CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38998 (12586)

Formula C₁₁H₁₆

MW 148.25

InChIKey BEZDDPMMPIDMGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

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 4.06

logP 3.2286

PSA 0

MR 51.272

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.03005

PM7_Total_Energy_ev -1567.99615

PM7_Electronic_Energy_ev -9459.67856

PM7_Dipole_Debye 0.50951

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev 0.606

PM7_COSMO_Area_square_ang 203.99

PM7_COSMO_Volue_cubic_ang 213.91

PM7_Electron_Affinity_ev -0.606

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 9.29

PM7_Global_Hardness_ev 4.645

PM7_Global_Softness_ev 0.21528525296017223

PM7_Chemical_Potential_ev -4.039

PM7_Electronigativity_ev 4.039

PM7_Back_Donation_Energy_ev -1.16125

PM7_Electrophilicity_ev 1.756030247578041

OPENEYE_Name 1,2,3,4,5-pentamethylbenzene

SMILES c1c(c(c(c(c1C)C)C)C)C

Canonical_SMILES Cc1cc(C)c(c(c1C)C)C

InChI 1/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3

InChI_3D 1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3

AuxInfo 1/0/N:7,8,9,10,11,1,2,3,4,5,6/E:(1,2)(3,4)(7,8)(9,10)/rA:27nCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s2;s3;s4;s5;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI38998

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38998.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38998.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38998.sdf

Formula	C₁₁H₁₆
MW	148.25
InChIKey	BEZDDPMMPIDMGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
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	4.06
logP	3.2286
PSA	0
MR	51.272
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.03005
PM7_Total_Energy_ev	-1567.99615
PM7_Electronic_Energy_ev	-9459.67856
PM7_Dipole_Debye	0.50951
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	0.606
PM7_COSMO_Area_square_ang	203.99
PM7_COSMO_Volue_cubic_ang	213.91
PM7_Electron_Affinity_ev	-0.606
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	9.29
PM7_Global_Hardness_ev	4.645
PM7_Global_Softness_ev	0.21528525296017223
PM7_Chemical_Potential_ev	-4.039
PM7_Electronigativity_ev	4.039
PM7_Back_Donation_Energy_ev	-1.16125
PM7_Electrophilicity_ev	1.756030247578041
OPENEYE_Name	1,2,3,4,5-pentamethylbenzene
SMILES	c1c(c(c(c(c1C)C)C)C)C
Canonical_SMILES	Cc1cc(C)c(c(c1C)C)C
InChI	1/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3
InChI_3D	1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3
AuxInfo	1/0/N:7,8,9,10,11,1,2,3,4,5,6/E:(1,2)(3,4)(7,8)(9,10)/rA:27nCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s2;s3;s4;s5;s6;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI38998
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38998.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38998.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38998.sdf