CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02125 (2383)

Formula C₁₀H₁₄O

MW 150.22

InChIKey IYKFYARMMIESOX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.0116

PSA 17.07

MR 44.042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.57852

PM7_Total_Energy_ev -1713.54866

PM7_Electronic_Energy_ev -10422.46555

PM7_Dipole_Debye 3.69544

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.616

PM7_LUMO_Energy_ev 0.91

PM7_COSMO_Area_square_ang 172.19

PM7_COSMO_Volue_cubic_ang 187.66

PM7_Electron_Affinity_ev -0.91

PM7_Ionization_Energy_ev 9.616

PM7_Energy_Gap_ev 10.526

PM7_Global_Hardness_ev 5.263

PM7_Global_Softness_ev 0.19000570017100513

PM7_Chemical_Potential_ev -4.353

PM7_Electronigativity_ev 4.353

PM7_Back_Donation_Energy_ev -1.31575

PM7_Electrophilicity_ev 1.8001718601558048

OPENEYE_Name adamantan-2-one

SMILES C1(=O)C2CC3CC1CC(C2)C3

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

InChI 1/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2

InChI_3D 1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2/t6-,7+,8-,9+

AuxInfo 1/0/N:6,2,4,3,5,9,10,7,8,1,11/E:(2,3,4,5)(6,7)(8,9)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s1s4s5;s2s4s6;s3s5s6;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;-1.0593,-1.4236,0;.9979,-1.5208,0;-.218,.536,0;1.7235,.465,0;.7277,-.8619,0;.0035,-1.1263,0;.7353,.8692,0;-.2122,-.5204,0;1.7157,-.6169,0;-.9395,.3424,0;-1.0939,-1.9224,0;-1.5176,-1.2237,0;1.418,-1.792,0;.769,-1.9653,0;-.7147,.4783,0;-.33,1.0233,0;1.8526,.948,0;2.219,.3981,0;.9973,-1.283,0;.4153,-1.2523,0;-.0227,-1.6256,0;.7483,1.369,0;-.6776,-.3378,0;2.1872,-.7833,0;

Duplicates DB02125

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02125.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02125.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02125.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	IYKFYARMMIESOX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.0116
PSA	17.07
MR	44.042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.57852
PM7_Total_Energy_ev	-1713.54866
PM7_Electronic_Energy_ev	-10422.46555
PM7_Dipole_Debye	3.69544
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.616
PM7_LUMO_Energy_ev	0.91
PM7_COSMO_Area_square_ang	172.19
PM7_COSMO_Volue_cubic_ang	187.66
PM7_Electron_Affinity_ev	-0.91
PM7_Ionization_Energy_ev	9.616
PM7_Energy_Gap_ev	10.526
PM7_Global_Hardness_ev	5.263
PM7_Global_Softness_ev	0.19000570017100513
PM7_Chemical_Potential_ev	-4.353
PM7_Electronigativity_ev	4.353
PM7_Back_Donation_Energy_ev	-1.31575
PM7_Electrophilicity_ev	1.8001718601558048
OPENEYE_Name	adamantan-2-one
SMILES	C1(=O)C2CC3CC1CC(C2)C3
Canonical_SMILES	O=C1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
InChI	1/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2
InChI_3D	1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2/t6-,7+,8-,9+
AuxInfo	1/0/N:6,2,4,3,5,9,10,7,8,1,11/E:(2,3,4,5)(6,7)(8,9)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s1s4s5;s2s4s6;s3s5s6;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;-1.0593,-1.4236,0;.9979,-1.5208,0;-.218,.536,0;1.7235,.465,0;.7277,-.8619,0;.0035,-1.1263,0;.7353,.8692,0;-.2122,-.5204,0;1.7157,-.6169,0;-.9395,.3424,0;-1.0939,-1.9224,0;-1.5176,-1.2237,0;1.418,-1.792,0;.769,-1.9653,0;-.7147,.4783,0;-.33,1.0233,0;1.8526,.948,0;2.219,.3981,0;.9973,-1.283,0;.4153,-1.2523,0;-.0227,-1.6256,0;.7483,1.369,0;-.6776,-.3378,0;2.1872,-.7833,0;
Duplicates	DB02125
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02125.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02125.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02125.sdf