,0;5,1.7321,0;-1.5,.866,0;1,1.7321,0;4,1.7321,0;2,1.7321,0;3,1.7321,0;-.5,.866,0;1,0,0;-.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;5,2.2321,0;5,1.2321,0;5.5,1.7321,0;-1.5,1.366,0;-1.5,.366,0;-2,.866,0;1,1.2321,0;1,2.2321,0;4,1.2321,0;4,2.2321,0;2,1.2321,0;2,2.2321,0;3,1.2321,0;3,2.2321,0;-1,2.5981,0;

Duplicates ChEBI180202_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180202_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180202_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180202_s0_t1.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	AVMSYLPUCLCSEG-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	0
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	2.39
logP	2.9877
PSA	37.3
MR	51.4818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.1323
PM7_Total_Energy_ev	-2062.62844
PM7_Electronic_Energy_ev	-11807.39225
PM7_Dipole_Debye	2.58026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	0.471
PM7_COSMO_Area_square_ang	233.01
PM7_COSMO_Volue_cubic_ang	241.6
PM7_Electron_Affinity_ev	-0.471
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	9.905
PM7_Global_Hardness_ev	4.9525
PM7_Global_Softness_ev	0.20191822311963656
PM7_Chemical_Potential_ev	-4.4815
PM7_Electronigativity_ev	4.4815
PM7_Back_Donation_Energy_ev	-1.238125
PM7_Electrophilicity_ev	2.027646870267542
OPENEYE_Name	(~{E})-4-hydroxy-3-methyl-non-3-en-2-one
SMILES	C(=O)(C)C(=C(CCCCC)O)C
Canonical_SMILES	CCCCC/C(=C(C(=O)C)/C)/O
InChI	1/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h12H,4-7H2,1-3H3
InChI_3D	1S/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h12H,4-7H2,1-3H3/b10-8+
AuxInfo	1/0/N:4,5,3,7,9,8,6,10,1,2,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s1;;;s2;s4;s6;s7s8;s1w2s5;d1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;/rC:;0,1.7321,0;-.5,-.866,0;5,1.7321,0;-1.5,.866,0;1,1.7321,0;4,1.7321,0;2,1.7321,0;3,1.7321,0;-.5,.866,0;1,0,0;-.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;5,2.2321,0;5,1.2321,0;5.5,1.7321,0;-1.5,1.366,0;-1.5,.366,0;-2,.866,0;1,1.2321,0;1,2.2321,0;4,1.2321,0;4,2.2321,0;2,1.2321,0;2,2.2321,0;3,1.2321,0;3,2.2321,0;-1,2.5981,0;
Duplicates	ChEBI180202_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180202_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180202_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180202_s0_t1.sdf