CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01620_s0_p7 (1851)

Formula C₁₆H₂₁N₂

MW 241.36

InChIKey IJHNSHDBIRRJRN-XPVZFDILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 3.18

logP 1.7481

PSA 17.33

MR 77.0717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.06539

PM7_Total_Energy_ev -2614.2651

PM7_Electronic_Energy_ev -19286.14441

PM7_Dipole_Debye 13.16058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.034

PM7_LUMO_Energy_ev -3.7

PM7_COSMO_Area_square_ang 292.74

PM7_COSMO_Volue_cubic_ang 330.63

PM7_Electron_Affinity_ev 3.7

PM7_Ionization_Energy_ev 12.034

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -7.867

PM7_Electronigativity_ev 7.867

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 7.426168586513079

OPENEYE_Name dimethyl-[(3~{S})-3-phenyl-3-(2-pyridyl)propyl]ammonium

SMILES c1ccc(cc1)C(c2ccccn2)CC[NH+](C)C

Canonical_SMILES C[NH+](CC[C@H](c1ccccn1)c1ccccc1)C

InChI 1/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3/p+1/fC16H21N2/h18H/q+1

InChI_3D 1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:12,13,1,2,3,4,5,6,7,8,14,9,15,10,16,11,17,18/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;s14;s10s11s14;d9s11;s12s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;/rC:4.9971,3.8707,0;4.134,4.3758,0;4.9971,2.8707,0;;-.8675,.4975,0;3.262,3.8758,0;4.1251,2.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;.8675,1.5027,0;1.1102,5.1001,0;-.2548,5.4701,0;1.2376,2.8676,0;.7401,3.7351,0;1.735,2.0001,0;0,2.0104,0;.2427,4.6026,0;5.4309,4.1194,0;4.1362,4.8758,0;5.4297,2.62,0;0,-.5,0;-1.3001,.2469,0;2.8305,4.1283,0;4.1251,1.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;.8614,5.5338,0;1.3589,4.6663,0;1.5439,5.3488,0;.179,5.7189,0;-.5035,5.9039,0;-.6885,5.2214,0;.8038,2.6189,0;1.6713,3.1164,0;1.1739,3.9839,0;.3064,3.4864,0;1.9837,1.5664,0;-.1911,4.3539,0;

Duplicates DB01620_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01620_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01620_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01620_s0_p7.sdf

Formula	C₁₆H₂₁N₂
MW	241.36
InChIKey	IJHNSHDBIRRJRN-XPVZFDILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	3.18
logP	1.7481
PSA	17.33
MR	77.0717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.06539
PM7_Total_Energy_ev	-2614.2651
PM7_Electronic_Energy_ev	-19286.14441
PM7_Dipole_Debye	13.16058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.034
PM7_LUMO_Energy_ev	-3.7
PM7_COSMO_Area_square_ang	292.74
PM7_COSMO_Volue_cubic_ang	330.63
PM7_Electron_Affinity_ev	3.7
PM7_Ionization_Energy_ev	12.034
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-7.867
PM7_Electronigativity_ev	7.867
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	7.426168586513079
OPENEYE_Name	dimethyl-[(3~{S})-3-phenyl-3-(2-pyridyl)propyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccn2)CC[NH+](C)C
Canonical_SMILES	C[NH+](CC[C@H](c1ccccn1)c1ccccc1)C
InChI	1/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3/p+1/fC16H21N2/h18H/q+1
InChI_3D	1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:12,13,1,2,3,4,5,6,7,8,14,9,15,10,16,11,17,18/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;s14;s10s11s14;d9s11;s12s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;/rC:4.9971,3.8707,0;4.134,4.3758,0;4.9971,2.8707,0;;-.8675,.4975,0;3.262,3.8758,0;4.1251,2.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;.8675,1.5027,0;1.1102,5.1001,0;-.2548,5.4701,0;1.2376,2.8676,0;.7401,3.7351,0;1.735,2.0001,0;0,2.0104,0;.2427,4.6026,0;5.4309,4.1194,0;4.1362,4.8758,0;5.4297,2.62,0;0,-.5,0;-1.3001,.2469,0;2.8305,4.1283,0;4.1251,1.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;.8614,5.5338,0;1.3589,4.6663,0;1.5439,5.3488,0;.179,5.7189,0;-.5035,5.9039,0;-.6885,5.2214,0;.8038,2.6189,0;1.6713,3.1164,0;1.1739,3.9839,0;.3064,3.4864,0;1.9837,1.5664,0;-.1911,4.3539,0;
Duplicates	DB01620_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01620_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01620_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01620_s0_p7.sdf