CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11969_p7 (9693)

Formula C₁₈H₁₇Cl₂F₂N₄O₂

MW 430.26

InChIKey AXTAPYRUEKNRBA-HLEXDFKGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 3.239

PSA 87.7

MR 102.189

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.57824

PM7_Total_Energy_ev -5232.05901

PM7_Electronic_Energy_ev -39087.81033

PM7_Dipole_Debye 21.78281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.479

PM7_LUMO_Energy_ev -4.051

PM7_COSMO_Area_square_ang 402.7

PM7_COSMO_Volue_cubic_ang 467.63

PM7_Electron_Affinity_ev 4.051

PM7_Ionization_Energy_ev 11.479

PM7_Energy_Gap_ev 7.428

PM7_Global_Hardness_ev 3.714

PM7_Global_Softness_ev 0.2692514808831449

PM7_Chemical_Potential_ev -7.765

PM7_Electronigativity_ev 7.765

PM7_Back_Donation_Energy_ev -0.9285

PM7_Electrophilicity_ev 8.11728931071621

OPENEYE_Name [(2~{S})-2-[[5-chloro-4-(4-chloro-1-methyl-pyrazol-5-yl)furan-2-carbonyl]amino]-3-(3,4-difluorophenyl)propyl]ammonium

SMILES c1cc(c(cc1CC(C[NH3+])NC(=O)c2cc(c(o2)Cl)c3c(cnn3C)Cl)F)F

Canonical_SMILES [NH3+]C[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)/p+1/fC18H17Cl2F2N4O2/h23,25H/q+1

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)/p+1/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:45cCCCCCCCCCCCCCCCCCCNNN+NOOFFClClHHHHHHHHHHHHHHHHH/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;s21;/rC:-1.2912,-5.7048,0;-2.2912,-5.7064,0;1.2765,-1.7615,0;-1.2889,-3.9697,0;-.3065,.9518,0;1.5883,-.8097,0;-.7875,-4.8409,0;-2.7926,-4.8351,0;-2.294,-3.9624,0;;1.0015,0,0;2.0856,-2.349,0;2.5899,-.8097,0;2.0828,-3.349,0;2.2648,1.2595,0;.2125,-4.8438,0;2.2125,-4.8494,0;1.2125,-4.8466,0;.5008,1.5426,0;1.3133,.9518,0;2.2097,-5.8494,0;1.2154,-3.8466,0;2.9474,-3.8515,0;2.8984,-1.7658,0;-3.7926,-4.8367,0;-2.7928,-3.0957,0;-.5888,-.8082,0;3.1785,-.0013,0;-1.0418,-6.1382,0;-2.5412,-6.1394,0;.8008,-1.9154,0;-1.037,-3.5378,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;.2139,-4.3438,0;.2111,-5.3438,0;2.7125,-4.8508,0;2.2139,-4.3494,0;1.2111,-5.3466,0;2.7097,-5.8508,0;1.7097,-5.848,0;.7831,-3.5954,0;2.2083,-6.3494,0;

Duplicates DB11969_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11969_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11969_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11969_p7.sdf

Formula	C₁₈H₁₇Cl₂F₂N₄O₂
MW	430.26
InChIKey	AXTAPYRUEKNRBA-HLEXDFKGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	3.239
PSA	87.7
MR	102.189
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.57824
PM7_Total_Energy_ev	-5232.05901
PM7_Electronic_Energy_ev	-39087.81033
PM7_Dipole_Debye	21.78281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.479
PM7_LUMO_Energy_ev	-4.051
PM7_COSMO_Area_square_ang	402.7
PM7_COSMO_Volue_cubic_ang	467.63
PM7_Electron_Affinity_ev	4.051
PM7_Ionization_Energy_ev	11.479
PM7_Energy_Gap_ev	7.428
PM7_Global_Hardness_ev	3.714
PM7_Global_Softness_ev	0.2692514808831449
PM7_Chemical_Potential_ev	-7.765
PM7_Electronigativity_ev	7.765
PM7_Back_Donation_Energy_ev	-0.9285
PM7_Electrophilicity_ev	8.11728931071621
OPENEYE_Name	[(2~{S})-2-[[5-chloro-4-(4-chloro-1-methyl-pyrazol-5-yl)furan-2-carbonyl]amino]-3-(3,4-difluorophenyl)propyl]ammonium
SMILES	c1cc(c(cc1CC(C[NH3+])NC(=O)c2cc(c(o2)Cl)c3c(cnn3C)Cl)F)F
Canonical_SMILES	[NH3+]C[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)/p+1/fC18H17Cl2F2N4O2/h23,25H/q+1
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)/p+1/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:45cCCCCCCCCCCCCCCCCCCNNN+NOOFFClClHHHHHHHHHHHHHHHHH/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;s21;/rC:-1.2912,-5.7048,0;-2.2912,-5.7064,0;1.2765,-1.7615,0;-1.2889,-3.9697,0;-.3065,.9518,0;1.5883,-.8097,0;-.7875,-4.8409,0;-2.7926,-4.8351,0;-2.294,-3.9624,0;;1.0015,0,0;2.0856,-2.349,0;2.5899,-.8097,0;2.0828,-3.349,0;2.2648,1.2595,0;.2125,-4.8438,0;2.2125,-4.8494,0;1.2125,-4.8466,0;.5008,1.5426,0;1.3133,.9518,0;2.2097,-5.8494,0;1.2154,-3.8466,0;2.9474,-3.8515,0;2.8984,-1.7658,0;-3.7926,-4.8367,0;-2.7928,-3.0957,0;-.5888,-.8082,0;3.1785,-.0013,0;-1.0418,-6.1382,0;-2.5412,-6.1394,0;.8008,-1.9154,0;-1.037,-3.5378,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;.2139,-4.3438,0;.2111,-5.3438,0;2.7125,-4.8508,0;2.2139,-4.3494,0;1.2111,-5.3466,0;2.7097,-5.8508,0;1.7097,-5.848,0;.7831,-3.5954,0;2.2083,-6.3494,0;
Duplicates	DB11969_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11969_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11969_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11969_p7.sdf