CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI301 (122)

Formula C₁₀H₁₆

MW 136.24

InChIKey OGLDWXZKYODSOB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 1

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 3.32

logP 3.1648

PSA 0

MR 47.122

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.66734

PM7_Total_Energy_ev -1444.25354

PM7_Electronic_Energy_ev -8534.27162

PM7_Dipole_Debye 0.31006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev 0.509

PM7_COSMO_Area_square_ang 190.11

PM7_COSMO_Volue_cubic_ang 202.59

PM7_Electron_Affinity_ev -0.509

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 9.154

PM7_Global_Hardness_ev 4.577

PM7_Global_Softness_ev 0.2184837229626393

PM7_Chemical_Potential_ev -4.068

PM7_Electronigativity_ev 4.068

PM7_Back_Donation_Energy_ev -1.14425

PM7_Electrophilicity_ev 1.8078024907144419

OPENEYE_Name (5~{R})-5-isopropyl-2-methyl-cyclohexa-1,3-diene

SMILES C1=CC(CC=C1C)C(C)C

Canonical_SMILES CC1=CC[C@@H](C=C1)C(C)C

InChI 1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3

InChI_3D 1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1

AuxInfo 1/0/N:8,9,7,1,3,2,5,10,4,6/E:(1,2)/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2s5;s4;;;s6s8s9;s1;s2;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:0,1.0052,0;.8675,1.5129,0;.8675,-.4975,0;;1.735,0,0;1.735,1.0052,0;-.8653,-.5013,0;3.0191,1.5978,0;2.4264,2.8819,0;2.0807,1.9435,0;-.4337,1.2539,0;.8675,2.0129,0;.8675,-.9975,0;2.2275,.0863,0;1.9051,-.4702,0;2.2272,.9174,0;-1.1159,-.0686,0;-1.2979,-.7519,0;-.6147,-.9339,0;2.8462,1.1287,0;3.1919,2.067,0;3.4882,1.425,0;2.8956,2.709,0;2.5993,3.3511,0;1.9573,3.0547,0;1.6115,2.1164,0;

Duplicates ChEBI301;ChEBI367;ChEBI50035_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI301.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI301.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI301.sdf

Formula	C₁₀H₁₆
MW	136.24
InChIKey	OGLDWXZKYODSOB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	1
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	3.32
logP	3.1648
PSA	0
MR	47.122
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.66734
PM7_Total_Energy_ev	-1444.25354
PM7_Electronic_Energy_ev	-8534.27162
PM7_Dipole_Debye	0.31006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	0.509
PM7_COSMO_Area_square_ang	190.11
PM7_COSMO_Volue_cubic_ang	202.59
PM7_Electron_Affinity_ev	-0.509
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	9.154
PM7_Global_Hardness_ev	4.577
PM7_Global_Softness_ev	0.2184837229626393
PM7_Chemical_Potential_ev	-4.068
PM7_Electronigativity_ev	4.068
PM7_Back_Donation_Energy_ev	-1.14425
PM7_Electrophilicity_ev	1.8078024907144419
OPENEYE_Name	(5~{R})-5-isopropyl-2-methyl-cyclohexa-1,3-diene
SMILES	C1=CC(CC=C1C)C(C)C
Canonical_SMILES	CC1=CC[C@@H](C=C1)C(C)C
InChI	1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3
InChI_3D	1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1
AuxInfo	1/0/N:8,9,7,1,3,2,5,10,4,6/E:(1,2)/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2s5;s4;;;s6s8s9;s1;s2;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:0,1.0052,0;.8675,1.5129,0;.8675,-.4975,0;;1.735,0,0;1.735,1.0052,0;-.8653,-.5013,0;3.0191,1.5978,0;2.4264,2.8819,0;2.0807,1.9435,0;-.4337,1.2539,0;.8675,2.0129,0;.8675,-.9975,0;2.2275,.0863,0;1.9051,-.4702,0;2.2272,.9174,0;-1.1159,-.0686,0;-1.2979,-.7519,0;-.6147,-.9339,0;2.8462,1.1287,0;3.1919,2.067,0;3.4882,1.425,0;2.8956,2.709,0;2.5993,3.3511,0;1.9573,3.0547,0;1.6115,2.1164,0;
Duplicates	ChEBI301;ChEBI367;ChEBI50035_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI301.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI301.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI301.sdf