CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00478_s0_p0 (500)

Formula C₁₂H₂₁N

MW 179.3

InChIKey UBCHPRBFMUDMNC-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 1

Unbranched_Chain 1

Chiral_Centers 1

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 2.92

logP 3.2503

PSA 26.02

MR 55.9034

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.34208

PM7_Total_Energy_ev -1944.83368

PM7_Electronic_Energy_ev -14185.78712

PM7_Dipole_Debye 2.09991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.315

PM7_LUMO_Energy_ev 3.549

PM7_COSMO_Area_square_ang 208.94

PM7_COSMO_Volue_cubic_ang 242.87

PM7_Electron_Affinity_ev -3.549

PM7_Ionization_Energy_ev 9.315

PM7_Energy_Gap_ev 12.864

PM7_Global_Hardness_ev 6.432

PM7_Global_Softness_ev 0.15547263681592038

PM7_Chemical_Potential_ev -2.883

PM7_Electronigativity_ev 2.883

PM7_Back_Donation_Energy_ev -1.608

PM7_Electrophilicity_ev 0.6461201026119403

OPENEYE_Name (1~{R})-1-(1-adamantyl)ethanamine

SMILES C1C2CC3CC1CC(C2)(C3)C(C)N

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

InChI 1/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3

InChI_3D 1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3/t8-,9-,10+,11-,12-/m1/s1

AuxInfo 1/0/N:11,1,2,3,4,5,6,12,7,8,9,10,13/E:(2,3,4)(5,6,7)(9,10,11)/rA:34cCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s4;s1s3s5;s2s3s6;s4s5s6;;s10s11;s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;s12;s13;s13;/rC:;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.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;2.8398,4.0162,0;1.8401,4.0422,0;1.8661,5.0419,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.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;3.2465,.6403,0;2.8528,4.516,0;2.8268,3.5164,0;3.3396,4.0032,0;1.3403,4.0552,0;2.3055,5.2805,0;1.4397,5.303,0;

Duplicates DB00478_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00478_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00478_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00478_s0_p0.sdf

Formula	C₁₂H₂₁N
MW	179.3
InChIKey	UBCHPRBFMUDMNC-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	1
Unbranched_Chain	1
Chiral_Centers	1
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	2.92
logP	3.2503
PSA	26.02
MR	55.9034
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.34208
PM7_Total_Energy_ev	-1944.83368
PM7_Electronic_Energy_ev	-14185.78712
PM7_Dipole_Debye	2.09991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.315
PM7_LUMO_Energy_ev	3.549
PM7_COSMO_Area_square_ang	208.94
PM7_COSMO_Volue_cubic_ang	242.87
PM7_Electron_Affinity_ev	-3.549
PM7_Ionization_Energy_ev	9.315
PM7_Energy_Gap_ev	12.864
PM7_Global_Hardness_ev	6.432
PM7_Global_Softness_ev	0.15547263681592038
PM7_Chemical_Potential_ev	-2.883
PM7_Electronigativity_ev	2.883
PM7_Back_Donation_Energy_ev	-1.608
PM7_Electrophilicity_ev	0.6461201026119403
OPENEYE_Name	(1~{R})-1-(1-adamantyl)ethanamine
SMILES	C1C2CC3CC1CC(C2)(C3)C(C)N
Canonical_SMILES	C[C@H]([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)N
InChI	1/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3
InChI_3D	1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3/t8-,9-,10+,11-,12-/m1/s1
AuxInfo	1/0/N:11,1,2,3,4,5,6,12,7,8,9,10,13/E:(2,3,4)(5,6,7)(9,10,11)/rA:34cCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s4;s1s3s5;s2s3s6;s4s5s6;;s10s11;s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;s12;s13;s13;/rC:;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.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;2.8398,4.0162,0;1.8401,4.0422,0;1.8661,5.0419,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.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;3.2465,.6403,0;2.8528,4.516,0;2.8268,3.5164,0;3.3396,4.0032,0;1.3403,4.0552,0;2.3055,5.2805,0;1.4397,5.303,0;
Duplicates	DB00478_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00478_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00478_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00478_s0_p0.sdf