CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16745 (13089)

Formula C₂₁H₂₇N₃O₂

MW 353.46

InChIKey WRUIDZKNUAHKTR-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 4.761

PSA 63.25

MR 105.343

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.89685

PM7_Total_Energy_ev -4093.29896

PM7_Electronic_Energy_ev -33430.21433

PM7_Dipole_Debye 5.8019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.982

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 406.49

PM7_COSMO_Volue_cubic_ang 447.12

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 7.982

PM7_Energy_Gap_ev 7.598

PM7_Global_Hardness_ev 3.799

PM7_Global_Softness_ev 0.26322716504343247

PM7_Chemical_Potential_ev -4.183

PM7_Electronigativity_ev 4.183

PM7_Back_Donation_Energy_ev -0.94975

PM7_Electrophilicity_ev 2.3029072124243224

OPENEYE_Name ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate

SMILES c1ccc(cc1)CNc2cc(cnc2NC3CCCCC3)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cnc(c(c1)NCc1ccccc1)NC1CCCCC1

InChI 1/C21H27N3O2/c1-2-26-21(25)17-13-19(22-14-16-9-5-3-6-10-16)20(23-15-17)24-18-11-7-4-8-12-18/h3,5-6,9-10,13,15,18,22H,2,4,7-8,11-12,14H2,1H3,(H,23,24)/f/h24H

InChI_3D 1S/C21H27N3O2/c1-2-26-21(25)17-13-19(22-14-16-9-5-3-6-10-16)20(23-15-17)24-18-11-7-4-8-12-18/h3,5-6,9-10,13,15,18,22H,2,4,7-8,11-12,14H2,1H3,(H,23,24)

AuxInfo 1/1/N:19,21,1,13,2,3,14,15,4,5,16,17,6,20,7,9,8,18,10,11,12,23,22,24,25,26/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d10;s8;;s13;s13;s14;s15;s16s17;;s9;s19;d7s11;s10s20;s11s18;d12;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;/rC:1.727,-4.0142,0;2.5952,-3.5179,0;.8602,-3.5154,0;2.5967,-2.5127,0;.8617,-2.5102,0;;-.8675,1.5027,0;-.8675,.4975,0;1.7299,-2.0038,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;3.04,5.2838,0;3.3801,4.3434,0;2.0565,5.4652,0;2.7302,3.5766,0;1.4066,4.6983,0;1.7402,3.7501,0;-4.3301,-.5075,0;1.7313,-1.0038,0;-3.4648,-.0063,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.7263,-4.5142,0;3.0275,-3.7692,0;.4272,-3.7654,0;3.0308,-2.2646,0;.4283,-2.2608,0;0,-.5,0;-1.3012,1.7514,0;3.0429,5.7838,0;3.5327,5.3687,0;3.8139,4.5921,0;3.7,3.9591,0;1.625,5.7177,0;2.2308,5.9338,0;3.1625,3.3253,0;2.5587,3.1069,0;.9714,4.4522,0;1.0879,5.0836,0;1.2472,3.6667,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;2.2313,-1.0045,0;1.2313,-1.003,0;-3.2142,-.4389,0;-3.7155,.4264,0;2.1662,.2456,0;2.1673,1.7489,0;

Duplicates DB16745

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16745.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16745.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16745.sdf

Formula	C₂₁H₂₇N₃O₂
MW	353.46
InChIKey	WRUIDZKNUAHKTR-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	4.761
PSA	63.25
MR	105.343
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.89685
PM7_Total_Energy_ev	-4093.29896
PM7_Electronic_Energy_ev	-33430.21433
PM7_Dipole_Debye	5.8019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.982
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	406.49
PM7_COSMO_Volue_cubic_ang	447.12
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	7.982
PM7_Energy_Gap_ev	7.598
PM7_Global_Hardness_ev	3.799
PM7_Global_Softness_ev	0.26322716504343247
PM7_Chemical_Potential_ev	-4.183
PM7_Electronigativity_ev	4.183
PM7_Back_Donation_Energy_ev	-0.94975
PM7_Electrophilicity_ev	2.3029072124243224
OPENEYE_Name	ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate
SMILES	c1ccc(cc1)CNc2cc(cnc2NC3CCCCC3)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cnc(c(c1)NCc1ccccc1)NC1CCCCC1
InChI	1/C21H27N3O2/c1-2-26-21(25)17-13-19(22-14-16-9-5-3-6-10-16)20(23-15-17)24-18-11-7-4-8-12-18/h3,5-6,9-10,13,15,18,22H,2,4,7-8,11-12,14H2,1H3,(H,23,24)/f/h24H
InChI_3D	1S/C21H27N3O2/c1-2-26-21(25)17-13-19(22-14-16-9-5-3-6-10-16)20(23-15-17)24-18-11-7-4-8-12-18/h3,5-6,9-10,13,15,18,22H,2,4,7-8,11-12,14H2,1H3,(H,23,24)
AuxInfo	1/1/N:19,21,1,13,2,3,14,15,4,5,16,17,6,20,7,9,8,18,10,11,12,23,22,24,25,26/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d10;s8;;s13;s13;s14;s15;s16s17;;s9;s19;d7s11;s10s20;s11s18;d12;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;/rC:1.727,-4.0142,0;2.5952,-3.5179,0;.8602,-3.5154,0;2.5967,-2.5127,0;.8617,-2.5102,0;;-.8675,1.5027,0;-.8675,.4975,0;1.7299,-2.0038,0;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;3.04,5.2838,0;3.3801,4.3434,0;2.0565,5.4652,0;2.7302,3.5766,0;1.4066,4.6983,0;1.7402,3.7501,0;-4.3301,-.5075,0;1.7313,-1.0038,0;-3.4648,-.0063,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.7263,-4.5142,0;3.0275,-3.7692,0;.4272,-3.7654,0;3.0308,-2.2646,0;.4283,-2.2608,0;0,-.5,0;-1.3012,1.7514,0;3.0429,5.7838,0;3.5327,5.3687,0;3.8139,4.5921,0;3.7,3.9591,0;1.625,5.7177,0;2.2308,5.9338,0;3.1625,3.3253,0;2.5587,3.1069,0;.9714,4.4522,0;1.0879,5.0836,0;1.2472,3.6667,0;-4.5808,-.0749,0;-4.0795,-.9402,0;-4.7628,-.7582,0;2.2313,-1.0045,0;1.2313,-1.003,0;-3.2142,-.4389,0;-3.7155,.4264,0;2.1662,.2456,0;2.1673,1.7489,0;
Duplicates	DB16745
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16745.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16745.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16745.sdf