CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47900 (13861)

Formula C₁₂H₂₀

MW 164.29

InChIKey CWNOIUTVJRWADX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

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 4.9

logP 3.6128

PSA 0

MR 52.936

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.40741

PM7_Total_Energy_ev -1745.48082

PM7_Electronic_Energy_ev -12467.40854

PM7_Dipole_Debye 0.1435

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.101

PM7_LUMO_Energy_ev 3.853

PM7_COSMO_Area_square_ang 199.52

PM7_COSMO_Volue_cubic_ang 230.87

PM7_Electron_Affinity_ev -3.853

PM7_Ionization_Energy_ev 10.101

PM7_Energy_Gap_ev 13.954

PM7_Global_Hardness_ev 6.977

PM7_Global_Softness_ev 0.14332807797047442

PM7_Chemical_Potential_ev -3.124

PM7_Electronigativity_ev 3.124

PM7_Back_Donation_Energy_ev -1.74425

PM7_Electrophilicity_ev 0.6993963021355883

OPENEYE_Name 1,3-dimethyladamantane

SMILES C1C2CC3(CC1CC(C2)(C3)C)C

Canonical_SMILES C[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)C

InChI 1/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3

InChI_3D 1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3/t9-,10+,11-,12+

AuxInfo 1/0/N:11,12,1,2,4,3,5,6,7,8,9,10/E:(1,2)(4,5,6,7)(9,10)(11,12)/rA:32nCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s1s4s5;s2s4s6;s3s5s6;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;/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;3.718,.474,0;1.8206,3.2925,0;-.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;3.8844,.9455,0;3.5517,.0025,0;4.1895,.3076,0;1.3208,3.3055,0;2.3204,3.2795,0;1.8336,3.7923,0;

Duplicates ChEBI47900

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47900.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47900.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47900.sdf

Formula	C₁₂H₂₀
MW	164.29
InChIKey	CWNOIUTVJRWADX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
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	4.9
logP	3.6128
PSA	0
MR	52.936
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.40741
PM7_Total_Energy_ev	-1745.48082
PM7_Electronic_Energy_ev	-12467.40854
PM7_Dipole_Debye	0.1435
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.101
PM7_LUMO_Energy_ev	3.853
PM7_COSMO_Area_square_ang	199.52
PM7_COSMO_Volue_cubic_ang	230.87
PM7_Electron_Affinity_ev	-3.853
PM7_Ionization_Energy_ev	10.101
PM7_Energy_Gap_ev	13.954
PM7_Global_Hardness_ev	6.977
PM7_Global_Softness_ev	0.14332807797047442
PM7_Chemical_Potential_ev	-3.124
PM7_Electronigativity_ev	3.124
PM7_Back_Donation_Energy_ev	-1.74425
PM7_Electrophilicity_ev	0.6993963021355883
OPENEYE_Name	1,3-dimethyladamantane
SMILES	C1C2CC3(CC1CC(C2)(C3)C)C
Canonical_SMILES	C[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)C
InChI	1/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3
InChI_3D	1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3/t9-,10+,11-,12+
AuxInfo	1/0/N:11,12,1,2,4,3,5,6,7,8,9,10/E:(1,2)(4,5,6,7)(9,10)(11,12)/rA:32nCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s1s4s5;s2s4s6;s3s5s6;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;/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;3.718,.474,0;1.8206,3.2925,0;-.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;3.8844,.9455,0;3.5517,.0025,0;4.1895,.3076,0;1.3208,3.3055,0;2.3204,3.2795,0;1.8336,3.7923,0;
Duplicates	ChEBI47900
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47900.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47900.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47900.sdf