CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04501 (4808)

Formula C₁₀H₁₈

MW 138.25

InChIKey BEWYHVAWEKZDPP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 1

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 4.41

logP 3.2227

PSA 0

MR 45.436

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.3828

PM7_Total_Energy_ev -1471.89489

PM7_Electronic_Energy_ev -9596.40069

PM7_Dipole_Debye 0.24899

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.301

PM7_LUMO_Energy_ev 3.691

PM7_COSMO_Area_square_ang 181.25

PM7_COSMO_Volue_cubic_ang 203.58

PM7_Electron_Affinity_ev -3.691

PM7_Ionization_Energy_ev 10.301

PM7_Energy_Gap_ev 13.992

PM7_Global_Hardness_ev 6.996

PM7_Global_Softness_ev 0.1429388221841052

PM7_Chemical_Potential_ev -3.305

PM7_Electronigativity_ev 3.305

PM7_Back_Donation_Energy_ev -1.749

PM7_Electrophilicity_ev 0.7806621640937679

OPENEYE_Name 1,7,7-trimethylnorbornane

SMILES C1CC2(CCC1C2(C)C)C

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

InChI 1/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3

InChI_3D 1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3/t8-,10+

AuxInfo 1/0/N:9,10,8,1,2,3,4,5,7,6/E:(1,2)(4,5)(6,7)/rA:28nCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s5s6;s6;s7;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-1.7572,0,0;0,1.018,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;-.8786,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;.1729,1.4872,0;.4922,.9302,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.6346,1.9624,0;1.2445,1.1699,0;1.3358,1.8711,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;

Duplicates DB04501

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04501.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04501.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04501.sdf

Formula	C₁₀H₁₈
MW	138.25
InChIKey	BEWYHVAWEKZDPP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	1
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	4.41
logP	3.2227
PSA	0
MR	45.436
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.3828
PM7_Total_Energy_ev	-1471.89489
PM7_Electronic_Energy_ev	-9596.40069
PM7_Dipole_Debye	0.24899
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.301
PM7_LUMO_Energy_ev	3.691
PM7_COSMO_Area_square_ang	181.25
PM7_COSMO_Volue_cubic_ang	203.58
PM7_Electron_Affinity_ev	-3.691
PM7_Ionization_Energy_ev	10.301
PM7_Energy_Gap_ev	13.992
PM7_Global_Hardness_ev	6.996
PM7_Global_Softness_ev	0.1429388221841052
PM7_Chemical_Potential_ev	-3.305
PM7_Electronigativity_ev	3.305
PM7_Back_Donation_Energy_ev	-1.749
PM7_Electrophilicity_ev	0.7806621640937679
OPENEYE_Name	1,7,7-trimethylnorbornane
SMILES	C1CC2(CCC1C2(C)C)C
Canonical_SMILES	CC1(C)[C@@H]2CC[C@@]1(C)CC2
InChI	1/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3
InChI_3D	1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3/t8-,10+
AuxInfo	1/0/N:9,10,8,1,2,3,4,5,7,6/E:(1,2)(4,5)(6,7)/rA:28nCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s5s6;s6;s7;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-1.7572,0,0;0,1.018,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;-.8786,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;.1729,1.4872,0;.4922,.9302,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.6346,1.9624,0;1.2445,1.1699,0;1.3358,1.8711,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;
Duplicates	DB04501
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04501.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04501.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04501.sdf