CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13002_p0 (10767)

Formula C₃₁H₂₉ClFN₅O₃

MW 574.05

InChIKey NERXPXBELDBEPZ-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.21

logP 6.82258

PSA 99.51

MR 159.21

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.94644

PM7_Total_Energy_ev -6746.0775

PM7_Electronic_Energy_ev -66567.41808

PM7_Dipole_Debye 11.1169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -1.517

PM7_COSMO_Area_square_ang 545.1

PM7_COSMO_Volue_cubic_ang 689.66

PM7_Electron_Affinity_ev 1.517

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 7.124

PM7_Global_Hardness_ev 3.562

PM7_Global_Softness_ev 0.2807411566535654

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -0.8905

PM7_Electrophilicity_ev 3.6210332678270634

OPENEYE_Name (~{E})-~{N}-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)OCc4cccc(c4)F)NC(=O)C=CCN(C)C)OCC

Canonical_SMILES CCOc1cc2ncc(c(c2cc1NC(=O)/C=C/CN(C)C)Nc1ccc(c(c1)Cl)OCc1cccc(c1)F)C#N

InChI 1/C31H29ClFN5O3/c1-4-40-29-16-26-24(15-27(29)37-30(39)9-6-12-38(2)3)31(21(17-34)18-35-26)36-23-10-11-28(25(32)14-23)41-19-20-7-5-8-22(33)13-20/h5-11,13-16,18H,4,12,19H2,1-3H3,(H,35,36)(H,37,39)/f/h36-37H

InChI_3D 1S/C31H29ClFN5O3/c1-4-40-29-16-26-24(15-27(29)37-30(39)9-6-12-38(2)3)31(21(17-34)18-35-26)36-23-10-11-28(25(32)14-23)41-19-20-7-5-8-22(33)13-20/h5-11,13-16,18H,4,12,19H2,1-3H3,(H,35,36)(H,37,39)/b9-6+

AuxInfo 1/1/N:26,27,28,31,2,24,3,6,23,4,5,30,8,10,7,9,1,11,29,14,12,21,16,13,22,15,17,19,20,25,18,41,40,32,33,34,35,36,37,39,38/E:(2,3)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;;;;;;s1s11;d7;s3d8;d9s13;s4d10;s7;d12s13;s5;s9d17;d6s8;s10d19;;w23;s23;;;;s14;s24;s26;t1;d11s15;s16s18;s17s25;s27s28s30;d25;s19s29;s20s31;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;/rC:4.3437,-.5122,0;5.1447,-7.7733,0;5.1591,-6.7734,0;3.4532,-3.7601,0;4.3143,-4.2687,0;6.0095,-8.2858,0;.8707,-.4993,0;6.8941,-6.7933,0;.8707,1.5185,0;4.3314,-2.2636,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;6.0294,-6.2808,0;1.7414,1.0089,0;3.4574,-2.7601,0;;2.6039,-.5053,0;5.1883,-3.7722,0;0,1.0089,0;6.8885,-7.7984,0;5.2013,-2.7672,0;-1.7291,-2.0025,0;-1.7276,-3.0025,0;-.8638,-1.5013,0;-.8734,3.5063,0;-4.325,-3.5063,0;-3.4568,-5.0051,0;6.0393,-5.2808,0;-2.5929,-3.5038,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-3.4582,-4.0051,0;.0029,-2,0;6.0493,-4.2809,0;-.8675,1.5063,0;7.7488,-8.3083,0;6.0708,-2.2733,0;4.7086,-8.0177,0;4.729,-6.5184,0;3.0185,-4.0071,0;4.31,-4.7687,0;6.0023,-8.7858,0;.8712,-.9993,0;7.3292,-6.547,0;.8707,2.0185,0;4.3334,-1.7636,0;3.9191,1.2491,0;-2.1625,-1.7532,0;-1.2943,-3.2519,0;-1.3734,3.5048,0;-.3734,3.5078,0;-.8749,4.0063,0;-4.0756,-3.073,0;-4.5744,-3.9397,0;-4.7584,-3.257,0;-3.9568,-5.0058,0;-2.9568,-5.0043,0;-3.456,-5.5051,0;6.5393,-5.2858,0;5.5394,-5.2758,0;-2.8436,-3.0712,0;-2.3423,-3.9365,0;-1.3705,2.5048,0;-.3705,2.5078,0;2.1597,-2.5029,0;-1.2987,-.2519,0;

Duplicates DB13002_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13002_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13002_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13002_p0.sdf

