CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14064_s0_p7 (11789)

Formula C₂₃H₃₁N₂

MW 335.51

InChIKey DWAWDSVKAUWFHC-UCEBEMDDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.84

logP 3.64158

PSA 28.23

MR 107.751

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.07283

PM7_Total_Energy_ev -3609.09661

PM7_Electronic_Energy_ev -32177.38182

PM7_Dipole_Debye 6.61772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.252

PM7_LUMO_Energy_ev -3.426

PM7_COSMO_Area_square_ang 381.39

PM7_COSMO_Volue_cubic_ang 473.44

PM7_Electron_Affinity_ev 3.426

PM7_Ionization_Energy_ev 12.252

PM7_Energy_Gap_ev 8.826

PM7_Global_Hardness_ev 4.413

PM7_Global_Softness_ev 0.22660321776569228

PM7_Chemical_Potential_ev -7.839

PM7_Electronigativity_ev 7.839

PM7_Back_Donation_Energy_ev -1.10325

PM7_Electrophilicity_ev 6.962374915023793

OPENEYE_Name (~{S})-[(4~{S})-4-cyano-5-methyl-4-phenyl-hexyl]-methyl-(2-phenylethyl)ammonium

SMILES C(#N)C(c1ccccc1)(CCC[NH+](C)CCc2ccccc2)C(C)C

Canonical_SMILES N#C[C@](c1ccccc1)(C(C)C)CCC[N@@H+](CCc1ccccc1)C

InChI 1/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/p+1/fC23H31N2/h25H/q+1

InChI_3D 1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/p+1/t23-/m0/s1

AuxInfo 1/1/N:14,15,16,2,3,4,5,6,7,18,8,9,10,11,17,19,21,20,1,22,12,13,23,24,25/E:(1,2)(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;s4;d5;s6;d7;d8s9;d10s11;;;;s12;;s18;s17;s18;s14s15;s1s13s19s22;t1;s16s20s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;/rC:6,4.0104,0;;6,-.75,0;-.8675,.4975,0;.8675,.4975,0;6.8675,-.2525,0;5.1325,-.2525,0;-.8675,1.5027,0;.8675,1.5027,0;6.8675,.7527,0;5.1325,.7527,0;0,2.0104,0;6,1.2604,0;7,4.0104,0;8,3.0104,0;2,4.0104,0;0,3.0104,0;4,3.0104,0;5,3.0104,0;1,3.0104,0;3,3.0104,0;7,3.0104,0;6,3.0104,0;6,5.0104,0;2,3.0104,0;0,-.5,0;6,-1.25,0;-1.3001,.2469,0;1.3001,.2469,0;7.3001,-.5031,0;4.6998,-.5031,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.3012,1.0014,0;4.6988,1.0014,0;6.5,4.0104,0;7.5,4.0104,0;7,4.5104,0;8,3.5104,0;8,2.5104,0;8.5,3.0104,0;1.5,4.0104,0;2.5,4.0104,0;2,4.5104,0;0,3.5104,0;-.5,3.0104,0;4,3.5104,0;4,2.5104,0;5,2.5104,0;5,3.5104,0;1,3.5104,0;1,2.5104,0;3,3.5104,0;3,2.5104,0;7,2.5104,0;2,2.5104,0;

Duplicates DB14064_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14064_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14064_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14064_s0_p7.sdf

Formula	C₂₃H₃₁N₂
MW	335.51
InChIKey	DWAWDSVKAUWFHC-UCEBEMDDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.84
logP	3.64158
PSA	28.23
MR	107.751
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.07283
PM7_Total_Energy_ev	-3609.09661
PM7_Electronic_Energy_ev	-32177.38182
PM7_Dipole_Debye	6.61772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.252
PM7_LUMO_Energy_ev	-3.426
PM7_COSMO_Area_square_ang	381.39
PM7_COSMO_Volue_cubic_ang	473.44
PM7_Electron_Affinity_ev	3.426
PM7_Ionization_Energy_ev	12.252
PM7_Energy_Gap_ev	8.826
PM7_Global_Hardness_ev	4.413
PM7_Global_Softness_ev	0.22660321776569228
PM7_Chemical_Potential_ev	-7.839
PM7_Electronigativity_ev	7.839
PM7_Back_Donation_Energy_ev	-1.10325
PM7_Electrophilicity_ev	6.962374915023793
OPENEYE_Name	(~{S})-[(4~{S})-4-cyano-5-methyl-4-phenyl-hexyl]-methyl-(2-phenylethyl)ammonium
SMILES	C(#N)C(c1ccccc1)(CCC[NH+](C)CCc2ccccc2)C(C)C
Canonical_SMILES	N#C[C@](c1ccccc1)(C(C)C)CCC[N@@H+](CCc1ccccc1)C
InChI	1/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/p+1/fC23H31N2/h25H/q+1
InChI_3D	1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/p+1/t23-/m0/s1
AuxInfo	1/1/N:14,15,16,2,3,4,5,6,7,18,8,9,10,11,17,19,21,20,1,22,12,13,23,24,25/E:(1,2)(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;s4;d5;s6;d7;d8s9;d10s11;;;;s12;;s18;s17;s18;s14s15;s1s13s19s22;t1;s16s20s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;/rC:6,4.0104,0;;6,-.75,0;-.8675,.4975,0;.8675,.4975,0;6.8675,-.2525,0;5.1325,-.2525,0;-.8675,1.5027,0;.8675,1.5027,0;6.8675,.7527,0;5.1325,.7527,0;0,2.0104,0;6,1.2604,0;7,4.0104,0;8,3.0104,0;2,4.0104,0;0,3.0104,0;4,3.0104,0;5,3.0104,0;1,3.0104,0;3,3.0104,0;7,3.0104,0;6,3.0104,0;6,5.0104,0;2,3.0104,0;0,-.5,0;6,-1.25,0;-1.3001,.2469,0;1.3001,.2469,0;7.3001,-.5031,0;4.6998,-.5031,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.3012,1.0014,0;4.6988,1.0014,0;6.5,4.0104,0;7.5,4.0104,0;7,4.5104,0;8,3.5104,0;8,2.5104,0;8.5,3.0104,0;1.5,4.0104,0;2.5,4.0104,0;2,4.5104,0;0,3.5104,0;-.5,3.0104,0;4,3.5104,0;4,2.5104,0;5,2.5104,0;5,3.5104,0;1,3.5104,0;1,2.5104,0;3,3.5104,0;3,2.5104,0;7,2.5104,0;2,2.5104,0;
Duplicates	DB14064_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14064_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14064_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14064_s0_p7.sdf