CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34656 (11143)

Formula C₉H₁₂

MW 120.19

InChIKey RWGFKTVRMDUZSP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 1

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 3.54

logP 2.81

PSA 0

MR 41.022

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.91096

PM7_Total_Energy_ev -1267.59075

PM7_Electronic_Energy_ev -6649.3166

PM7_Dipole_Debye 0.61844

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.438

PM7_LUMO_Energy_ev 0.343

PM7_COSMO_Area_square_ang 172.9

PM7_COSMO_Volue_cubic_ang 173.8

PM7_Electron_Affinity_ev -0.343

PM7_Ionization_Energy_ev 9.438

PM7_Energy_Gap_ev 9.781

PM7_Global_Hardness_ev 4.8905

PM7_Global_Softness_ev 0.2044780697270218

PM7_Chemical_Potential_ev -4.5475

PM7_Electronigativity_ev 4.5475

PM7_Back_Donation_Energy_ev -1.222625

PM7_Electrophilicity_ev 2.1142783202126574

OPENEYE_Name cumene

SMILES c1ccc(cc1)C(C)C

Canonical_SMILES CC(c1ccccc1)C

InChI 1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3

InChI_3D 1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,9,6/E:(1,2)(4,5)(6,7)/rA:21nCCCCCCCCCHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;0,4.2604,0;

Duplicates ChEBI34656

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34656.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34656.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34656.sdf

Formula	C₉H₁₂
MW	120.19
InChIKey	RWGFKTVRMDUZSP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	1
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	3.54
logP	2.81
PSA	0
MR	41.022
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.91096
PM7_Total_Energy_ev	-1267.59075
PM7_Electronic_Energy_ev	-6649.3166
PM7_Dipole_Debye	0.61844
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.438
PM7_LUMO_Energy_ev	0.343
PM7_COSMO_Area_square_ang	172.9
PM7_COSMO_Volue_cubic_ang	173.8
PM7_Electron_Affinity_ev	-0.343
PM7_Ionization_Energy_ev	9.438
PM7_Energy_Gap_ev	9.781
PM7_Global_Hardness_ev	4.8905
PM7_Global_Softness_ev	0.2044780697270218
PM7_Chemical_Potential_ev	-4.5475
PM7_Electronigativity_ev	4.5475
PM7_Back_Donation_Energy_ev	-1.222625
PM7_Electrophilicity_ev	2.1142783202126574
OPENEYE_Name	cumene
SMILES	c1ccc(cc1)C(C)C
Canonical_SMILES	CC(c1ccccc1)C
InChI	1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChI_3D	1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,9,6/E:(1,2)(4,5)(6,7)/rA:21nCCCCCCCCCHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7s8;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;0,4.2604,0;
Duplicates	ChEBI34656
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34656.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34656.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34656.sdf