Formula	C₃₁H₂₉ClFN₅O₃
MW	574.05
InChIKey	NERXPXBELDBEPZ-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.21
logP	6.82258
PSA	99.51
MR	159.21
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.94644
PM7_Total_Energy_ev	-6746.0775
PM7_Electronic_Energy_ev	-66567.41808
PM7_Dipole_Debye	11.1169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-1.517
PM7_COSMO_Area_square_ang	545.1
PM7_COSMO_Volue_cubic_ang	689.66
PM7_Electron_Affinity_ev	1.517
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	7.124
PM7_Global_Hardness_ev	3.562
PM7_Global_Softness_ev	0.2807411566535654
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-0.8905
PM7_Electrophilicity_ev	3.6210332678270634
OPENEYE_Name	(~{E})-~{N}-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)OCc4cccc(c4)F)NC(=O)C=CCN(C)C)OCC
Canonical_SMILES	CCOc1cc2ncc(c(c2cc1NC(=O)/C=C/CN(C)C)Nc1ccc(c(c1)Cl)OCc1cccc(c1)F)C#N
InChI	1/C31H29ClFN5O3/c1-4-40-29-16-26-24(15-27(29)37-30(39)9-6-12-38(2)3)31(21(17-34)18-35-26)36-23-10-11-28(25(32)14-23)41-19-20-7-5-8-22(33)13-20/h5-11,13-16,18H,4,12,19H2,1-3H3,(H,35,36)(H,37,39)/f/h36-37H
InChI_3D	1S/C31H29ClFN5O3/c1-4-40-29-16-26-24(15-27(29)37-30(39)9-6-12-38(2)3)31(21(17-34)18-35-26)36-23-10-11-28(25(32)14-23)41-19-20-7-5-8-22(33)13-20/h5-11,13-16,18H,4,12,19H2,1-3H3,(H,35,36)(H,37,39)/b9-6+
AuxInfo	1/1/N:26,27,28,31,2,24,3,6,23,4,5,30,8,10,7,9,1,11,29,14,12,21,16,13,22,15,17,19,20,25,18,41,40,32,33,34,35,36,37,39,38/E:(2,3)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;;;;;;s1s11;d7;s3d8;d9s13;s4d10;s7;d12s13;s5;s9d17;d6s8;s10d19;;w23;s23;;;;s14;s24;s26;t1;d11s15;s16s18;s17s25;s27s28s30;d25;s19s29;s20s31;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;/rC:4.3437,-.5122,0;5.1447,-7.7733,0;5.1591,-6.7734,0;3.4532,-3.7601,0;4.3143,-4.2687,0;6.0095,-8.2858,0;.8707,-.4993,0;6.8941,-6.7933,0;.8707,1.5185,0;4.3314,-2.2636,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;6.0294,-6.2808,0;1.7414,1.0089,0;3.4574,-2.7601,0;;2.6039,-.5053,0;5.1883,-3.7722,0;0,1.0089,0;6.8885,-7.7984,0;5.2013,-2.7672,0;-1.7291,-2.0025,0;-1.7276,-3.0025,0;-.8638,-1.5013,0;-.8734,3.5063,0;-4.325,-3.5063,0;-3.4568,-5.0051,0;6.0393,-5.2808,0;-2.5929,-3.5038,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-3.4582,-4.0051,0;.0029,-2,0;6.0493,-4.2809,0;-.8675,1.5063,0;7.7488,-8.3083,0;6.0708,-2.2733,0;4.7086,-8.0177,0;4.729,-6.5184,0;3.0185,-4.0071,0;4.31,-4.7687,0;6.0023,-8.7858,0;.8712,-.9993,0;7.3292,-6.547,0;.8707,2.0185,0;4.3334,-1.7636,0;3.9191,1.2491,0;-2.1625,-1.7532,0;-1.2943,-3.2519,0;-1.3734,3.5048,0;-.3734,3.5078,0;-.8749,4.0063,0;-4.0756,-3.073,0;-4.5744,-3.9397,0;-4.7584,-3.257,0;-3.9568,-5.0058,0;-2.9568,-5.0043,0;-3.456,-5.5051,0;6.5393,-5.2858,0;5.5394,-5.2758,0;-2.8436,-3.0712,0;-2.3423,-3.9365,0;-1.3705,2.5048,0;-.3705,2.5078,0;2.1597,-2.5029,0;-1.2987,-.2519,0;
Duplicates	DB13002_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13002_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13002_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13002_p0.sdf