CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192694 (2535115)

Formula C₂₈H₂₃Cl₂F₃N₄O₄

MW 607.42

InChIKey LUSSWABATBMWDC-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.56

logP 7.2723

PSA 94.48

MR 153.858

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.82039

PM7_Total_Energy_ev -7605.80594

PM7_Electronic_Energy_ev -70848.52644

PM7_Dipole_Debye 1.80733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev -1.134

PM7_COSMO_Area_square_ang 522.02

PM7_COSMO_Volue_cubic_ang 653.64

PM7_Electron_Affinity_ev 1.134

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 3.2406306027820713

OPENEYE_Name ~{N}-[2-[[3-(2,6-dichloro-3,5-dimethoxy-phenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-7-yl]amino]-3-methyl-phenyl]prop-2-enamide

SMILES c1cc(c(c(c1)NC(=O)C=C)Nc2cc3c(cn2)cc(c(=O)n3CC(F)(F)F)c4c(c(cc(c4Cl)OC)OC)Cl)C

Canonical_SMILES C=CC(=O)Nc1cccc(c1Nc1ncc2c(c1)n(CC(F)(F)F)c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC)C

InChI 1/C28H23Cl2F3N4O4/c1-5-22(38)35-17-8-6-7-14(2)26(17)36-21-10-18-15(12-34-21)9-16(27(39)37(18)13-28(31,32)33)23-24(29)19(40-3)11-20(41-4)25(23)30/h5-12H,1,13H2,2-4H3,(H,34,36)(H,35,38)/f/h35-36H

InChI_3D 1S/C28H23Cl2F3N4O4/c1-5-22(38)35-17-8-6-7-14(2)26(17)36-21-10-18-15(12-34-21)9-16(27(39)37(18)13-28(31,32)33)23-24(29)19(40-3)11-20(41-4)25(23)30/h5-12H,1,13H2,2-4H3,(H,34,36)(H,35,38)

AuxInfo 1/1/N:21,24,25,26,22,1,2,3,18,4,5,6,27,9,7,19,11,10,13,14,17,23,8,15,16,12,20,28,40,41,37,38,39,29,32,31,30,34,33,35,36/E:(3,4)(19,20)(24,25)(29,30)(31,32,33)(40,41)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;;s2;d4s7;d3;d9s11;d5;s5;d8s13;s8d14;s4;s7;s8d18;s19;;d21;s22;s9;;;;s27;s6d17;s10s20s27;s12s17;s11s23;d20;d23;s13s25;s14s26;s28;s28;s28;s15;s16;s1;s2;s3;s4;s5;s6;s18;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;s32;/rC:-7.599,-.3762,0;-6.7329,-.8762,0;-7.6049,.6238,0;-2.6098,1.5258,0;2.5895,-1.5249,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-5.8639,-.371,0;-1.7391,1.0162,0;-6.7359,1.129,0;-5.8609,.6341,0;1.7178,-2.0149,0;2.5981,-.5197,0;.8546,-1.51,0;1.735,-.0046,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-8.4856,4.1187,0;-7.6166,3.6238,0;-7.6107,2.6238,0;-4.9979,-.871,0;2.571,-3.5223,0;4.3301,-.5397,0;-.8651,2.5198,0;-.8622,3.5198,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-6.7418,2.129,0;.873,1.5041,0;-8.4738,2.1187,0;1.7092,-3.0149,0;3.4699,-.0297,0;-1.8622,3.5227,0;.1378,3.5169,0;-.8593,4.5198,0;-.015,-2.0038,0;1.7436,.9954,0;-8.0313,-.6275,0;-6.7322,-1.3762,0;-8.039,.8719,0;-2.6098,2.0258,0;3.02,-1.7792,0;-2.6093,-.992,0;-.8794,-.998,0;-8.4886,4.6187,0;-8.9171,3.8661,0;-7.1851,3.8764,0;-5.2479,-1.304,0;-4.7479,-.438,0;-4.5649,-1.121,0;2.8247,-3.0914,0;2.3173,-3.9531,0;3.0018,-3.776,0;4.0751,-.9698,0;4.585,-.1095,0;4.7602,-.7946,0;-.3651,2.5183,0;-1.3651,2.5213,0;-4.3495,2.0136,0;-6.3102,2.3815,0;

Duplicates CHEMBL5192694

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192694.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192694.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192694.sdf

