CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48581 (14052)

Formula C₁₀H₁₄O₂

MW 166.22

InChIKey TZBDEVBNMSLVKT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 1.1265

PSA 37.3

MR 45.2418

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.24555

PM7_Total_Energy_ev -2008.97669

PM7_Electronic_Energy_ev -12239.55154

PM7_Dipole_Debye 3.81928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.79

PM7_LUMO_Energy_ev 0.712

PM7_COSMO_Area_square_ang 181.59

PM7_COSMO_Volue_cubic_ang 202.34

PM7_Electron_Affinity_ev -0.712

PM7_Ionization_Energy_ev 9.79

PM7_Energy_Gap_ev 10.502

PM7_Global_Hardness_ev 5.251

PM7_Global_Softness_ev 0.19043991620643688

PM7_Chemical_Potential_ev -4.539

PM7_Electronigativity_ev 4.539

PM7_Back_Donation_Energy_ev -1.31275

PM7_Electrophilicity_ev 1.961771186440678

OPENEYE_Name (1~{R},3~{S})-5-hydroxyadamantan-2-one

SMILES C1(=O)C2CC3CC1CC(C2)(C3)O

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

InChI 1/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2

InChI_3D 1S/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2/t6-,7-,8+,10-

AuxInfo 1/0/N:2,3,6,4,5,9,7,8,1,10,11,12/E:(1,2)(4,5)(7,8)/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;;;s1s2s4;s1s3s5;s2s3s6;s4s5s6;d1;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;/rC:;-1.0593,-1.4236,0;-.218,.536,0;.9979,-1.5208,0;1.7235,.465,0;.7277,-.8619,0;.0035,-1.1263,0;.7353,.8692,0;-.2122,-.5204,0;1.7157,-.6169,0;-.9395,.3424,0;2.6587,-.9496,0;-1.0939,-1.9224,0;-1.5176,-1.2237,0;-.7147,.4783,0;-.33,1.0233,0;1.418,-1.792,0;.769,-1.9653,0;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;3.0386,-.6244,0;

Duplicates ChEBI48581

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48581.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48581.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48581.sdf

Formula	C₁₀H₁₄O₂
MW	166.22
InChIKey	TZBDEVBNMSLVKT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	1.1265
PSA	37.3
MR	45.2418
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.24555
PM7_Total_Energy_ev	-2008.97669
PM7_Electronic_Energy_ev	-12239.55154
PM7_Dipole_Debye	3.81928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.79
PM7_LUMO_Energy_ev	0.712
PM7_COSMO_Area_square_ang	181.59
PM7_COSMO_Volue_cubic_ang	202.34
PM7_Electron_Affinity_ev	-0.712
PM7_Ionization_Energy_ev	9.79
PM7_Energy_Gap_ev	10.502
PM7_Global_Hardness_ev	5.251
PM7_Global_Softness_ev	0.19043991620643688
PM7_Chemical_Potential_ev	-4.539
PM7_Electronigativity_ev	4.539
PM7_Back_Donation_Energy_ev	-1.31275
PM7_Electrophilicity_ev	1.961771186440678
OPENEYE_Name	(1~{R},3~{S})-5-hydroxyadamantan-2-one
SMILES	C1(=O)C2CC3CC1CC(C2)(C3)O
Canonical_SMILES	O=C1[C@@H]2C[C@@H]3C[C@H]1C[C@](C2)(C3)O
InChI	1/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2
InChI_3D	1S/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2/t6-,7-,8+,10-
AuxInfo	1/0/N:2,3,6,4,5,9,7,8,1,10,11,12/E:(1,2)(4,5)(7,8)/rA:26cCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;;;s1s2s4;s1s3s5;s2s3s6;s4s5s6;d1;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;/rC:;-1.0593,-1.4236,0;-.218,.536,0;.9979,-1.5208,0;1.7235,.465,0;.7277,-.8619,0;.0035,-1.1263,0;.7353,.8692,0;-.2122,-.5204,0;1.7157,-.6169,0;-.9395,.3424,0;2.6587,-.9496,0;-1.0939,-1.9224,0;-1.5176,-1.2237,0;-.7147,.4783,0;-.33,1.0233,0;1.418,-1.792,0;.769,-1.9653,0;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;3.0386,-.6244,0;
Duplicates	ChEBI48581
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48581.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48581.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48581.sdf