CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06877_t1 (6200)

Formula C₁₆H₁₆N₄O

MW 280.33

InChIKey OPBUUQBZKJSWTN-LILDFLRNNA-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 2.06

logP 2.7736

PSA 64.78

MR 81.7079

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.01287

PM7_Total_Energy_ev -3219.74369

PM7_Electronic_Energy_ev -22894.73679

PM7_Dipole_Debye 7.13492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -0.031

PM7_COSMO_Area_square_ang 305.15

PM7_COSMO_Volue_cubic_ang 341.46

PM7_Electron_Affinity_ev 0.031

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 8.966

PM7_Global_Hardness_ev 4.483

PM7_Global_Softness_ev 0.2230649118893598

PM7_Chemical_Potential_ev -4.514

PM7_Electronigativity_ev 4.514

PM7_Back_Donation_Energy_ev -1.12075

PM7_Electrophilicity_ev 2.272607182690163

OPENEYE_Name ~{N},~{N}-dimethyl-4-(4-phenyl-1~{H}-pyrazol-5-yl)-1~{H}-pyrrole-2-carboxamide

SMILES c1ccc(cc1)c2cn[nH]c2c3cc([nH]c3)C(=O)N(C)C

Canonical_SMILES CN(C(=O)c1[nH]cc(c1)c1[nH]ncc1c1ccccc1)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/h19H

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;s8s9;s10d11;d6;s13;;;s12;s7s13;d8s17;s14s15s16;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s18;/rC:4.8041,2.2296,0;5.2123,1.3167,0;3.81,2.3383,0;4.6204,.5042,0;3.2181,1.5259,0;;1.3133,.9518,0;2.8963,-1.7615,0;3.6203,.6047,0;1.0015,0,0;2.5898,-.8097,0;1.5883,-.8097,0;-.3065,.9518,0;-1.2577,1.2604,0;-.7231,2.9079,0;-2.4172,2.5471,0;1.2765,-1.7615,0;.5008,1.5426,0;2.089,-2.3523,0;-1.466,2.2385,0;-2.0006,.591,0;5.0985,2.6337,0;5.7096,1.2645,0;3.6079,2.7957,0;4.8245,.0478,0;2.7211,1.5803,0;-.2944,-.4041,0;1.789,1.1056,0;3.3719,-1.9158,0;-.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;.8008,-1.9154,0;.5,2.0426,0;

Duplicates DB06877_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06877_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06877_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06877_t1.sdf

Formula	C₁₆H₁₆N₄O
MW	280.33
InChIKey	OPBUUQBZKJSWTN-LILDFLRNNA-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	2.06
logP	2.7736
PSA	64.78
MR	81.7079
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.01287
PM7_Total_Energy_ev	-3219.74369
PM7_Electronic_Energy_ev	-22894.73679
PM7_Dipole_Debye	7.13492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-0.031
PM7_COSMO_Area_square_ang	305.15
PM7_COSMO_Volue_cubic_ang	341.46
PM7_Electron_Affinity_ev	0.031
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	8.966
PM7_Global_Hardness_ev	4.483
PM7_Global_Softness_ev	0.2230649118893598
PM7_Chemical_Potential_ev	-4.514
PM7_Electronigativity_ev	4.514
PM7_Back_Donation_Energy_ev	-1.12075
PM7_Electrophilicity_ev	2.272607182690163
OPENEYE_Name	~{N},~{N}-dimethyl-4-(4-phenyl-1~{H}-pyrazol-5-yl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1ccc(cc1)c2cn[nH]c2c3cc([nH]c3)C(=O)N(C)C
Canonical_SMILES	CN(C(=O)c1[nH]cc(c1)c1[nH]ncc1c1ccccc1)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/h19H
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;s8s9;s10d11;d6;s13;;;s12;s7s13;d8s17;s14s15s16;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s18;/rC:4.8041,2.2296,0;5.2123,1.3167,0;3.81,2.3383,0;4.6204,.5042,0;3.2181,1.5259,0;;1.3133,.9518,0;2.8963,-1.7615,0;3.6203,.6047,0;1.0015,0,0;2.5898,-.8097,0;1.5883,-.8097,0;-.3065,.9518,0;-1.2577,1.2604,0;-.7231,2.9079,0;-2.4172,2.5471,0;1.2765,-1.7615,0;.5008,1.5426,0;2.089,-2.3523,0;-1.466,2.2385,0;-2.0006,.591,0;5.0985,2.6337,0;5.7096,1.2645,0;3.6079,2.7957,0;4.8245,.0478,0;2.7211,1.5803,0;-.2944,-.4041,0;1.789,1.1056,0;3.3719,-1.9158,0;-.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;.8008,-1.9154,0;.5,2.0426,0;
Duplicates	DB06877_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06877_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06877_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06877_t1.sdf