CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191488_s0 (105285)

Formula C₁₃H₁₈

MW 174.29

InChIKey XOFDOXJFXCEFDE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

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 3.93

logP 3.8651

PSA 0

MR 58.435

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.40131

PM7_Total_Energy_ev -1839.11709

PM7_Electronic_Energy_ev -12539.75035

PM7_Dipole_Debye 1.11104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.575

PM7_LUMO_Energy_ev 0.527

PM7_COSMO_Area_square_ang 215.76

PM7_COSMO_Volue_cubic_ang 246.77

PM7_Electron_Affinity_ev -0.527

PM7_Ionization_Energy_ev 8.575

PM7_Energy_Gap_ev 9.102

PM7_Global_Hardness_ev 4.551

PM7_Global_Softness_ev 0.21973192704900021

PM7_Chemical_Potential_ev -4.024

PM7_Electronigativity_ev 4.024

PM7_Back_Donation_Energy_ev -1.13775

PM7_Electrophilicity_ev 1.7790129641836958

OPENEYE_Name (7~{a}~{S})-1,4,4,7~{a}-tetramethyl-5~{H}-indene

SMILES C1=C2C(C=CCC2(C)C)(C(=C1)C)C

Canonical_SMILES CC1=CC=C2[C@@]1(C)C=CCC2(C)C

InChI 1/C13H18/c1-10-6-7-11-12(2,3)8-5-9-13(10,11)4/h5-7,9H,8H2,1-4H3

InChI_3D 1S/C13H18/c1-10-6-7-11-12(2,3)8-5-9-13(10,11)4/h5-7,9H,8H2,1-4H3/t13-/m0/s1

AuxInfo 1/0/N:10,12,13,11,3,2,1,7,4,6,5,9,8/E:(2,3)/rA:31cCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;d3;d1;d2;s3;s4s5s6;s5s7;s6;s8;s9;s9;s1;s2;s3;s4;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:2.6938,1.3168,0;3.2858,.5022,0;;.868,-.4979,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;1.736,-.0013,0;.868,1.5137,0;3.2345,-1.977,0;1.9154,-1.7421,0;-.2595,2.8521,0;1.9955,2.8521,0;2.8483,1.7923,0;3.7858,.5022,0;-.4327,-.2506,0;.8677,-.9979,0;-.4922,.918,0;-.1728,1.475,0;3.71,-1.8225,0;2.759,-2.1315,0;3.389,-2.4525,0;1.4181,-1.7933,0;2.4128,-1.6908,0;1.9667,-2.2394,0;-.6419,2.53,0;.1229,3.1742,0;-.5816,3.2345,0;1.6131,3.1742,0;2.3779,2.53,0;2.3176,3.2345,0;

Duplicates ChEBI191488_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191488_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191488_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191488_s0.sdf

Formula	C₁₃H₁₈
MW	174.29
InChIKey	XOFDOXJFXCEFDE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
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	3.93
logP	3.8651
PSA	0
MR	58.435
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.40131
PM7_Total_Energy_ev	-1839.11709
PM7_Electronic_Energy_ev	-12539.75035
PM7_Dipole_Debye	1.11104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.575
PM7_LUMO_Energy_ev	0.527
PM7_COSMO_Area_square_ang	215.76
PM7_COSMO_Volue_cubic_ang	246.77
PM7_Electron_Affinity_ev	-0.527
PM7_Ionization_Energy_ev	8.575
PM7_Energy_Gap_ev	9.102
PM7_Global_Hardness_ev	4.551
PM7_Global_Softness_ev	0.21973192704900021
PM7_Chemical_Potential_ev	-4.024
PM7_Electronigativity_ev	4.024
PM7_Back_Donation_Energy_ev	-1.13775
PM7_Electrophilicity_ev	1.7790129641836958
OPENEYE_Name	(7~{a}~{S})-1,4,4,7~{a}-tetramethyl-5~{H}-indene
SMILES	C1=C2C(C=CCC2(C)C)(C(=C1)C)C
Canonical_SMILES	CC1=CC=C2[C@@]1(C)C=CCC2(C)C
InChI	1/C13H18/c1-10-6-7-11-12(2,3)8-5-9-13(10,11)4/h5-7,9H,8H2,1-4H3
InChI_3D	1S/C13H18/c1-10-6-7-11-12(2,3)8-5-9-13(10,11)4/h5-7,9H,8H2,1-4H3/t13-/m0/s1
AuxInfo	1/0/N:10,12,13,11,3,2,1,7,4,6,5,9,8/E:(2,3)/rA:31cCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;d3;d1;d2;s3;s4s5s6;s5s7;s6;s8;s9;s9;s1;s2;s3;s4;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:2.6938,1.3168,0;3.2858,.5022,0;;.868,-.4979,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;1.736,-.0013,0;.868,1.5137,0;3.2345,-1.977,0;1.9154,-1.7421,0;-.2595,2.8521,0;1.9955,2.8521,0;2.8483,1.7923,0;3.7858,.5022,0;-.4327,-.2506,0;.8677,-.9979,0;-.4922,.918,0;-.1728,1.475,0;3.71,-1.8225,0;2.759,-2.1315,0;3.389,-2.4525,0;1.4181,-1.7933,0;2.4128,-1.6908,0;1.9667,-2.2394,0;-.6419,2.53,0;.1229,3.1742,0;-.5816,3.2345,0;1.6131,3.1742,0;2.3779,2.53,0;2.3176,3.2345,0;
Duplicates	ChEBI191488_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191488_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191488_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191488_s0.sdf