CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36611 (11902)

Formula C₁₀H₁₈

MW 138.25

InChIKey HINAOCRDJFBYGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 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 4.41

logP 3.2227

PSA 0

MR 45.436

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.1853

PM7_Total_Energy_ev -1471.97778

PM7_Electronic_Energy_ev -9493.61681

PM7_Dipole_Debye 0.14619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.495

PM7_LUMO_Energy_ev 3.689

PM7_COSMO_Area_square_ang 184.95

PM7_COSMO_Volue_cubic_ang 204.66

PM7_Electron_Affinity_ev -3.689

PM7_Ionization_Energy_ev 10.495

PM7_Energy_Gap_ev 14.184

PM7_Global_Hardness_ev 7.092

PM7_Global_Softness_ev 0.1410039481105471

PM7_Chemical_Potential_ev -3.403

PM7_Electronigativity_ev 3.403

PM7_Back_Donation_Energy_ev -1.773

PM7_Electrophilicity_ev 0.8164416948674563

OPENEYE_Name (1~{R},4~{S})-1,3,3-trimethylnorbornane

SMILES C1CC2(CC1C(C2)(C)C)C

Canonical_SMILES C[C@@]12CC[C@@H](C1)C(C2)(C)C

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

InChI_3D 1S/C10H18/c1-9(2)7-10(3)5-4-8(9)6-10/h8H,4-7H2,1-3H3/t8-,10+/m0/s1

AuxInfo 1/0/N:9,10,8,1,2,3,4,5,7,6/E:(1,2)/rA:28cCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s3s4;s4s5;s6;s7;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:0,1.018,0;;-.4473,.4988,0;-1.7572,0,0;-.8786,1.5322,0;-.8638,-.5038,0;-1.7572,1.018,0;-.8565,-1.5038,0;-3.48,.7107,0;-2.3622,2.6601,0;.1729,1.4872,0;.4922,.9302,0;.4923,.0875,0;.1724,-.4693,0;-.0511,.8038,0;-.0506,.1945,0;-1.925,-.471,0;-2.2499,.0852,0;-.8786,2.0322,0;-.3565,-1.5001,0;-1.3565,-1.5074,0;-.8529,-2.0038,0;-3.5678,1.203,0;-3.3922,.2185,0;-3.9722,.6229,0;-1.893,2.833,0;-2.8314,2.4872,0;-2.5351,3.1293,0;

Duplicates ChEBI36611

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36611.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36611.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36611.sdf

Formula	C₁₀H₁₈
MW	138.25
InChIKey	HINAOCRDJFBYGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	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	4.41
logP	3.2227
PSA	0
MR	45.436
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.1853
PM7_Total_Energy_ev	-1471.97778
PM7_Electronic_Energy_ev	-9493.61681
PM7_Dipole_Debye	0.14619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.495
PM7_LUMO_Energy_ev	3.689
PM7_COSMO_Area_square_ang	184.95
PM7_COSMO_Volue_cubic_ang	204.66
PM7_Electron_Affinity_ev	-3.689
PM7_Ionization_Energy_ev	10.495
PM7_Energy_Gap_ev	14.184
PM7_Global_Hardness_ev	7.092
PM7_Global_Softness_ev	0.1410039481105471
PM7_Chemical_Potential_ev	-3.403
PM7_Electronigativity_ev	3.403
PM7_Back_Donation_Energy_ev	-1.773
PM7_Electrophilicity_ev	0.8164416948674563
OPENEYE_Name	(1~{R},4~{S})-1,3,3-trimethylnorbornane
SMILES	C1CC2(CC1C(C2)(C)C)C
Canonical_SMILES	C[C@@]12CC[C@@H](C1)C(C2)(C)C
InChI	1/C10H18/c1-9(2)7-10(3)5-4-8(9)6-10/h8H,4-7H2,1-3H3
InChI_3D	1S/C10H18/c1-9(2)7-10(3)5-4-8(9)6-10/h8H,4-7H2,1-3H3/t8-,10+/m0/s1
AuxInfo	1/0/N:9,10,8,1,2,3,4,5,7,6/E:(1,2)/rA:28cCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s3s4;s4s5;s6;s7;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:0,1.018,0;;-.4473,.4988,0;-1.7572,0,0;-.8786,1.5322,0;-.8638,-.5038,0;-1.7572,1.018,0;-.8565,-1.5038,0;-3.48,.7107,0;-2.3622,2.6601,0;.1729,1.4872,0;.4922,.9302,0;.4923,.0875,0;.1724,-.4693,0;-.0511,.8038,0;-.0506,.1945,0;-1.925,-.471,0;-2.2499,.0852,0;-.8786,2.0322,0;-.3565,-1.5001,0;-1.3565,-1.5074,0;-.8529,-2.0038,0;-3.5678,1.203,0;-3.3922,.2185,0;-3.9722,.6229,0;-1.893,2.833,0;-2.8314,2.4872,0;-2.5351,3.1293,0;
Duplicates	ChEBI36611
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36611.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36611.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36611.sdf