CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186843_p0 (101329)

Formula C₁₂H₂₁NO

MW 195.3

InChIKey YANGLOGEEOBUMT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.3668

PSA 46.25

MR 56.8432

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.41509

PM7_Total_Energy_ev -2240.18681

PM7_Electronic_Energy_ev -16199.99555

PM7_Dipole_Debye 1.55652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev 2.855

PM7_COSMO_Area_square_ang 220.71

PM7_COSMO_Volue_cubic_ang 260.02

PM7_Electron_Affinity_ev -2.855

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 12.262

PM7_Global_Hardness_ev 6.131

PM7_Global_Softness_ev 0.1631055292774425

PM7_Chemical_Potential_ev -3.276

PM7_Electronigativity_ev 3.276

PM7_Back_Donation_Energy_ev -1.53275

PM7_Electrophilicity_ev 0.8752386233893329

OPENEYE_Name [(1~{S},3~{R},5~{S},7~{R})-3-amino-5-methyl-1-adamantyl]methanol

SMILES C1C2CC3(CC1(CC(C2)(C3)N)C)CO

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

InChI 1/C12H21NO/c1-10-2-9-3-11(5-10,8-14)7-12(13,4-9)6-10/h9,14H,2-8,13H2,1H3

InChI_3D 1S/C12H21NO/c1-10-2-9-3-11(5-10,8-14)7-12(13,4-9)6-10/h9,14H,2-8,13H2,1H3/t9-,10+,11+,12-/m1/s1

AuxInfo 1/0/N:11,1,2,3,4,5,6,12,7,8,9,10,13,14/rA:35cCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s1s4s5;s2s4s6;s3s5s6;s8;s9;s10;s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s11;s11;s11;s12;s12;s13;s13;s14;/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;-.782,1.5424,0;3.718,.474,0;1.8206,3.2925,0;4.6611,.1413,0;-.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;-.9646,1.077,0;-.5993,2.0079,0;-1.2474,1.7251,0;3.8844,.9455,0;3.5517,.0025,0;1.3942,3.5536,0;2.26,3.5311,0;5.0409,.4664,0;

Duplicates ChEBI186843_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186843_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186843_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186843_p0.sdf

Formula	C₁₂H₂₁NO
MW	195.3
InChIKey	YANGLOGEEOBUMT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.3668
PSA	46.25
MR	56.8432
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.41509
PM7_Total_Energy_ev	-2240.18681
PM7_Electronic_Energy_ev	-16199.99555
PM7_Dipole_Debye	1.55652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	2.855
PM7_COSMO_Area_square_ang	220.71
PM7_COSMO_Volue_cubic_ang	260.02
PM7_Electron_Affinity_ev	-2.855
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	12.262
PM7_Global_Hardness_ev	6.131
PM7_Global_Softness_ev	0.1631055292774425
PM7_Chemical_Potential_ev	-3.276
PM7_Electronigativity_ev	3.276
PM7_Back_Donation_Energy_ev	-1.53275
PM7_Electrophilicity_ev	0.8752386233893329
OPENEYE_Name	[(1~{S},3~{R},5~{S},7~{R})-3-amino-5-methyl-1-adamantyl]methanol
SMILES	C1C2CC3(CC1(CC(C2)(C3)N)C)CO
Canonical_SMILES	OC[C@@]12C[C@H]3C[C@](C1)(C)C[C@@](C2)(C3)N
InChI	1/C12H21NO/c1-10-2-9-3-11(5-10,8-14)7-12(13,4-9)6-10/h9,14H,2-8,13H2,1H3
InChI_3D	1S/C12H21NO/c1-10-2-9-3-11(5-10,8-14)7-12(13,4-9)6-10/h9,14H,2-8,13H2,1H3/t9-,10+,11+,12-/m1/s1
AuxInfo	1/0/N:11,1,2,3,4,5,6,12,7,8,9,10,13,14/rA:35cCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s1s4s5;s2s4s6;s3s5s6;s8;s9;s10;s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s11;s11;s11;s12;s12;s13;s13;s14;/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;-.782,1.5424,0;3.718,.474,0;1.8206,3.2925,0;4.6611,.1413,0;-.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;-.9646,1.077,0;-.5993,2.0079,0;-1.2474,1.7251,0;3.8844,.9455,0;3.5517,.0025,0;1.3942,3.5536,0;2.26,3.5311,0;5.0409,.4664,0;
Duplicates	ChEBI186843_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186843_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186843_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186843_p0.sdf