CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189569 (103770)

Formula C₇H₁₀

MW 94.16

InChIKey XMWINMVFKPHMJB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.2827

PSA 0

MR 32.701

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.76963

PM7_Total_Energy_ev -994.43779

PM7_Electronic_Energy_ev -4635.46036

PM7_Dipole_Debye 0.27941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.687

PM7_LUMO_Energy_ev 0.452

PM7_COSMO_Area_square_ang 144.23

PM7_COSMO_Volue_cubic_ang 136.47

PM7_Electron_Affinity_ev -0.452

PM7_Ionization_Energy_ev 8.687

PM7_Energy_Gap_ev 9.139

PM7_Global_Hardness_ev 4.5695

PM7_Global_Softness_ev 0.218842324105482

PM7_Chemical_Potential_ev -4.1175

PM7_Electronigativity_ev 4.1175

PM7_Back_Donation_Energy_ev -1.142375

PM7_Electrophilicity_ev 1.8551051810920232

OPENEYE_Name 2-methylcyclohexa-1,3-diene

SMILES C1=CCCC=C1C

Canonical_SMILES CC1=CCCC=C1

InChI 1/C7H10/c1-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3

InChI_3D 1S/C7H10/c1-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3

AuxInfo 1/0/N:7,5,2,6,1,3,4/rA:17nCCCCCCCHHHHHHHHHH/rB:d1;;s1d3;s2;s3s5;s4;s1;s2;s3;s5;s5;s6;s6;s7;s7;s7;/rC:;.8675,-.4975,0;.8675,1.5129,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;-.8675,1.5026,0;-.4326,-.2506,0;.8675,-.9975,0;.8675,2.0129,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;-1.1162,1.0689,0;-.6188,1.9364,0;-1.3012,1.7514,0;

Duplicates ChEBI189569

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189569.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189569.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189569.sdf

Formula	C₇H₁₀
MW	94.16
InChIKey	XMWINMVFKPHMJB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.2827
PSA	0
MR	32.701
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.76963
PM7_Total_Energy_ev	-994.43779
PM7_Electronic_Energy_ev	-4635.46036
PM7_Dipole_Debye	0.27941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.687
PM7_LUMO_Energy_ev	0.452
PM7_COSMO_Area_square_ang	144.23
PM7_COSMO_Volue_cubic_ang	136.47
PM7_Electron_Affinity_ev	-0.452
PM7_Ionization_Energy_ev	8.687
PM7_Energy_Gap_ev	9.139
PM7_Global_Hardness_ev	4.5695
PM7_Global_Softness_ev	0.218842324105482
PM7_Chemical_Potential_ev	-4.1175
PM7_Electronigativity_ev	4.1175
PM7_Back_Donation_Energy_ev	-1.142375
PM7_Electrophilicity_ev	1.8551051810920232
OPENEYE_Name	2-methylcyclohexa-1,3-diene
SMILES	C1=CCCC=C1C
Canonical_SMILES	CC1=CCCC=C1
InChI	1/C7H10/c1-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3
InChI_3D	1S/C7H10/c1-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3
AuxInfo	1/0/N:7,5,2,6,1,3,4/rA:17nCCCCCCCHHHHHHHHHH/rB:d1;;s1d3;s2;s3s5;s4;s1;s2;s3;s5;s5;s6;s6;s7;s7;s7;/rC:;.8675,-.4975,0;.8675,1.5129,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;-.8675,1.5026,0;-.4326,-.2506,0;.8675,-.9975,0;.8675,2.0129,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;-1.1162,1.0689,0;-.6188,1.9364,0;-1.3012,1.7514,0;
Duplicates	ChEBI189569
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189569.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189569.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189569.sdf