CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06877_t0 (6199)

Formula C₁₆H₁₆N₄O

MW 280.33

InChIKey OPBUUQBZKJSWTN-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

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 2.4

logP 2.7736

PSA 64.78

MR 81.7079

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.52213

PM7_Total_Energy_ev -3219.64374

PM7_Electronic_Energy_ev -22812.71259

PM7_Dipole_Debye 5.43049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev 0.058

PM7_COSMO_Area_square_ang 309.29

PM7_COSMO_Volue_cubic_ang 341.59

PM7_Electron_Affinity_ev -0.058

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 8.858

PM7_Global_Hardness_ev 4.429

PM7_Global_Softness_ev 0.22578460149017837

PM7_Chemical_Potential_ev -4.371

PM7_Electronigativity_ev 4.371

PM7_Back_Donation_Energy_ev -1.10725

PM7_Electrophilicity_ev 2.1568797696997066

OPENEYE_Name ~{N},~{N}-dimethyl-4-(4-phenyl-1~{H}-pyrazol-3-yl)-1~{H}-pyrrole-2-carboxamide

SMILES c1ccc(cc1)c2c[nH]nc2c3cc([nH]c3)C(=O)N(C)C

Canonical_SMILES CN(C(=O)c1[nH]cc(c1)c1n[nH]cc1c1ccccc1)C

InChI 1/C16H16N4O/c1-20(2)16(21)14-8-12(9-17-14)15-13(10-18-19-15)11-6-4-3-5-7-11/h3-10,17H,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H16N4O/c1-20(2)16(21)14-8-12(9-17-14)15-13(10-18-19-15)11-6-4-3-5-7-11/h3-10,17H,1-2H3,(H,18,19)

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,9,10,11,13,12,14,18,19,17,20,21/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;s6d7;d8s9;s10s11;d6;s13;;;d12;s7s13;s8s17;s14s15s16;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s18;s19;/rC:4.797,2.2355,0;3.8027,2.3424,0;5.2068,1.3233,0;3.2123,1.5288,0;4.6164,.5098,0;;1.3133,.9518,0;2.897,-1.7606,0;3.6161,.6084,0;1.0015,0,0;2.5882,-.8079,0;1.5883,-.8097,0;-.3065,.9518,0;-1.2577,1.2604,0;-.7231,2.9079,0;-2.4172,2.5471,0;1.2751,-1.7598,0;.5008,1.5426,0;2.0876,-2.3506,0;-1.466,2.2385,0;-2.0006,.591,0;5.0907,2.6401,0;3.5997,2.7993,0;5.7042,1.272,0;2.7151,1.5823,0;4.8214,.0537,0;-.2944,-.4041,0;1.789,1.1056,0;3.3726,-1.9149,0;-.3884,2.5365,0;-1.0578,3.2794,0;-.3517,3.2426,0;-2.2629,3.0227,0;-2.5715,2.0715,0;-2.8928,2.7014,0;.5,2.0426,0;2.0879,-2.8506,0;

Duplicates DB06877_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06877_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06877_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06877_t0.sdf

Formula	C₁₆H₁₆N₄O
MW	280.33
InChIKey	OPBUUQBZKJSWTN-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
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	2.4
logP	2.7736
PSA	64.78
MR	81.7079
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.52213
PM7_Total_Energy_ev	-3219.64374
PM7_Electronic_Energy_ev	-22812.71259
PM7_Dipole_Debye	5.43049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	0.058
PM7_COSMO_Area_square_ang	309.29
PM7_COSMO_Volue_cubic_ang	341.59
PM7_Electron_Affinity_ev	-0.058
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	8.858
PM7_Global_Hardness_ev	4.429
PM7_Global_Softness_ev	0.22578460149017837
PM7_Chemical_Potential_ev	-4.371
PM7_Electronigativity_ev	4.371
PM7_Back_Donation_Energy_ev	-1.10725
PM7_Electrophilicity_ev	2.1568797696997066
OPENEYE_Name	~{N},~{N}-dimethyl-4-(4-phenyl-1~{H}-pyrazol-3-yl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1ccc(cc1)c2c[nH]nc2c3cc([nH]c3)C(=O)N(C)C
Canonical_SMILES	CN(C(=O)c1[nH]cc(c1)c1n[nH]cc1c1ccccc1)C
InChI	1/C16H16N4O/c1-20(2)16(21)14-8-12(9-17-14)15-13(10-18-19-15)11-6-4-3-5-7-11/h3-10,17H,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H16N4O/c1-20(2)16(21)14-8-12(9-17-14)15-13(10-18-19-15)11-6-4-3-5-7-11/h3-10,17H,1-2H3,(H,18,19)
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,9,10,11,13,12,14,18,19,17,20,21/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;s6d7;d8s9;s10s11;d6;s13;;;d12;s7s13;s8s17;s14s15s16;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s18;s19;/rC:4.797,2.2355,0;3.8027,2.3424,0;5.2068,1.3233,0;3.2123,1.5288,0;4.6164,.5098,0;;1.3133,.9518,0;2.897,-1.7606,0;3.6161,.6084,0;1.0015,0,0;2.5882,-.8079,0;1.5883,-.8097,0;-.3065,.9518,0;-1.2577,1.2604,0;-.7231,2.9079,0;-2.4172,2.5471,0;1.2751,-1.7598,0;.5008,1.5426,0;2.0876,-2.3506,0;-1.466,2.2385,0;-2.0006,.591,0;5.0907,2.6401,0;3.5997,2.7993,0;5.7042,1.272,0;2.7151,1.5823,0;4.8214,.0537,0;-.2944,-.4041,0;1.789,1.1056,0;3.3726,-1.9149,0;-.3884,2.5365,0;-1.0578,3.2794,0;-.3517,3.2426,0;-2.2629,3.0227,0;-2.5715,2.0715,0;-2.8928,2.7014,0;.5,2.0426,0;2.0879,-2.8506,0;
Duplicates	DB06877_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06877_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06877_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06877_t0.sdf