CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01043_p0 (1221)

Formula C₁₂H₂₁N

MW 179.3

InChIKey BUGYDGFZZOZRHP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.3944

PSA 26.02

MR 55.6814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.93669

PM7_Total_Energy_ev -1945.15497

PM7_Electronic_Energy_ev -14293.20743

PM7_Dipole_Debye 2.05286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev 3.481

PM7_COSMO_Area_square_ang 212.04

PM7_COSMO_Volue_cubic_ang 248.93

PM7_Electron_Affinity_ev -3.481

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 12.816

PM7_Global_Hardness_ev 6.408

PM7_Global_Softness_ev 0.1560549313358302

PM7_Chemical_Potential_ev -2.927

PM7_Electronigativity_ev 2.927

PM7_Back_Donation_Energy_ev -1.602

PM7_Electrophilicity_ev 0.6684869694132335

OPENEYE_Name (3~{R},5~{S})-3,5-dimethyladamantan-1-amine

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

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

InChI 1/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3

InChI_3D 1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3/t9-,10+,11-,12-

AuxInfo 1/0/N:11,12,1,2,3,4,5,6,7,8,9,10,13/E:(1,2)(3,4)(7,8)(10,11)/rA:34cCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s1s4s5;s2s4s6;s3s5s6;s8;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;/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;-.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;4.1895,.3076,0;1.3942,3.5536,0;2.26,3.5311,0;

Duplicates DB01043_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01043_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01043_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01043_p0.sdf

Formula	C₁₂H₂₁N
MW	179.3
InChIKey	BUGYDGFZZOZRHP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.3944
PSA	26.02
MR	55.6814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.93669
PM7_Total_Energy_ev	-1945.15497
PM7_Electronic_Energy_ev	-14293.20743
PM7_Dipole_Debye	2.05286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	3.481
PM7_COSMO_Area_square_ang	212.04
PM7_COSMO_Volue_cubic_ang	248.93
PM7_Electron_Affinity_ev	-3.481
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	12.816
PM7_Global_Hardness_ev	6.408
PM7_Global_Softness_ev	0.1560549313358302
PM7_Chemical_Potential_ev	-2.927
PM7_Electronigativity_ev	2.927
PM7_Back_Donation_Energy_ev	-1.602
PM7_Electrophilicity_ev	0.6684869694132335
OPENEYE_Name	(3~{R},5~{S})-3,5-dimethyladamantan-1-amine
SMILES	C1C2CC3(CC1(CC(C2)(C3)N)C)C
Canonical_SMILES	C[C@]12C[C@@H]3C[C@@](C1)(C)C[C@](C2)(C3)N
InChI	1/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
InChI_3D	1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3/t9-,10+,11-,12-
AuxInfo	1/0/N:11,12,1,2,3,4,5,6,7,8,9,10,13/E:(1,2)(3,4)(7,8)(10,11)/rA:34cCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s1s4s5;s2s4s6;s3s5s6;s8;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;/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;-.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;4.1895,.3076,0;1.3942,3.5536,0;2.26,3.5311,0;
Duplicates	DB01043_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01043_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01043_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01043_p0.sdf