CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01043_p7 (1222)

Formula C₁₂H₂₂N

MW 180.31

InChIKey BUGYDGFZZOZRHP-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 0

Unbranched_Chain 1

Chiral_Centers 2

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 3.12

logP 1.9773

PSA 27.64

MR 56.9391

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.04553

PM7_Total_Energy_ev -1952.36024

PM7_Electronic_Energy_ev -14602.18765

PM7_Dipole_Debye 10.14455

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.889

PM7_LUMO_Energy_ev -3.319

PM7_COSMO_Area_square_ang 213.84

PM7_COSMO_Volue_cubic_ang 251.31

PM7_Electron_Affinity_ev 3.319

PM7_Ionization_Energy_ev 13.889

PM7_Energy_Gap_ev 10.57

PM7_Global_Hardness_ev 5.285

PM7_Global_Softness_ev 0.1892147587511826

PM7_Chemical_Potential_ev -8.604

PM7_Electronigativity_ev 8.604

PM7_Back_Donation_Energy_ev -1.32125

PM7_Electrophilicity_ev 7.003672280037843

OPENEYE_Name [(3~{R},5~{S})-3,5-dimethyl-1-adamantyl]ammonium

SMILES C1C2CC3(CC1(CC(C2)(C3)[NH3+])C)C

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

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

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/p+1/t9-,10+,11-,12-

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,13/E:(1,2)(3,4)(7,8)(10,11)/F:m/E:m/rA:35cCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/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;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;1.3208,3.3055,0;2.3204,3.2795,0;1.8336,3.7923,0;

Duplicates DB01043_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01043_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01043_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01043_p7.sdf

Formula	C₁₂H₂₂N
MW	180.31
InChIKey	BUGYDGFZZOZRHP-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	0
Unbranched_Chain	1
Chiral_Centers	2
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	3.12
logP	1.9773
PSA	27.64
MR	56.9391
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.04553
PM7_Total_Energy_ev	-1952.36024
PM7_Electronic_Energy_ev	-14602.18765
PM7_Dipole_Debye	10.14455
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.889
PM7_LUMO_Energy_ev	-3.319
PM7_COSMO_Area_square_ang	213.84
PM7_COSMO_Volue_cubic_ang	251.31
PM7_Electron_Affinity_ev	3.319
PM7_Ionization_Energy_ev	13.889
PM7_Energy_Gap_ev	10.57
PM7_Global_Hardness_ev	5.285
PM7_Global_Softness_ev	0.1892147587511826
PM7_Chemical_Potential_ev	-8.604
PM7_Electronigativity_ev	8.604
PM7_Back_Donation_Energy_ev	-1.32125
PM7_Electrophilicity_ev	7.003672280037843
OPENEYE_Name	[(3~{R},5~{S})-3,5-dimethyl-1-adamantyl]ammonium
SMILES	C1C2CC3(CC1(CC(C2)(C3)[NH3+])C)C
Canonical_SMILES	C[C@]12C[C@@H]3C[C@@](C1)(C)C[C@](C2)(C3)[NH3+]
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/p+1/fC12H22N/h13H/q+1
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/p+1/t9-,10+,11-,12-
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,13/E:(1,2)(3,4)(7,8)(10,11)/F:m/E:m/rA:35cCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/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;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;1.3208,3.3055,0;2.3204,3.2795,0;1.8336,3.7923,0;
Duplicates	DB01043_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01043_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01043_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01043_p7.sdf