CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48583 (14053)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey AUKWRHADVIQZRJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 0.9183

PSA 40.46

MR 46.2036

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.3641

PM7_Total_Energy_ev -2036.09951

PM7_Electronic_Energy_ev -12882.88143

PM7_Dipole_Debye 2.58198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.057

PM7_LUMO_Energy_ev 2.717

PM7_COSMO_Area_square_ang 184.29

PM7_COSMO_Volue_cubic_ang 207.86

PM7_Electron_Affinity_ev -2.717

PM7_Ionization_Energy_ev 10.057

PM7_Energy_Gap_ev 12.774

PM7_Global_Hardness_ev 6.387

PM7_Global_Softness_ev 0.1565680288085173

PM7_Chemical_Potential_ev -3.67

PM7_Electronigativity_ev 3.67

PM7_Back_Donation_Energy_ev -1.59675

PM7_Electrophilicity_ev 1.0543995616095194

OPENEYE_Name (3~{S},5~{R})-adamantane-1,4-diol

SMILES C1C2CC3CC(C2)(CC1C3O)O

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

InChI 1/C10H16O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-9,11-12H,1-5H2

InChI_3D 1S/C10H16O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-9,11-12H,1-5H2/t6-,7-,8+,9+,10-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(4,5)(7,8)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;;s1s2s3;s1s4;s2s5;s7s8;s3s4s5;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s11;s12;/rC:2.0572,-.0972,0;1.0593,1.4236,0;;1.787,.5617,0;.8413,1.9596,0;1.0628,.2973,0;2.775,.8067,0;1.7946,2.2928,0;2.7828,1.8886,0;.8471,.9032,0;3.0411,2.8547,0;-.782,1.5424,0;2.4773,-.3684,0;1.8283,-.5417,0;.5804,1.2798,0;.7852,1.8418,0;-.0346,-.4988,0;-.4583,.1999,0;2.0566,.1406,0;1.4746,.1713,0;.3446,1.9019,0;.7293,2.4469,0;1.0366,-.202,0;3.2465,.6403,0;1.8076,2.7926,0;3.2783,1.8217,0;3.524,2.9843,0;-1.1729,1.2307,0;

Duplicates ChEBI48583

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48583.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48583.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48583.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	AUKWRHADVIQZRJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	0.9183
PSA	40.46
MR	46.2036
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.3641
PM7_Total_Energy_ev	-2036.09951
PM7_Electronic_Energy_ev	-12882.88143
PM7_Dipole_Debye	2.58198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.057
PM7_LUMO_Energy_ev	2.717
PM7_COSMO_Area_square_ang	184.29
PM7_COSMO_Volue_cubic_ang	207.86
PM7_Electron_Affinity_ev	-2.717
PM7_Ionization_Energy_ev	10.057
PM7_Energy_Gap_ev	12.774
PM7_Global_Hardness_ev	6.387
PM7_Global_Softness_ev	0.1565680288085173
PM7_Chemical_Potential_ev	-3.67
PM7_Electronigativity_ev	3.67
PM7_Back_Donation_Energy_ev	-1.59675
PM7_Electrophilicity_ev	1.0543995616095194
OPENEYE_Name	(3~{S},5~{R})-adamantane-1,4-diol
SMILES	C1C2CC3CC(C2)(CC1C3O)O
Canonical_SMILES	O[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](C2)(C3)O
InChI	1/C10H16O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-9,11-12H,1-5H2
InChI_3D	1S/C10H16O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-9,11-12H,1-5H2/t6-,7-,8+,9+,10-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(4,5)(7,8)/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;;s1s2s3;s1s4;s2s5;s7s8;s3s4s5;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s11;s12;/rC:2.0572,-.0972,0;1.0593,1.4236,0;;1.787,.5617,0;.8413,1.9596,0;1.0628,.2973,0;2.775,.8067,0;1.7946,2.2928,0;2.7828,1.8886,0;.8471,.9032,0;3.0411,2.8547,0;-.782,1.5424,0;2.4773,-.3684,0;1.8283,-.5417,0;.5804,1.2798,0;.7852,1.8418,0;-.0346,-.4988,0;-.4583,.1999,0;2.0566,.1406,0;1.4746,.1713,0;.3446,1.9019,0;.7293,2.4469,0;1.0366,-.202,0;3.2465,.6403,0;1.8076,2.7926,0;3.2783,1.8217,0;3.524,2.9843,0;-1.1729,1.2307,0;
Duplicates	ChEBI48583
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48583.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48583.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48583.sdf