CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37911 (12190)

Formula C₉H₁₀

MW 118.18

InChIKey PQNFLJBBNBOBRQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 0

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 2.9

logP 2.1753

PSA 0

MR 39.067

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.52072

PM7_Total_Energy_ev -1240.44598

PM7_Electronic_Energy_ev -6396.39065

PM7_Dipole_Debye 0.79164

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev 0.376

PM7_COSMO_Area_square_ang 160.83

PM7_COSMO_Volue_cubic_ang 157.35

PM7_Electron_Affinity_ev -0.376

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 9.563

PM7_Global_Hardness_ev 4.7815

PM7_Global_Softness_ev 0.20913939140437102

PM7_Chemical_Potential_ev -4.4055

PM7_Electronigativity_ev 4.4055

PM7_Back_Donation_Energy_ev -1.195375

PM7_Electrophilicity_ev 2.0295336452995922

OPENEYE_Name indane

SMILES c1ccc2c(c1)CCC2

Canonical_SMILES C1Cc2c(C1)cccc2

InChI 1/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2

InChI_3D 1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2

AuxInfo 1/0/N:1,2,9,3,4,7,8,5,6/E:(1,2)(4,5)(6,7)(8,9)/rA:19nCCCCCCCCCHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7s8;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;

Duplicates ChEBI37911

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37911.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37911.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37911.sdf

Formula	C₉H₁₀
MW	118.18
InChIKey	PQNFLJBBNBOBRQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	0
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	2.9
logP	2.1753
PSA	0
MR	39.067
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.52072
PM7_Total_Energy_ev	-1240.44598
PM7_Electronic_Energy_ev	-6396.39065
PM7_Dipole_Debye	0.79164
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	0.376
PM7_COSMO_Area_square_ang	160.83
PM7_COSMO_Volue_cubic_ang	157.35
PM7_Electron_Affinity_ev	-0.376
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	9.563
PM7_Global_Hardness_ev	4.7815
PM7_Global_Softness_ev	0.20913939140437102
PM7_Chemical_Potential_ev	-4.4055
PM7_Electronigativity_ev	4.4055
PM7_Back_Donation_Energy_ev	-1.195375
PM7_Electrophilicity_ev	2.0295336452995922
OPENEYE_Name	indane
SMILES	c1ccc2c(c1)CCC2
Canonical_SMILES	C1Cc2c(C1)cccc2
InChI	1/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
InChI_3D	1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
AuxInfo	1/0/N:1,2,9,3,4,7,8,5,6/E:(1,2)(4,5)(6,7)(8,9)/rA:19nCCCCCCCCCHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7s8;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;
Duplicates	ChEBI37911
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37911.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37911.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37911.sdf