CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06691_p7 (6006)

Formula C₁₇H₂₄N₃O

MW 286.4

InChIKey YECBIJXISLIIDS-SWXVFGJFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 1.2413

PSA 29.8

MR 87.9977

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.90938

PM7_Total_Energy_ev -3258.75098

PM7_Electronic_Energy_ev -26151.18021

PM7_Dipole_Debye 6.62001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.836

PM7_LUMO_Energy_ev -3.344

PM7_COSMO_Area_square_ang 310.76

PM7_COSMO_Volue_cubic_ang 381.16

PM7_Electron_Affinity_ev 3.344

PM7_Ionization_Energy_ev 11.836

PM7_Energy_Gap_ev 8.492

PM7_Global_Hardness_ev 4.246

PM7_Global_Softness_ev 0.23551577955723033

PM7_Chemical_Potential_ev -7.59

PM7_Electronigativity_ev 7.59

PM7_Back_Donation_Energy_ev -1.0615

PM7_Electrophilicity_ev 6.783808290155441

OPENEYE_Name 2-[(4-methoxyphenyl)methyl-(2-pyridyl)amino]ethyl-dimethyl-ammonium

SMILES c1ccnc(c1)N(Cc2ccc(cc2)OC)CC[NH+](C)C

Canonical_SMILES COc1ccc(cc1)CN(c1ccccn1)CC[NH+](C)C

InChI 1/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3/p+1/fC17H24N3O/h19H/q+1

InChI_3D 1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3/p+1

AuxInfo 1/1/N:12,13,14,1,2,7,3,4,5,6,8,17,16,15,9,10,11,18,20,19,21/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;;s9;;s16;d8s11;s11s15s16;s12s13s17;s10s14;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;/rC:;-.8675,.4975,0;.8749,4.5002,0;2.6099,4.4951,0;.8778,5.5054,0;2.6128,5.5003,0;.8675,.4975,0;-.8675,1.5027,0;1.7409,4.0001,0;1.7468,6.0105,0;.8675,1.5027,0;4.8312,1.357,0;5.1932,-.0101,0;.8852,7.5131,0;1.7379,3.0001,0;2.5995,1.4976,0;3.4641,.995,0;0,2.0104,0;1.735,2.0001,0;4.3286,.4925,0;1.7498,7.0105,0;0,-.5,0;-1.3001,.2469,0;.4415,4.2508,0;3.0418,4.2432,0;.4448,5.7554,0;3.0473,5.7477,0;1.3001,.2469,0;-1.3012,1.7514,0;5.2635,1.1058,0;4.3989,1.6083,0;5.0825,1.7893,0;4.9419,-.4423,0;5.4445,.4222,0;5.6255,-.2613,0;.634,7.0808,0;1.1365,7.9453,0;.453,7.7644,0;2.2379,2.9987,0;1.2379,3.0016,0;2.3483,1.0653,0;2.8508,1.9299,0;3.7154,1.4273,0;3.2128,.5628,0;4.0774,.0602,0;

Duplicates DB06691_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06691_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06691_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06691_p7.sdf

Formula	C₁₇H₂₄N₃O
MW	286.4
InChIKey	YECBIJXISLIIDS-SWXVFGJFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	1.2413
PSA	29.8
MR	87.9977
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.90938
PM7_Total_Energy_ev	-3258.75098
PM7_Electronic_Energy_ev	-26151.18021
PM7_Dipole_Debye	6.62001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.836
PM7_LUMO_Energy_ev	-3.344
PM7_COSMO_Area_square_ang	310.76
PM7_COSMO_Volue_cubic_ang	381.16
PM7_Electron_Affinity_ev	3.344
PM7_Ionization_Energy_ev	11.836
PM7_Energy_Gap_ev	8.492
PM7_Global_Hardness_ev	4.246
PM7_Global_Softness_ev	0.23551577955723033
PM7_Chemical_Potential_ev	-7.59
PM7_Electronigativity_ev	7.59
PM7_Back_Donation_Energy_ev	-1.0615
PM7_Electrophilicity_ev	6.783808290155441
OPENEYE_Name	2-[(4-methoxyphenyl)methyl-(2-pyridyl)amino]ethyl-dimethyl-ammonium
SMILES	c1ccnc(c1)N(Cc2ccc(cc2)OC)CC[NH+](C)C
Canonical_SMILES	COc1ccc(cc1)CN(c1ccccn1)CC[NH+](C)C
InChI	1/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3/p+1/fC17H24N3O/h19H/q+1
InChI_3D	1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3/p+1
AuxInfo	1/1/N:12,13,14,1,2,7,3,4,5,6,8,17,16,15,9,10,11,18,20,19,21/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;;;s9;;s16;d8s11;s11s15s16;s12s13s17;s10s14;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;/rC:;-.8675,.4975,0;.8749,4.5002,0;2.6099,4.4951,0;.8778,5.5054,0;2.6128,5.5003,0;.8675,.4975,0;-.8675,1.5027,0;1.7409,4.0001,0;1.7468,6.0105,0;.8675,1.5027,0;4.8312,1.357,0;5.1932,-.0101,0;.8852,7.5131,0;1.7379,3.0001,0;2.5995,1.4976,0;3.4641,.995,0;0,2.0104,0;1.735,2.0001,0;4.3286,.4925,0;1.7498,7.0105,0;0,-.5,0;-1.3001,.2469,0;.4415,4.2508,0;3.0418,4.2432,0;.4448,5.7554,0;3.0473,5.7477,0;1.3001,.2469,0;-1.3012,1.7514,0;5.2635,1.1058,0;4.3989,1.6083,0;5.0825,1.7893,0;4.9419,-.4423,0;5.4445,.4222,0;5.6255,-.2613,0;.634,7.0808,0;1.1365,7.9453,0;.453,7.7644,0;2.2379,2.9987,0;1.2379,3.0016,0;2.3483,1.0653,0;2.8508,1.9299,0;3.7154,1.4273,0;3.2128,.5628,0;4.0774,.0602,0;
Duplicates	DB06691_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06691_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06691_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06691_p7.sdf