CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7 (98)

Formula C₁₀H₁₆

MW 136.24

InChIKey BQOFWKZOCNGFEC-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 2.85

logP 2.9987

PSA 0

MR 45.222

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.92769

PM7_Total_Energy_ev -1443.97665

PM7_Electronic_Energy_ev -8663.11354

PM7_Dipole_Debye 0.52861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev 1.419

PM7_COSMO_Area_square_ang 189.41

PM7_COSMO_Volue_cubic_ang 199.76

PM7_Electron_Affinity_ev -1.419

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 10.525

PM7_Global_Hardness_ev 5.2625

PM7_Global_Softness_ev 0.19002375296912113

PM7_Chemical_Potential_ev -3.8435

PM7_Electronigativity_ev 3.8435

PM7_Back_Donation_Energy_ev -1.315625

PM7_Electrophilicity_ev 1.4035622090261282

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

SMILES C1=C(CC2C(C1)C2(C)C)C

Canonical_SMILES CC1=CC[C@@H]2[C@H](C1)C2(C)C

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

InChI_3D 1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1

AuxInfo 1/0/N:8,9,10,1,3,4,2,5,6,7/E:(2,3)/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s5s6;s2;s7;s7;s1;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;0,-1.0052,0;.8675,.5077,0;.8675,-1.5027,0;1.735,0,0;1.735,-1.0009,0;2.6018,-.5004,0;-.8653,-1.5065,0;3.7266,.8402,0;3.2446,-1.2664,0;-.4337,.2487,0;.5454,.8901,0;1.1896,.8901,0;1.1895,-1.8852,0;.547,-1.8864,0;1.9863,.4323,0;1.9852,-1.4338,0;-.6147,-1.9391,0;-1.1159,-1.0738,0;-1.2979,-1.7571,0;3.3436,1.1616,0;4.048,1.2232,0;4.1097,.5188,0;2.8616,-1.5878,0;3.6276,-.945,0;3.566,-1.6494,0;

Duplicates ChEBI7;ChEBI3381

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI7.sdf

Formula	C₁₀H₁₆
MW	136.24
InChIKey	BQOFWKZOCNGFEC-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	2.85
logP	2.9987
PSA	0
MR	45.222
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.92769
PM7_Total_Energy_ev	-1443.97665
PM7_Electronic_Energy_ev	-8663.11354
PM7_Dipole_Debye	0.52861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	1.419
PM7_COSMO_Area_square_ang	189.41
PM7_COSMO_Volue_cubic_ang	199.76
PM7_Electron_Affinity_ev	-1.419
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	10.525
PM7_Global_Hardness_ev	5.2625
PM7_Global_Softness_ev	0.19002375296912113
PM7_Chemical_Potential_ev	-3.8435
PM7_Electronigativity_ev	3.8435
PM7_Back_Donation_Energy_ev	-1.315625
PM7_Electrophilicity_ev	1.4035622090261282
OPENEYE_Name	(1~{S},6~{R})-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
SMILES	C1=C(CC2C(C1)C2(C)C)C
Canonical_SMILES	CC1=CC[C@@H]2[C@H](C1)C2(C)C
InChI	1/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
InChI_3D	1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1
AuxInfo	1/0/N:8,9,10,1,3,4,2,5,6,7/E:(2,3)/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s5s6;s2;s7;s7;s1;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;0,-1.0052,0;.8675,.5077,0;.8675,-1.5027,0;1.735,0,0;1.735,-1.0009,0;2.6018,-.5004,0;-.8653,-1.5065,0;3.7266,.8402,0;3.2446,-1.2664,0;-.4337,.2487,0;.5454,.8901,0;1.1896,.8901,0;1.1895,-1.8852,0;.547,-1.8864,0;1.9863,.4323,0;1.9852,-1.4338,0;-.6147,-1.9391,0;-1.1159,-1.0738,0;-1.2979,-1.7571,0;3.3436,1.1616,0;4.048,1.2232,0;4.1097,.5188,0;2.8616,-1.5878,0;3.6276,-.945,0;3.566,-1.6494,0;
Duplicates	ChEBI7;ChEBI3381
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI7.sdf