CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11867 (9588)

Formula C₁₉H₁₈F₂N₆O₃

MW 416.39

InChIKey IURMHZBQEYNQOH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.9565

PSA 94.4

MR 102.586

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.59141

PM7_Total_Energy_ev -5509.05668

PM7_Electronic_Energy_ev -41503.91777

PM7_Dipole_Debye 2.66154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 413.82

PM7_COSMO_Volue_cubic_ang 454.58

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 7.62

PM7_Global_Hardness_ev 3.81

PM7_Global_Softness_ev 0.26246719160104987

PM7_Chemical_Potential_ev -4.815

PM7_Electronigativity_ev 4.815

PM7_Back_Donation_Energy_ev -0.9525

PM7_Electrophilicity_ev 3.0425492125984253

OPENEYE_Name 3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(4-pyridyl)-1,2,4-triazol-1-yl]-~{N},~{N}-dimethyl-propanamide

SMILES c1cc2c(cc1Nc3nc(n(n3)CCC(=O)N(C)C)c4ccncc4)OC(O2)(F)F

Canonical_SMILES O=C(N(C)C)CCn1nc(nc1c1ccncc1)Nc1ccc2c(c1)OC(O2)(F)F

InChI 1/C19H18F2N6O3/c1-26(2)16(28)7-10-27-17(12-5-8-22-9-6-12)24-18(25-27)23-13-3-4-14-15(11-13)30-19(20,21)29-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,23,25)/f/h23H

InChI_3D 1S/C19H18F2N6O3/c1-26(2)16(28)7-10-27-17(12-5-8-22-9-6-12)24-18(25-27)23-13-3-4-14-15(11-13)30-19(20,21)29-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,23,25)

AuxInfo 1/1/N:16,17,1,2,3,4,18,6,7,19,5,8,9,10,11,14,12,13,15,29,30,20,24,21,22,25,23,26,27,28/E:(1,2)(5,6)(8,9)(20,21)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s3d4;s1d5;s2;s5d10;s8;;;;;;s14;s18;s6d7;d12s13;d13;s12s19s22;s9s13;s14s16s17;d14;s10s15;s11s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;/rC:-2.6787,-4.0517,0;-3.6792,-3.9494,0;-.8675,.4975,0;.8675,.4975,0;-2.4919,-2.3256,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0851,-3.2398,0;-4.0801,-3.0271,0;-3.4857,-2.2141,0;0,-1,0;-.5017,-2.5379,0;3.6632,-.6553,0;-5.0339,-1.7059,0;3.1262,.9914,0;4.8208,.6331,0;2.7125,-.9654,0;1.7618,-1.2755,0;0,2.0104,0;-.8107,-1.5853,0;.4999,-2.5407,0;.8111,-1.5856,0;-1.0907,-3.346,0;3.8701,.3231,0;4.4071,-1.3236,0;-5.0368,-2.7128,0;-4.0751,-1.3975,0;-6.0288,-1.8075,0;-5.2389,-.7271,0;-2.4754,-4.5085,0;-3.9743,-4.353,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1966,-1.9221,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4603,1.3633,0;2.792,.6194,0;2.7542,1.3255,0;4.6657,1.1085,0;4.9758,.1578,0;5.2961,.7882,0;2.8676,-1.4408,0;2.5575,-.49,0;1.9169,-1.7508,0;1.6068,-.8001,0;-.8881,-3.8031,0;

Duplicates DB11867

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11867.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11867.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11867.sdf

Formula	C₁₉H₁₈F₂N₆O₃
MW	416.39
InChIKey	IURMHZBQEYNQOH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.9565
PSA	94.4
MR	102.586
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.59141
PM7_Total_Energy_ev	-5509.05668
PM7_Electronic_Energy_ev	-41503.91777
PM7_Dipole_Debye	2.66154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	413.82
PM7_COSMO_Volue_cubic_ang	454.58
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	7.62
PM7_Global_Hardness_ev	3.81
PM7_Global_Softness_ev	0.26246719160104987
PM7_Chemical_Potential_ev	-4.815
PM7_Electronigativity_ev	4.815
PM7_Back_Donation_Energy_ev	-0.9525
PM7_Electrophilicity_ev	3.0425492125984253
OPENEYE_Name	3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(4-pyridyl)-1,2,4-triazol-1-yl]-~{N},~{N}-dimethyl-propanamide
SMILES	c1cc2c(cc1Nc3nc(n(n3)CCC(=O)N(C)C)c4ccncc4)OC(O2)(F)F
Canonical_SMILES	O=C(N(C)C)CCn1nc(nc1c1ccncc1)Nc1ccc2c(c1)OC(O2)(F)F
InChI	1/C19H18F2N6O3/c1-26(2)16(28)7-10-27-17(12-5-8-22-9-6-12)24-18(25-27)23-13-3-4-14-15(11-13)30-19(20,21)29-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,23,25)/f/h23H
InChI_3D	1S/C19H18F2N6O3/c1-26(2)16(28)7-10-27-17(12-5-8-22-9-6-12)24-18(25-27)23-13-3-4-14-15(11-13)30-19(20,21)29-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,23,25)
AuxInfo	1/1/N:16,17,1,2,3,4,18,6,7,19,5,8,9,10,11,14,12,13,15,29,30,20,24,21,22,25,23,26,27,28/E:(1,2)(5,6)(8,9)(20,21)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s3d4;s1d5;s2;s5d10;s8;;;;;;s14;s18;s6d7;d12s13;d13;s12s19s22;s9s13;s14s16s17;d14;s10s15;s11s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;/rC:-2.6787,-4.0517,0;-3.6792,-3.9494,0;-.8675,.4975,0;.8675,.4975,0;-2.4919,-2.3256,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0851,-3.2398,0;-4.0801,-3.0271,0;-3.4857,-2.2141,0;0,-1,0;-.5017,-2.5379,0;3.6632,-.6553,0;-5.0339,-1.7059,0;3.1262,.9914,0;4.8208,.6331,0;2.7125,-.9654,0;1.7618,-1.2755,0;0,2.0104,0;-.8107,-1.5853,0;.4999,-2.5407,0;.8111,-1.5856,0;-1.0907,-3.346,0;3.8701,.3231,0;4.4071,-1.3236,0;-5.0368,-2.7128,0;-4.0751,-1.3975,0;-6.0288,-1.8075,0;-5.2389,-.7271,0;-2.4754,-4.5085,0;-3.9743,-4.353,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1966,-1.9221,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4603,1.3633,0;2.792,.6194,0;2.7542,1.3255,0;4.6657,1.1085,0;4.9758,.1578,0;5.2961,.7882,0;2.8676,-1.4408,0;2.5575,-.49,0;1.9169,-1.7508,0;1.6068,-.8001,0;-.8881,-3.8031,0;
Duplicates	DB11867
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11867.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11867.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11867.sdf