CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11969_p0 (9692)

Formula C₁₈H₁₆Cl₂F₂N₄O₂

MW 429.26

InChIKey AXTAPYRUEKNRBA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 4.6561

PSA 86.08

MR 100.932

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.20749

PM7_Total_Energy_ev -5225.03894

PM7_Electronic_Energy_ev -38853.64418

PM7_Dipole_Debye 4.08622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.583

PM7_LUMO_Energy_ev -1.077

PM7_COSMO_Area_square_ang 399.97

PM7_COSMO_Volue_cubic_ang 466.05

PM7_Electron_Affinity_ev 1.077

PM7_Ionization_Energy_ev 9.583

PM7_Energy_Gap_ev 8.506

PM7_Global_Hardness_ev 4.253

PM7_Global_Softness_ev 0.2351281448389372

PM7_Chemical_Potential_ev -5.33

PM7_Electronigativity_ev 5.33

PM7_Back_Donation_Energy_ev -1.06325

PM7_Electrophilicity_ev 3.3398659769574417

OPENEYE_Name ~{N}-[(1~{S})-1-(aminomethyl)-2-(3,4-difluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methyl-pyrazol-5-yl)furan-2-carboxamide

SMILES c1cc(c(cc1CC(CN)NC(=O)c2cc(c(o2)Cl)c3c(cnn3C)Cl)F)F

Canonical_SMILES NC[C@@H](NC(=O)c1oc(c(c1)c1c(Cl)cnn1C)Cl)Cc1ccc(c(c1)F)F

InChI 1/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/t10-/m0/s1

AuxInfo 1/1/N:15,1,2,16,4,3,17,5,7,18,6,10,8,9,12,11,13,14,27,28,25,26,21,19,22,20,23,24/F:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNOOFFClClHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d4;s2;s4d8;s5;s6d10;d3;d6;s12;;s7;;s16s17;d5;s11s15s19;s17;s14s18;d14;s12s13;s8;s9;s10;s13;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s17;s17;s18;s21;s21;s22;/rC:2.0708,-7.3503,0;2.0723,-8.3503,0;1.2765,-1.7615,0;.3357,-7.348,0;-.3065,.9518,0;1.5883,-.8097,0;1.2069,-6.8466,0;1.2011,-8.8517,0;.3284,-8.3531,0;;1.0015,0,0;2.0856,-2.349,0;2.5899,-.8097,0;2.0828,-3.349,0;2.2648,1.2595,0;1.2097,-5.8466,0;.2125,-4.8438,0;1.2125,-4.8466,0;.5008,1.5426,0;1.3133,.9518,0;-.7875,-4.8409,0;1.2154,-3.8466,0;2.9474,-3.8515,0;2.8984,-1.7658,0;1.2027,-9.8517,0;-.5384,-8.8519,0;-.5888,-.8082,0;3.1785,-.0013,0;2.5041,-7.1009,0;2.5054,-8.6003,0;.8008,-1.9154,0;-.0963,-7.0961,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;.7097,-5.8452,0;1.7097,-5.848,0;.2111,-5.3438,0;.2139,-4.3438,0;1.7125,-4.848,0;-1.0387,-5.2732,0;-1.0362,-4.4072,0;.7831,-3.5954,0;

Duplicates DB11969_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11969_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11969_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11969_p0.sdf

Formula	C₁₈H₁₆Cl₂F₂N₄O₂
MW	429.26
InChIKey	AXTAPYRUEKNRBA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	4.6561
PSA	86.08
MR	100.932
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.20749
PM7_Total_Energy_ev	-5225.03894
PM7_Electronic_Energy_ev	-38853.64418
PM7_Dipole_Debye	4.08622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.583
PM7_LUMO_Energy_ev	-1.077
PM7_COSMO_Area_square_ang	399.97
PM7_COSMO_Volue_cubic_ang	466.05
PM7_Electron_Affinity_ev	1.077
PM7_Ionization_Energy_ev	9.583
PM7_Energy_Gap_ev	8.506
PM7_Global_Hardness_ev	4.253
PM7_Global_Softness_ev	0.2351281448389372
PM7_Chemical_Potential_ev	-5.33
PM7_Electronigativity_ev	5.33
PM7_Back_Donation_Energy_ev	-1.06325
PM7_Electrophilicity_ev	3.3398659769574417
OPENEYE_Name	~{N}-[(1~{S})-1-(aminomethyl)-2-(3,4-difluorophenyl)ethyl]-5-chloro-4-(4-chloro-1-methyl-pyrazol-5-yl)furan-2-carboxamide
SMILES	c1cc(c(cc1CC(CN)NC(=O)c2cc(c(o2)Cl)c3c(cnn3C)Cl)F)F
Canonical_SMILES	NC[C@@H](NC(=O)c1oc(c(c1)c1c(Cl)cnn1C)Cl)Cc1ccc(c(c1)F)F
InChI	1/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/t10-/m0/s1
AuxInfo	1/1/N:15,1,2,16,4,3,17,5,7,18,6,10,8,9,12,11,13,14,27,28,25,26,21,19,22,20,23,24/F:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNOOFFClClHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d4;s2;s4d8;s5;s6d10;d3;d6;s12;;s7;;s16s17;d5;s11s15s19;s17;s14s18;d14;s12s13;s8;s9;s10;s13;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s17;s17;s18;s21;s21;s22;/rC:2.0708,-7.3503,0;2.0723,-8.3503,0;1.2765,-1.7615,0;.3357,-7.348,0;-.3065,.9518,0;1.5883,-.8097,0;1.2069,-6.8466,0;1.2011,-8.8517,0;.3284,-8.3531,0;;1.0015,0,0;2.0856,-2.349,0;2.5899,-.8097,0;2.0828,-3.349,0;2.2648,1.2595,0;1.2097,-5.8466,0;.2125,-4.8438,0;1.2125,-4.8466,0;.5008,1.5426,0;1.3133,.9518,0;-.7875,-4.8409,0;1.2154,-3.8466,0;2.9474,-3.8515,0;2.8984,-1.7658,0;1.2027,-9.8517,0;-.5384,-8.8519,0;-.5888,-.8082,0;3.1785,-.0013,0;2.5041,-7.1009,0;2.5054,-8.6003,0;.8008,-1.9154,0;-.0963,-7.0961,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;.7097,-5.8452,0;1.7097,-5.848,0;.2111,-5.3438,0;.2139,-4.3438,0;1.7125,-4.848,0;-1.0387,-5.2732,0;-1.0362,-4.4072,0;.7831,-3.5954,0;
Duplicates	DB11969_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11969_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11969_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11969_p0.sdf