CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16875 (13172)

Formula C₂₀H₁₉N₅O₃

MW 377.4

InChIKey LYPAFUINURXJSG-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.0052

PSA 100.21

MR 104.88

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.21971

PM7_Total_Energy_ev -4528.22771

PM7_Electronic_Energy_ev -37108.54755

PM7_Dipole_Debye 9.69266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 371.22

PM7_COSMO_Volue_cubic_ang 441.25

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -4.6295

PM7_Electronigativity_ev 4.6295

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 2.6076493794865554

OPENEYE_Name 5-benzyl-~{N}-[(3~{S})-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1~{H}-1,2,4-triazole-3-carboxamide

SMILES c1ccc(cc1)Cc2nc(n[nH]2)C(=O)NC3C(=O)N(c4ccccc4OC3)C

Canonical_SMILES O=C(c1n[nH]c(n1)Cc1ccccc1)N[C@H]1COc2c(N(C1=O)C)cccc2

InChI 1/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/f/h21,23H

InChI_3D 1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,20,17,10,18,11,12,14,13,16,15,25,21,23,22,24,27,26,28/E:(3,4)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s13;;s15s17;;s10s14;s13d14;d13;s14s22;s11s15s19;s16s18;d15;d16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s19;s19;s19;s20;s20;s23;s25;/rC:-8.606,-2.0752,0;-8.0729,-2.9214,0;-8.1449,-1.1878,0;3.9567,-.5076,0;3.9596,.4979,0;-7.0686,-2.8797,0;-7.1406,-1.1461,0;3.0837,-1.0052,0;3.0895,1.006,0;-6.5973,-1.9918,0;2.2192,-.5026,0;2.222,.5029,0;-3.0833,-1.3438,0;-4.599,-1.9089,0;.436,-.9143,0;-2.3004,-.7217,0;.4384,.9159,0;;1.8162,-2.8417,0;-5.5982,-1.9503,0;-4.0479,-1.0745,0;-3.0389,-2.3444,0;-3.9803,-2.695,0;1.4241,-1.1362,0;-1.3701,-1.0887,0;-.1876,-1.696,0;-2.4477,.2674,0;1.429,1.1418,0;-9.1056,-2.096,0;-8.3054,-3.364,0;-8.4133,-.766,0;4.3887,-.7594,0;4.3936,.7462,0;-6.8021,-3.3027,0;-6.9101,-.7024,0;3.0816,-1.5052,0;3.0903,1.506,0;-.0492,1.0264,0;.4381,1.4159,0;-.391,.3116,0;2.3035,-2.7297,0;1.3289,-2.9537,0;1.9282,-3.329,0;-5.5774,-2.4499,0;-5.6189,-1.4508,0;-4.1155,-3.1764,0;-1.2965,-1.5832,0;

Duplicates DB16875

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16875.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16875.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16875.sdf

Formula	C₂₀H₁₉N₅O₃
MW	377.4
InChIKey	LYPAFUINURXJSG-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.0052
PSA	100.21
MR	104.88
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.21971
PM7_Total_Energy_ev	-4528.22771
PM7_Electronic_Energy_ev	-37108.54755
PM7_Dipole_Debye	9.69266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	371.22
PM7_COSMO_Volue_cubic_ang	441.25
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-4.6295
PM7_Electronigativity_ev	4.6295
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	2.6076493794865554
OPENEYE_Name	5-benzyl-~{N}-[(3~{S})-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1~{H}-1,2,4-triazole-3-carboxamide
SMILES	c1ccc(cc1)Cc2nc(n[nH]2)C(=O)NC3C(=O)N(c4ccccc4OC3)C
Canonical_SMILES	O=C(c1n[nH]c(n1)Cc1ccccc1)N[C@H]1COc2c(N(C1=O)C)cccc2
InChI	1/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/f/h21,23H
InChI_3D	1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,20,17,10,18,11,12,14,13,16,15,25,21,23,22,24,27,26,28/E:(3,4)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s13;;s15s17;;s10s14;s13d14;d13;s14s22;s11s15s19;s16s18;d15;d16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s19;s19;s19;s20;s20;s23;s25;/rC:-8.606,-2.0752,0;-8.0729,-2.9214,0;-8.1449,-1.1878,0;3.9567,-.5076,0;3.9596,.4979,0;-7.0686,-2.8797,0;-7.1406,-1.1461,0;3.0837,-1.0052,0;3.0895,1.006,0;-6.5973,-1.9918,0;2.2192,-.5026,0;2.222,.5029,0;-3.0833,-1.3438,0;-4.599,-1.9089,0;.436,-.9143,0;-2.3004,-.7217,0;.4384,.9159,0;;1.8162,-2.8417,0;-5.5982,-1.9503,0;-4.0479,-1.0745,0;-3.0389,-2.3444,0;-3.9803,-2.695,0;1.4241,-1.1362,0;-1.3701,-1.0887,0;-.1876,-1.696,0;-2.4477,.2674,0;1.429,1.1418,0;-9.1056,-2.096,0;-8.3054,-3.364,0;-8.4133,-.766,0;4.3887,-.7594,0;4.3936,.7462,0;-6.8021,-3.3027,0;-6.9101,-.7024,0;3.0816,-1.5052,0;3.0903,1.506,0;-.0492,1.0264,0;.4381,1.4159,0;-.391,.3116,0;2.3035,-2.7297,0;1.3289,-2.9537,0;1.9282,-3.329,0;-5.5774,-2.4499,0;-5.6189,-1.4508,0;-4.1155,-3.1764,0;-1.2965,-1.5832,0;
Duplicates	DB16875
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16875.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16875.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16875.sdf