CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15573 (12517)

Formula C₁₀H₁₆

MW 136.24

InChIKey GRWFGVWFFZKLTI-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 10.80042

PM7_Total_Energy_ev -1443.67462

PM7_Electronic_Energy_ev -8832.35939

PM7_Dipole_Debye 0.43175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev 1.283

PM7_COSMO_Area_square_ang 184.65

PM7_COSMO_Volue_cubic_ang 198.98

PM7_Electron_Affinity_ev -1.283

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 10.37

PM7_Global_Hardness_ev 5.185

PM7_Global_Softness_ev 0.19286403085824494

PM7_Chemical_Potential_ev -3.902

PM7_Electronigativity_ev 3.902

PM7_Back_Donation_Energy_ev -1.29625

PM7_Electrophilicity_ev 1.4682356798457088

OPENEYE_Name (1~{S},5~{S})-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

SMILES C1=C(C2CC(C1)C2(C)C)C

Canonical_SMILES CC1=CC[C@H]2C[C@@H]1C2(C)C

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

InChI_3D 1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1

AuxInfo 1/0/N:8,9,10,1,3,4,2,6,5,7/E:(2,3)/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;s3s4;s5s6;s2;s7;s7;s1;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.5015,-.8686,0;-.5015,.874,0;-2.017,0,0;-1.5099,-.8686,0;-1.5099,.874,0;-1.0108,.0075,0;.3735,-2.3841,0;.3284,1.134,0;.3337,-1.1127,0;.5,-.0007,0;-.5879,1.3665,0;-.0314,1.0442,0;-2.3992,-.3224,0;-2.4001,.3213,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;.8065,-2.1342,0;-.0595,-2.6341,0;.6235,-2.8172,0;.6502,.7514,0;.0065,1.5167,0;.711,1.4559,0;.6538,-.7285,0;.0137,-1.4968,0;.7179,-1.4327,0;

Duplicates DB15573

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15573.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15573.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15573.sdf

Formula	C₁₀H₁₆
MW	136.24
InChIKey	GRWFGVWFFZKLTI-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	10.80042
PM7_Total_Energy_ev	-1443.67462
PM7_Electronic_Energy_ev	-8832.35939
PM7_Dipole_Debye	0.43175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	1.283
PM7_COSMO_Area_square_ang	184.65
PM7_COSMO_Volue_cubic_ang	198.98
PM7_Electron_Affinity_ev	-1.283
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	10.37
PM7_Global_Hardness_ev	5.185
PM7_Global_Softness_ev	0.19286403085824494
PM7_Chemical_Potential_ev	-3.902
PM7_Electronigativity_ev	3.902
PM7_Back_Donation_Energy_ev	-1.29625
PM7_Electrophilicity_ev	1.4682356798457088
OPENEYE_Name	(1~{S},5~{S})-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
SMILES	C1=C(C2CC(C1)C2(C)C)C
Canonical_SMILES	CC1=CC[C@H]2C[C@@H]1C2(C)C
InChI	1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
InChI_3D	1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1
AuxInfo	1/0/N:8,9,10,1,3,4,2,6,5,7/E:(2,3)/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;s3s4;s5s6;s2;s7;s7;s1;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.5015,-.8686,0;-.5015,.874,0;-2.017,0,0;-1.5099,-.8686,0;-1.5099,.874,0;-1.0108,.0075,0;.3735,-2.3841,0;.3284,1.134,0;.3337,-1.1127,0;.5,-.0007,0;-.5879,1.3665,0;-.0314,1.0442,0;-2.3992,-.3224,0;-2.4001,.3213,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;.8065,-2.1342,0;-.0595,-2.6341,0;.6235,-2.8172,0;.6502,.7514,0;.0065,1.5167,0;.711,1.4559,0;.6538,-.7285,0;.0137,-1.4968,0;.7179,-1.4327,0;
Duplicates	DB15573
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15573.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15573.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15573.sdf