CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192311_s0 (105943)

Formula C₁₃H₂₀O

MW 192.3

InChIKey MQBIZQLCHSZBOI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 3.6582

PSA 17.07

MR 61.743

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.27574

PM7_Total_Energy_ev -2162.09344

PM7_Electronic_Energy_ev -13519.78953

PM7_Dipole_Debye 3.02115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev 0.618

PM7_COSMO_Area_square_ang 258.42

PM7_COSMO_Volue_cubic_ang 275.18

PM7_Electron_Affinity_ev -0.618

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 9.875

PM7_Global_Hardness_ev 4.9375

PM7_Global_Softness_ev 0.20253164556962025

PM7_Chemical_Potential_ev -4.3195

PM7_Electronigativity_ev 4.3195

PM7_Back_Donation_Energy_ev -1.234375

PM7_Electrophilicity_ev 1.8894258481012658

OPENEYE_Name (1~{S})-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbaldehyde

SMILES C1=C(CCC(C1)C=O)CCC=C(C)C

Canonical_SMILES O=C[C@H]1CCC(=CC1)CCC=C(C)C

InChI 1/C13H20O/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h4,6,10,13H,3,5,7-9H2,1-2H3

InChI_3D 1S/C13H20O/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h4,6,10,13H,3,5,7-9H2,1-2H3/t13-/m1/s1

AuxInfo 1/0/N:10,11,13,3,12,1,7,6,8,4,5,2,9,14/E:(1,2)/rA:34cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;s7;s4s6s8;s5;s5;s2;s3s12;d4;s1;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:-.8675,.4975,0;;0,-3,0;-1.1275,3.3488,0;-.866,-3.5,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.866,-4.5,0;-1.7321,-3,0;0,-1,0;0,-2,0;-.7873,4.2891,0;-1.3001,.2469,0;.433,-3.25,0;-1.6197,3.261,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.366,-4.5,0;-1.366,-4.5,0;-.866,-5,0;-1.9821,-3.433,0;-1.4821,-2.567,0;-2.1651,-2.75,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;

Duplicates ChEBI192311_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192311_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192311_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192311_s0.sdf

Formula	C₁₃H₂₀O
MW	192.3
InChIKey	MQBIZQLCHSZBOI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	3.6582
PSA	17.07
MR	61.743
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.27574
PM7_Total_Energy_ev	-2162.09344
PM7_Electronic_Energy_ev	-13519.78953
PM7_Dipole_Debye	3.02115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	0.618
PM7_COSMO_Area_square_ang	258.42
PM7_COSMO_Volue_cubic_ang	275.18
PM7_Electron_Affinity_ev	-0.618
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	9.875
PM7_Global_Hardness_ev	4.9375
PM7_Global_Softness_ev	0.20253164556962025
PM7_Chemical_Potential_ev	-4.3195
PM7_Electronigativity_ev	4.3195
PM7_Back_Donation_Energy_ev	-1.234375
PM7_Electrophilicity_ev	1.8894258481012658
OPENEYE_Name	(1~{S})-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbaldehyde
SMILES	C1=C(CCC(C1)C=O)CCC=C(C)C
Canonical_SMILES	O=C[C@H]1CCC(=CC1)CCC=C(C)C
InChI	1/C13H20O/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h4,6,10,13H,3,5,7-9H2,1-2H3
InChI_3D	1S/C13H20O/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h4,6,10,13H,3,5,7-9H2,1-2H3/t13-/m1/s1
AuxInfo	1/0/N:10,11,13,3,12,1,7,6,8,4,5,2,9,14/E:(1,2)/rA:34cCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;s7;s4s6s8;s5;s5;s2;s3s12;d4;s1;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:-.8675,.4975,0;;0,-3,0;-1.1275,3.3488,0;-.866,-3.5,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.866,-4.5,0;-1.7321,-3,0;0,-1,0;0,-2,0;-.7873,4.2891,0;-1.3001,.2469,0;.433,-3.25,0;-1.6197,3.261,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.366,-4.5,0;-1.366,-4.5,0;-.866,-5,0;-1.9821,-3.433,0;-1.4821,-2.567,0;-2.1651,-2.75,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;
Duplicates	ChEBI192311_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192311_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192311_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192311_s0.sdf