CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03627 (3908)

Formula C₁₀H₁₆

MW 136.24

InChIKey ORILYTVJVMAKLC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 0

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 3.66

logP 2.8326

PSA 0

MR 43.842

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.02029

PM7_Total_Energy_ev -1445.37473

PM7_Electronic_Energy_ev -9255.3331

PM7_Dipole_Debye 0.00033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.249

PM7_LUMO_Energy_ev 4.056

PM7_COSMO_Area_square_ang 167.66

PM7_COSMO_Volue_cubic_ang 183.03

PM7_Electron_Affinity_ev -4.056

PM7_Ionization_Energy_ev 10.249

PM7_Energy_Gap_ev 14.305

PM7_Global_Hardness_ev 7.1525

PM7_Global_Softness_ev 0.1398112548060119

PM7_Chemical_Potential_ev -3.0965

PM7_Electronigativity_ev 3.0965

PM7_Back_Donation_Energy_ev -1.788125

PM7_Electrophilicity_ev 0.6702769835721776

OPENEYE_Name adamantane

SMILES C1C2CC3CC1CC(C2)C3

Canonical_SMILES C1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3

InChI 1/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2

InChI_3D 1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4,5,6)(7,8,9,10)/rA:26nCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s1s4s5;s2s4s6;s3s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;2.0572,-.0972,0;1.0593,1.4236,0;1.787,.5617,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;.5804,1.2798,0;.7852,1.8418,0;2.0566,.1406,0;1.4746,.1713,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;1.8076,2.7926,0;

Duplicates DB03627

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03627.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03627.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03627.sdf

Formula	C₁₀H₁₆
MW	136.24
InChIKey	ORILYTVJVMAKLC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	0
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	3.66
logP	2.8326
PSA	0
MR	43.842
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.02029
PM7_Total_Energy_ev	-1445.37473
PM7_Electronic_Energy_ev	-9255.3331
PM7_Dipole_Debye	0.00033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.249
PM7_LUMO_Energy_ev	4.056
PM7_COSMO_Area_square_ang	167.66
PM7_COSMO_Volue_cubic_ang	183.03
PM7_Electron_Affinity_ev	-4.056
PM7_Ionization_Energy_ev	10.249
PM7_Energy_Gap_ev	14.305
PM7_Global_Hardness_ev	7.1525
PM7_Global_Softness_ev	0.1398112548060119
PM7_Chemical_Potential_ev	-3.0965
PM7_Electronigativity_ev	3.0965
PM7_Back_Donation_Energy_ev	-1.788125
PM7_Electrophilicity_ev	0.6702769835721776
OPENEYE_Name	adamantane
SMILES	C1C2CC3CC1CC(C2)C3
Canonical_SMILES	C1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
InChI	1/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2
InChI_3D	1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4,5,6)(7,8,9,10)/rA:26nCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s1s4s5;s2s4s6;s3s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;2.0572,-.0972,0;1.0593,1.4236,0;1.787,.5617,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;.5804,1.2798,0;.7852,1.8418,0;2.0566,.1406,0;1.4746,.1713,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;1.8076,2.7926,0;
Duplicates	DB03627
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03627.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03627.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03627.sdf