CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10334 (4711)

Formula C₁₀H₁₆

MW 136.24

InChIKey YHQGMYUVUMAZJR-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 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 2.98

logP 3.3089

PSA 0

MR 47.122

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.18334

PM7_Total_Energy_ev -1444.50177

PM7_Electronic_Energy_ev -8385.34745

PM7_Dipole_Debye 1.13038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.389

PM7_LUMO_Energy_ev 0.592

PM7_COSMO_Area_square_ang 197.16

PM7_COSMO_Volue_cubic_ang 203.53

PM7_Electron_Affinity_ev -0.592

PM7_Ionization_Energy_ev 8.389

PM7_Energy_Gap_ev 8.981

PM7_Global_Hardness_ev 4.4905

PM7_Global_Softness_ev 0.2226923505177597

PM7_Chemical_Potential_ev -3.8985

PM7_Electronigativity_ev 3.8985

PM7_Back_Donation_Energy_ev -1.122625

PM7_Electrophilicity_ev 1.692272825965928

OPENEYE_Name 1-isopropyl-4-methyl-cyclohexa-1,3-diene

SMILES C1=C(CCC(=C1)C(C)C)C

Canonical_SMILES CC1=CC=C(CC1)C(C)C

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

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

AuxInfo 1/0/N:8,9,7,1,5,2,6,10,3,4/E:(1,2)/rA:26nCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;s3;;;s4s8s9;s1;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,4.2629,0;-.1325,3.2629,0;.8675,3.2629,0;-.4326,-.2506,0;-.4337,1.2539,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;1.3675,-1.4975,0;.3675,-1.4975,0;.8675,-1.9975,0;.3675,4.2629,0;.8675,4.7629,0;1.3675,4.2629,0;-.1325,2.7629,0;-.1325,3.7629,0;-.6325,3.2629,0;1.3675,3.2629,0;

Duplicates ChEBI10334

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10334.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10334.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10334.sdf

Formula	C₁₀H₁₆
MW	136.24
InChIKey	YHQGMYUVUMAZJR-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	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	2.98
logP	3.3089
PSA	0
MR	47.122
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.18334
PM7_Total_Energy_ev	-1444.50177
PM7_Electronic_Energy_ev	-8385.34745
PM7_Dipole_Debye	1.13038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.389
PM7_LUMO_Energy_ev	0.592
PM7_COSMO_Area_square_ang	197.16
PM7_COSMO_Volue_cubic_ang	203.53
PM7_Electron_Affinity_ev	-0.592
PM7_Ionization_Energy_ev	8.389
PM7_Energy_Gap_ev	8.981
PM7_Global_Hardness_ev	4.4905
PM7_Global_Softness_ev	0.2226923505177597
PM7_Chemical_Potential_ev	-3.8985
PM7_Electronigativity_ev	3.8985
PM7_Back_Donation_Energy_ev	-1.122625
PM7_Electrophilicity_ev	1.692272825965928
OPENEYE_Name	1-isopropyl-4-methyl-cyclohexa-1,3-diene
SMILES	C1=C(CCC(=C1)C(C)C)C
Canonical_SMILES	CC1=CC=C(CC1)C(C)C
InChI	1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3
InChI_3D	1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3
AuxInfo	1/0/N:8,9,7,1,5,2,6,10,3,4/E:(1,2)/rA:26nCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;s4s5;s3;;;s4s8s9;s1;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,4.2629,0;-.1325,3.2629,0;.8675,3.2629,0;-.4326,-.2506,0;-.4337,1.2539,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;1.3675,-1.4975,0;.3675,-1.4975,0;.8675,-1.9975,0;.3675,4.2629,0;.8675,4.7629,0;1.3675,4.2629,0;-.1325,2.7629,0;-.1325,3.7629,0;-.6325,3.2629,0;1.3675,3.2629,0;
Duplicates	ChEBI10334
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10334.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10334.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10334.sdf