CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191043 (104904)

Formula C₁₈H₁₇Cl₂F₃N₄O₂

MW 449.26

InChIKey TWQYWUXBZHPIIV-PWIKPTQSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 5.1661

PSA 76.14

MR 102.6

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.29851

PM7_Total_Energy_ev -5706.71304

PM7_Electronic_Energy_ev -42163.95905

PM7_Dipole_Debye 4.035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -1.767

PM7_COSMO_Area_square_ang 404.76

PM7_COSMO_Volue_cubic_ang 468.17

PM7_Electron_Affinity_ev 1.767

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 7.562

PM7_Global_Hardness_ev 3.781

PM7_Global_Softness_ev 0.2644802962179318

PM7_Chemical_Potential_ev -5.548

PM7_Electronigativity_ev 5.548

PM7_Back_Donation_Energy_ev -0.94525

PM7_Electrophilicity_ev 4.070391959798995

OPENEYE_Name 2-(2,4-dichloroanilino)-~{N}-(tetrahydropyran-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

SMILES c1cc(cc(c1Nc2ncc(c(n2)C(F)(F)F)C(=O)NCC3CCOCC3)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)Nc1ncc(c(n1)C(F)(F)F)C(=O)NCC1CCOCC1

InChI 1/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)/f/h24,26H

InChI_3D 1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)

AuxInfo 1/1/N:2,1,12,13,14,15,3,17,4,16,7,5,8,6,9,11,10,18,28,29,25,26,27,22,19,21,20,23,24/E:(3,4)(5,6)(21,22,23)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNOOFFFClClHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s2d3;s3d6;s5;;s5;;;s12;s13;s12s13;s16;s9;s4d10;d9s10;s6s10;s11s17;d11;s14s15;s18;s18;s18;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s21;s22;/rC:3.461,-.0051,0;4.3256,-.5076,0;5.2018,.99,0;0,1.0051,0;;3.4668,1.0001,0;5.1959,-.0152,0;4.3373,1.5027,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5143,-.8771,0;-5.746,-1.9278,0;-4.1154,-2.5205,0;-6.0894,-2.8725,0;-4.4588,-3.4652,0;-4.7607,-1.7566,0;-3.2464,-.8795,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-2.381,-.3783,0;-1.513,-1.8771,0;-5.4475,-3.646,0;1.8674,-1.4976,0;-.1326,-1.4976,0;.8674,-2.4976,0;6.0583,-.5215,0;4.3431,2.5027,0;3.0269,-.2532,0;4.3226,-1.0076,0;5.637,1.2361,0;-.4337,1.2538,0;-5.7452,-1.4278,0;-6.2383,-1.8407,0;-3.682,-2.7699,0;-3.7949,-2.1367,0;-6.522,-2.6218,0;-6.4121,-3.2544,0;-4.4566,-3.9652,0;-3.9662,-3.5509,0;-4.9315,-1.2866,0;-2.9958,-1.3122,0;-3.497,-.4468,0;2.6037,2.0026,0;-2.3817,.1217,0;

Duplicates ChEBI191043

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191043.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191043.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191043.sdf

Formula	C₁₈H₁₇Cl₂F₃N₄O₂
MW	449.26
InChIKey	TWQYWUXBZHPIIV-PWIKPTQSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	5.1661
PSA	76.14
MR	102.6
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.29851
PM7_Total_Energy_ev	-5706.71304
PM7_Electronic_Energy_ev	-42163.95905
PM7_Dipole_Debye	4.035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-1.767
PM7_COSMO_Area_square_ang	404.76
PM7_COSMO_Volue_cubic_ang	468.17
PM7_Electron_Affinity_ev	1.767
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	7.562
PM7_Global_Hardness_ev	3.781
PM7_Global_Softness_ev	0.2644802962179318
PM7_Chemical_Potential_ev	-5.548
PM7_Electronigativity_ev	5.548
PM7_Back_Donation_Energy_ev	-0.94525
PM7_Electrophilicity_ev	4.070391959798995
OPENEYE_Name	2-(2,4-dichloroanilino)-~{N}-(tetrahydropyran-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILES	c1cc(cc(c1Nc2ncc(c(n2)C(F)(F)F)C(=O)NCC3CCOCC3)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)Nc1ncc(c(n1)C(F)(F)F)C(=O)NCC1CCOCC1
InChI	1/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)/f/h24,26H
InChI_3D	1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)
AuxInfo	1/1/N:2,1,12,13,14,15,3,17,4,16,7,5,8,6,9,11,10,18,28,29,25,26,27,22,19,21,20,23,24/E:(3,4)(5,6)(21,22,23)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNOOFFFClClHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s2d3;s3d6;s5;;s5;;;s12;s13;s12s13;s16;s9;s4d10;d9s10;s6s10;s11s17;d11;s14s15;s18;s18;s18;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s21;s22;/rC:3.461,-.0051,0;4.3256,-.5076,0;5.2018,.99,0;0,1.0051,0;;3.4668,1.0001,0;5.1959,-.0152,0;4.3373,1.5027,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5143,-.8771,0;-5.746,-1.9278,0;-4.1154,-2.5205,0;-6.0894,-2.8725,0;-4.4588,-3.4652,0;-4.7607,-1.7566,0;-3.2464,-.8795,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-2.381,-.3783,0;-1.513,-1.8771,0;-5.4475,-3.646,0;1.8674,-1.4976,0;-.1326,-1.4976,0;.8674,-2.4976,0;6.0583,-.5215,0;4.3431,2.5027,0;3.0269,-.2532,0;4.3226,-1.0076,0;5.637,1.2361,0;-.4337,1.2538,0;-5.7452,-1.4278,0;-6.2383,-1.8407,0;-3.682,-2.7699,0;-3.7949,-2.1367,0;-6.522,-2.6218,0;-6.4121,-3.2544,0;-4.4566,-3.9652,0;-3.9662,-3.5509,0;-4.9315,-1.2866,0;-2.9958,-1.3122,0;-3.497,-.4468,0;2.6037,2.0026,0;-2.3817,.1217,0;
Duplicates	ChEBI191043
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191043.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191043.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191043.sdf