CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191224 (105065)

Formula C₁₀H₁₆

MW 136.24

InChIKey IBVJWOMJGCHRRW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 27

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 3.01

logP 2.9987

PSA 0

MR 45.222

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.65922

PM7_Total_Energy_ev -1443.99021

PM7_Electronic_Energy_ev -8648.96118

PM7_Dipole_Debye 0.59351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev 1.292

PM7_COSMO_Area_square_ang 189.31

PM7_COSMO_Volue_cubic_ang 198.61

PM7_Electron_Affinity_ev -1.292

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 10.317

PM7_Global_Hardness_ev 5.1585

PM7_Global_Softness_ev 0.1938548027527382

PM7_Chemical_Potential_ev -3.8665

PM7_Electronigativity_ev 3.8665

PM7_Back_Donation_Energy_ev -1.289625

PM7_Electrophilicity_ev 1.4490474217311233

OPENEYE_Name (1~{R},6~{S})-3,7,7-trimethylbicyclo[4.1.0]hept-2-ene

SMILES C1=C(CCC2C1C2(C)C)C

Canonical_SMILES CC1=C[C@@H]2[C@H](CC1)C2(C)C

InChI 1/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3

InChI_3D 1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m0/s1

AuxInfo 1/0/N:8,9,10,3,4,1,2,6,5,7/E:(2,3)/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s2;s3;s1;s4s5;s5s6;s2;s7;s7;s1;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:.8675,-.4975,0;;0,1.0052,0;.8675,1.5129,0;1.735,.0043,0;1.735,1.0052,0;2.6018,.5048,0;-.8653,-.5013,0;3.7266,1.8454,0;3.7267,-.8358,0;.8684,-.9975,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;1.9852,-.4286,0;1.9863,1.4375,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;3.3436,2.1668,0;4.1097,1.524,0;4.048,2.2284,0;4.1097,-.5143,0;3.3437,-1.1572,0;4.0481,-1.2188,0;

Duplicates ChEBI191224;ChEBI192814

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191224.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191224.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191224.sdf

Formula	C₁₀H₁₆
MW	136.24
InChIKey	IBVJWOMJGCHRRW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	27
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	3.01
logP	2.9987
PSA	0
MR	45.222
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.65922
PM7_Total_Energy_ev	-1443.99021
PM7_Electronic_Energy_ev	-8648.96118
PM7_Dipole_Debye	0.59351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	1.292
PM7_COSMO_Area_square_ang	189.31
PM7_COSMO_Volue_cubic_ang	198.61
PM7_Electron_Affinity_ev	-1.292
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	10.317
PM7_Global_Hardness_ev	5.1585
PM7_Global_Softness_ev	0.1938548027527382
PM7_Chemical_Potential_ev	-3.8665
PM7_Electronigativity_ev	3.8665
PM7_Back_Donation_Energy_ev	-1.289625
PM7_Electrophilicity_ev	1.4490474217311233
OPENEYE_Name	(1~{R},6~{S})-3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
SMILES	C1=C(CCC2C1C2(C)C)C
Canonical_SMILES	CC1=C[C@@H]2[C@H](CC1)C2(C)C
InChI	1/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3
InChI_3D	1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m0/s1
AuxInfo	1/0/N:8,9,10,3,4,1,2,6,5,7/E:(2,3)/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s2;s3;s1;s4s5;s5s6;s2;s7;s7;s1;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:.8675,-.4975,0;;0,1.0052,0;.8675,1.5129,0;1.735,.0043,0;1.735,1.0052,0;2.6018,.5048,0;-.8653,-.5013,0;3.7266,1.8454,0;3.7267,-.8358,0;.8684,-.9975,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;1.9852,-.4286,0;1.9863,1.4375,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;3.3436,2.1668,0;4.1097,1.524,0;4.048,2.2284,0;4.1097,-.5143,0;3.3437,-1.1572,0;4.0481,-1.2188,0;
Duplicates	ChEBI191224;ChEBI192814
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191224.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191224.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191224.sdf