CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00478_s0_p7 (501)

Formula C₁₂H₂₂N

MW 180.31

InChIKey UBCHPRBFMUDMNC-KVTQQENUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 1.8332

PSA 27.64

MR 57.1611

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.95067

PM7_Total_Energy_ev -1951.9396

PM7_Electronic_Energy_ev -14482.58511

PM7_Dipole_Debye 11.71675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.502

PM7_LUMO_Energy_ev -3.491

PM7_COSMO_Area_square_ang 210.81

PM7_COSMO_Volue_cubic_ang 244.93

PM7_Electron_Affinity_ev 3.491

PM7_Ionization_Energy_ev 13.502

PM7_Energy_Gap_ev 10.011

PM7_Global_Hardness_ev 5.0055

PM7_Global_Softness_ev 0.1997802417340925

PM7_Chemical_Potential_ev -8.4965

PM7_Electronigativity_ev 8.4965

PM7_Back_Donation_Energy_ev -1.251375

PM7_Electrophilicity_ev 7.211118994106483

OPENEYE_Name [(1~{R})-1-(1-adamantyl)ethyl]ammonium

SMILES C1C2CC3CC1CC(C2)(C3)C(C)[NH3+]

Canonical_SMILES C[C@H]([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)[NH3+]

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/p+1/fC12H22N/h13H/q+1

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/p+1/t8-,9-,10+,11-,12-/m1/s1

AuxInfo 1/1/N:11,1,2,3,4,5,6,12,7,8,9,10,13/E:(2,3,4)(5,6,7)(9,10,11)/F:m/E:m/rA:35cCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/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;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;1.8661,5.0419,0;1.8401,4.0422,0;.8404,4.0682,0;-.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;1.3663,5.0549,0;2.3659,5.0289,0;1.8791,5.5417,0;2.3399,4.0292,0;.8274,3.5684,0;.8534,4.568,0;.3406,4.0812,0;

Duplicates DB00478_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00478_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00478_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00478_s0_p7.sdf

Formula	C₁₂H₂₂N
MW	180.31
InChIKey	UBCHPRBFMUDMNC-KVTQQENUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	1.8332
PSA	27.64
MR	57.1611
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.95067
PM7_Total_Energy_ev	-1951.9396
PM7_Electronic_Energy_ev	-14482.58511
PM7_Dipole_Debye	11.71675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.502
PM7_LUMO_Energy_ev	-3.491
PM7_COSMO_Area_square_ang	210.81
PM7_COSMO_Volue_cubic_ang	244.93
PM7_Electron_Affinity_ev	3.491
PM7_Ionization_Energy_ev	13.502
PM7_Energy_Gap_ev	10.011
PM7_Global_Hardness_ev	5.0055
PM7_Global_Softness_ev	0.1997802417340925
PM7_Chemical_Potential_ev	-8.4965
PM7_Electronigativity_ev	8.4965
PM7_Back_Donation_Energy_ev	-1.251375
PM7_Electrophilicity_ev	7.211118994106483
OPENEYE_Name	[(1~{R})-1-(1-adamantyl)ethyl]ammonium
SMILES	C1C2CC3CC1CC(C2)(C3)C(C)[NH3+]
Canonical_SMILES	C[C@H]([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)[NH3+]
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/p+1/fC12H22N/h13H/q+1
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/p+1/t8-,9-,10+,11-,12-/m1/s1
AuxInfo	1/1/N:11,1,2,3,4,5,6,12,7,8,9,10,13/E:(2,3,4)(5,6,7)(9,10,11)/F:m/E:m/rA:35cCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/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;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;1.8661,5.0419,0;1.8401,4.0422,0;.8404,4.0682,0;-.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;1.3663,5.0549,0;2.3659,5.0289,0;1.8791,5.5417,0;2.3399,4.0292,0;.8274,3.5684,0;.8534,4.568,0;.3406,4.0812,0;
Duplicates	DB00478_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00478_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00478_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00478_s0_p7.sdf