Formula	C₂₈H₂₃Cl₂F₃N₄O₄
MW	607.42
InChIKey	LUSSWABATBMWDC-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.56
logP	7.2723
PSA	94.48
MR	153.858
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.82039
PM7_Total_Energy_ev	-7605.80594
PM7_Electronic_Energy_ev	-70848.52644
PM7_Dipole_Debye	1.80733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	-1.134
PM7_COSMO_Area_square_ang	522.02
PM7_COSMO_Volue_cubic_ang	653.64
PM7_Electron_Affinity_ev	1.134
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	3.2406306027820713
OPENEYE_Name	~{N}-[2-[[3-(2,6-dichloro-3,5-dimethoxy-phenyl)-2-oxo-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-7-yl]amino]-3-methyl-phenyl]prop-2-enamide
SMILES	c1cc(c(c(c1)NC(=O)C=C)Nc2cc3c(cn2)cc(c(=O)n3CC(F)(F)F)c4c(c(cc(c4Cl)OC)OC)Cl)C
Canonical_SMILES	C=CC(=O)Nc1cccc(c1Nc1ncc2c(c1)n(CC(F)(F)F)c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC)C
InChI	1/C28H23Cl2F3N4O4/c1-5-22(38)35-17-8-6-7-14(2)26(17)36-21-10-18-15(12-34-21)9-16(27(39)37(18)13-28(31,32)33)23-24(29)19(40-3)11-20(41-4)25(23)30/h5-12H,1,13H2,2-4H3,(H,34,36)(H,35,38)/f/h35-36H
InChI_3D	1S/C28H23Cl2F3N4O4/c1-5-22(38)35-17-8-6-7-14(2)26(17)36-21-10-18-15(12-34-21)9-16(27(39)37(18)13-28(31,32)33)23-24(29)19(40-3)11-20(41-4)25(23)30/h5-12H,1,13H2,2-4H3,(H,34,36)(H,35,38)
AuxInfo	1/1/N:21,24,25,26,22,1,2,3,18,4,5,6,27,9,7,19,11,10,13,14,17,23,8,15,16,12,20,28,40,41,37,38,39,29,32,31,30,34,33,35,36/E:(3,4)(19,20)(24,25)(29,30)(31,32,33)(40,41)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;;s2;d4s7;d3;d9s11;d5;s5;d8s13;s8d14;s4;s7;s8d18;s19;;d21;s22;s9;;;;s27;s6d17;s10s20s27;s12s17;s11s23;d20;d23;s13s25;s14s26;s28;s28;s28;s15;s16;s1;s2;s3;s4;s5;s6;s18;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;s32;/rC:-7.599,-.3762,0;-6.7329,-.8762,0;-7.6049,.6238,0;-2.6098,1.5258,0;2.5895,-1.5249,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-5.8639,-.371,0;-1.7391,1.0162,0;-6.7359,1.129,0;-5.8609,.6341,0;1.7178,-2.0149,0;2.5981,-.5197,0;.8546,-1.51,0;1.735,-.0046,0;-3.4805,1.0162,0;-.8766,-.498,0;;.0043,1.0087,0;-8.4856,4.1187,0;-7.6166,3.6238,0;-7.6107,2.6238,0;-4.9979,-.871,0;2.571,-3.5223,0;4.3301,-.5397,0;-.8651,2.5198,0;-.8622,3.5198,0;-3.4805,.0073,0;-.868,1.5198,0;-4.348,1.5136,0;-6.7418,2.129,0;.873,1.5041,0;-8.4738,2.1187,0;1.7092,-3.0149,0;3.4699,-.0297,0;-1.8622,3.5227,0;.1378,3.5169,0;-.8593,4.5198,0;-.015,-2.0038,0;1.7436,.9954,0;-8.0313,-.6275,0;-6.7322,-1.3762,0;-8.039,.8719,0;-2.6098,2.0258,0;3.02,-1.7792,0;-2.6093,-.992,0;-.8794,-.998,0;-8.4886,4.6187,0;-8.9171,3.8661,0;-7.1851,3.8764,0;-5.2479,-1.304,0;-4.7479,-.438,0;-4.5649,-1.121,0;2.8247,-3.0914,0;2.3173,-3.9531,0;3.0018,-3.776,0;4.0751,-.9698,0;4.585,-.1095,0;4.7602,-.7946,0;-.3651,2.5183,0;-1.3651,2.5213,0;-4.3495,2.0136,0;-6.3102,2.3815,0;
Duplicates	CHEMBL5192694
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192694.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192694.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192694.sdf