CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184203 (98930)

Formula C₁₃H₂₀

MW 176.3

InChIKey BYDQKMZEOZVIJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 4

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 4.52

logP 4.2552

PSA 0

MR 60.809

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.20189

PM7_Total_Energy_ev -1866.48728

PM7_Electronic_Energy_ev -12448.47596

PM7_Dipole_Debye 0.26555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.355

PM7_LUMO_Energy_ev 0.108

PM7_COSMO_Area_square_ang 238.34

PM7_COSMO_Volue_cubic_ang 260.6

PM7_Electron_Affinity_ev -0.108

PM7_Ionization_Energy_ev 8.355

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -4.1235

PM7_Electronigativity_ev 4.1235

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 2.009128234668557

OPENEYE_Name (6~{Z})-6-[(~{E})-but-2-enylidene]-1,5,5-trimethyl-cyclohexene

SMILES C1=C(C(=CC=CC)C(CC1)(C)C)C

Canonical_SMILES C/C=C/C=C/1C(=CCCC1(C)C)C

InChI 1/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8-9H,7,10H2,1-4H3

InChI_3D 1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8-9H,7,10H2,1-4H3/b6-5+,12-9+

AuxInfo 1/0/N:11,10,12,13,6,5,7,1,4,8,2,3,9/E:(3,4)/rA:33nCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;s4;w5;s1;s7;s3s8;s2;s6;s9;s9;s1;s4;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;.8675,-.4975,0;1.735,0,0;2.6003,-.5013,0;2.5988,-1.5013,0;3.4641,-2.0025,0;0,1.0052,0;.8675,1.5129,0;1.735,1.0052,0;.8675,-2.2475,0;3.4627,-3.0025,0;2.34,2.6473,0;2.7195,.8296,0;-.4326,-.2506,0;3.0337,-.2519,0;2.1655,-1.7506,0;3.8975,-1.7531,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;1.3675,-2.2475,0;.3675,-2.2475,0;.8675,-2.7475,0;2.9627,-3.0018,0;3.9627,-3.0032,0;3.462,-3.5025,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;2.8073,1.3218,0;3.2117,.7418,0;2.6317,.3374,0;

Duplicates ChEBI184203

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184203.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184203.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184203.sdf

Formula	C₁₃H₂₀
MW	176.3
InChIKey	BYDQKMZEOZVIJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	4
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	4.52
logP	4.2552
PSA	0
MR	60.809
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.20189
PM7_Total_Energy_ev	-1866.48728
PM7_Electronic_Energy_ev	-12448.47596
PM7_Dipole_Debye	0.26555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.355
PM7_LUMO_Energy_ev	0.108
PM7_COSMO_Area_square_ang	238.34
PM7_COSMO_Volue_cubic_ang	260.6
PM7_Electron_Affinity_ev	-0.108
PM7_Ionization_Energy_ev	8.355
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-4.1235
PM7_Electronigativity_ev	4.1235
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	2.009128234668557
OPENEYE_Name	(6~{Z})-6-[(~{E})-but-2-enylidene]-1,5,5-trimethyl-cyclohexene
SMILES	C1=C(C(=CC=CC)C(CC1)(C)C)C
Canonical_SMILES	C/C=C/C=C/1C(=CCCC1(C)C)C
InChI	1/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8-9H,7,10H2,1-4H3
InChI_3D	1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8-9H,7,10H2,1-4H3/b6-5+,12-9+
AuxInfo	1/0/N:11,10,12,13,6,5,7,1,4,8,2,3,9/E:(3,4)/rA:33nCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;s4;w5;s1;s7;s3s8;s2;s6;s9;s9;s1;s4;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;.8675,-.4975,0;1.735,0,0;2.6003,-.5013,0;2.5988,-1.5013,0;3.4641,-2.0025,0;0,1.0052,0;.8675,1.5129,0;1.735,1.0052,0;.8675,-2.2475,0;3.4627,-3.0025,0;2.34,2.6473,0;2.7195,.8296,0;-.4326,-.2506,0;3.0337,-.2519,0;2.1655,-1.7506,0;3.8975,-1.7531,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;1.3675,-2.2475,0;.3675,-2.2475,0;.8675,-2.7475,0;2.9627,-3.0018,0;3.9627,-3.0032,0;3.462,-3.5025,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;2.8073,1.3218,0;3.2117,.7418,0;2.6317,.3374,0;
Duplicates	ChEBI184203
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184203.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184203.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184203.sdf