CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184421 (99142)

Formula C₉H₁₄

MW 122.21

InChIKey LSIXBBPOJBJQHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 2.37

logP 2.7527

PSA 0

MR 40.675

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.70811

PM7_Total_Energy_ev -1294.17092

PM7_Electronic_Energy_ev -7413.87316

PM7_Dipole_Debye 0.20737

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev 1.376

PM7_COSMO_Area_square_ang 170.34

PM7_COSMO_Volue_cubic_ang 174.95

PM7_Electron_Affinity_ev -1.376

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 10.258

PM7_Global_Hardness_ev 5.129

PM7_Global_Softness_ev 0.19496977968414897

PM7_Chemical_Potential_ev -3.753

PM7_Electronigativity_ev 3.753

PM7_Back_Donation_Energy_ev -1.28225

PM7_Electrophilicity_ev 1.3730755507896275

OPENEYE_Name (1~{R},4~{S})-2,3-dimethylbicyclo[2.2.1]hept-2-ene

SMILES C1(=C(C2CCC1C2)C)C

Canonical_SMILES CC1=C(C)[C@@H]2C[C@H]1CC2

InChI 1/C9H14/c1-6-7(2)9-4-3-8(6)5-9/h8-9H,3-5H2,1-2H3

InChI_3D 1S/C9H14/c1-6-7(2)9-4-3-8(6)5-9/h8-9H,3-5H2,1-2H3/t8-,9+

AuxInfo 1/0/N:8,9,3,4,5,1,2,6,7/E:(1,2)(3,4)(6,7)(8,9)/rA:23cCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;;s3;;s1s3s5;s2s4s5;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.4473,.4988,0;-.8638,-.5038,0;-.8786,1.5322,0;.8671,-.4981,0;.8675,1.5154,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.0511,.8038,0;-.0506,.1945,0;-.8602,-1.0038,0;-.8786,2.0322,0;.6181,-.9317,0;1.1162,-.0645,0;1.3007,-.7471,0;.6188,1.9492,0;1.1162,1.0817,0;1.3012,1.7642,0;

Duplicates ChEBI184421

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184421.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184421.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184421.sdf

Formula	C₉H₁₄
MW	122.21
InChIKey	LSIXBBPOJBJQHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	2.37
logP	2.7527
PSA	0
MR	40.675
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.70811
PM7_Total_Energy_ev	-1294.17092
PM7_Electronic_Energy_ev	-7413.87316
PM7_Dipole_Debye	0.20737
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	1.376
PM7_COSMO_Area_square_ang	170.34
PM7_COSMO_Volue_cubic_ang	174.95
PM7_Electron_Affinity_ev	-1.376
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	10.258
PM7_Global_Hardness_ev	5.129
PM7_Global_Softness_ev	0.19496977968414897
PM7_Chemical_Potential_ev	-3.753
PM7_Electronigativity_ev	3.753
PM7_Back_Donation_Energy_ev	-1.28225
PM7_Electrophilicity_ev	1.3730755507896275
OPENEYE_Name	(1~{R},4~{S})-2,3-dimethylbicyclo[2.2.1]hept-2-ene
SMILES	C1(=C(C2CCC1C2)C)C
Canonical_SMILES	CC1=C(C)[C@@H]2C[C@H]1CC2
InChI	1/C9H14/c1-6-7(2)9-4-3-8(6)5-9/h8-9H,3-5H2,1-2H3
InChI_3D	1S/C9H14/c1-6-7(2)9-4-3-8(6)5-9/h8-9H,3-5H2,1-2H3/t8-,9+
AuxInfo	1/0/N:8,9,3,4,5,1,2,6,7/E:(1,2)(3,4)(6,7)(8,9)/rA:23cCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;;s3;;s1s3s5;s2s4s5;s1;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.4473,.4988,0;-.8638,-.5038,0;-.8786,1.5322,0;.8671,-.4981,0;.8675,1.5154,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.0511,.8038,0;-.0506,.1945,0;-.8602,-1.0038,0;-.8786,2.0322,0;.6181,-.9317,0;1.1162,-.0645,0;1.3007,-.7471,0;.6188,1.9492,0;1.1162,1.0817,0;1.3012,1.7642,0;
Duplicates	ChEBI184421
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184421.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184421.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184421.sdf