CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193663_p0 (2536181)

Formula C₃₄H₃₈Cl₂N₆O₅

MW 681.62

InChIKey PHVJMXAZIOXFEO-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.72

logP 6.5749

PSA 110.19

MR 196.26

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.26565

PM7_Total_Energy_ev -7814.63142

PM7_Electronic_Energy_ev -82528.73566

PM7_Dipole_Debye 3.55437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.173

PM7_LUMO_Energy_ev -0.722

PM7_COSMO_Area_square_ang 652.01

PM7_COSMO_Volue_cubic_ang 794.44

PM7_Electron_Affinity_ev 0.722

PM7_Ionization_Energy_ev 8.173

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -4.4475

PM7_Electronigativity_ev 4.4475

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 2.6547116158904847

OPENEYE_Name ~{N}-[2-[[3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)-3-methoxy-phenyl]prop-2-enamide

SMILES c1c(cc(c(c1NC(=O)C=C)Nc2cc3c(cn2)cc(c(=O)n3CC)c4c(c(cc(c4Cl)OC)OC)Cl)OC)N5CCN(CC5)CC

Canonical_SMILES CCN1CCN(CC1)c1cc(OC)c(c(c1)NC(=O)C=C)Nc1ncc2c(c1)n(CC)c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC

InChI 1/C34H38Cl2N6O5/c1-7-29(43)38-23-15-21(41-12-10-40(8-2)11-13-41)16-27(47-6)33(23)39-28-17-24-20(19-37-28)14-22(34(44)42(24)9-3)30-31(35)25(45-4)18-26(46-5)32(30)36/h7,14-19H,1,8-13H2,2-6H3,(H,37,39)(H,38,43)/f/h38-39H

InChI_3D 1S/C34H38Cl2N6O5/c1-7-29(43)38-23-15-21(41-12-10-40(8-2)11-13-41)16-27(47-6)33(23)39-28-17-24-20(19-37-28)14-22(34(44)42(24)9-3)30-31(35)25(45-4)18-26(46-5)32(30)36/h7,14-19H,1,8-13H2,2-6H3,(H,37,39)(H,38,43)

AuxInfo 1/1/N:21,29,28,31,32,30,22,34,33,26,27,24,25,18,1,2,3,4,5,6,8,19,10,9,13,14,12,17,23,7,15,16,11,20,46,47,35,40,39,38,37,36,42,41,44,45,43/E:(4,5)(10,11)(12,13)(25,26)(31,32)(35,36)(45,46)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d5;;d1s2;d3s6;s1;d10;d2s11;d4;s4;d7s13;s7d14;s3;s6;s7d18;s19;;d21;s22;;;s24;s25;;;;;;s28;s29;s5d17;s9s20s33;s8s24s25;s26s27s34;s11s17;s10s23;d20;d23;s12s30;s13s31;s14s32;s15;s16;s1;s2;s3;s4;s5;s18;s21;s21;s22;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s39;s40;/rC:-6.9477,1.0111,0;-6.08,-.4915,0;-2.6098,1.5258,0;2.5895,-1.5249,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-6.9506,.0111,0;-1.7391,1.0162,0;-6.0831,1.5137,0;-5.2125,1.0111,0;-5.2066,.0059,0;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;-6.0875,4.5137,0;-6.9528,4.0124,0;-6.9513,3.0124,0;-8.6812,.016,0;-7.816,-1.4876,0;-9.5524,-.4853,0;-8.6871,-1.9889,0;-.8622,3.5198,0;-11.2931,-2.4878,0;-4.3406,-1.494,0;2.571,-3.5223,0;4.3301,-.5397,0;-.8651,2.5198,0;-10.4264,-1.989,0;-3.4805,.0073,0;-.868,1.5198,0;-7.8173,-.4877,0;-9.5596,-1.4902,0;-4.348,1.5136,0;-6.0845,2.5137,0;.873,1.5041,0;-7.8166,2.5111,0;-4.3406,-.494,0;1.7092,-3.0149,0;3.4699,-.0297,0;-.015,-2.0038,0;1.7436,.9954,0;-7.3807,1.2611,0;-6.0815,-.9915,0;-2.6098,2.0258,0;3.02,-1.7792,0;-2.6093,-.992,0;-.8794,-.998,0;-6.0882,5.0137,0;-5.6541,4.2643,0;-7.3861,4.2618,0;-8.3586,.3979,0;-9.0017,.3998,0;-7.6452,-1.9576,0;-7.3236,-1.4006,0;-9.7218,-.0149,0;-10.0452,-.5695,0;-9.0076,-2.3727,0;-8.3656,-2.3718,0;-1.3622,3.5212,0;-.3622,3.5183,0;-.8607,4.0198,0;-11.5425,-2.0544,0;-11.0437,-2.9211,0;-11.7265,-2.7371,0;-4.8406,-1.4941,0;-3.8406,-1.494,0;-4.3406,-1.994,0;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;-10.177,-2.4224,0;-10.6758,-1.5556,0;-4.3495,2.0136,0;-5.6519,2.7643,0;

Duplicates CHEMBL5193663_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193663_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193663_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193663_p0.sdf

Formula	C₃₄H₃₈Cl₂N₆O₅
MW	681.62
InChIKey	PHVJMXAZIOXFEO-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.72
logP	6.5749
PSA	110.19
MR	196.26
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.26565
PM7_Total_Energy_ev	-7814.63142
PM7_Electronic_Energy_ev	-82528.73566
PM7_Dipole_Debye	3.55437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.173
PM7_LUMO_Energy_ev	-0.722
PM7_COSMO_Area_square_ang	652.01
PM7_COSMO_Volue_cubic_ang	794.44
PM7_Electron_Affinity_ev	0.722
PM7_Ionization_Energy_ev	8.173
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-4.4475
PM7_Electronigativity_ev	4.4475
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	2.6547116158904847
OPENEYE_Name	~{N}-[2-[[3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)-3-methoxy-phenyl]prop-2-enamide
SMILES	c1c(cc(c(c1NC(=O)C=C)Nc2cc3c(cn2)cc(c(=O)n3CC)c4c(c(cc(c4Cl)OC)OC)Cl)OC)N5CCN(CC5)CC
Canonical_SMILES	CCN1CCN(CC1)c1cc(OC)c(c(c1)NC(=O)C=C)Nc1ncc2c(c1)n(CC)c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC
InChI	1/C34H38Cl2N6O5/c1-7-29(43)38-23-15-21(41-12-10-40(8-2)11-13-41)16-27(47-6)33(23)39-28-17-24-20(19-37-28)14-22(34(44)42(24)9-3)30-31(35)25(45-4)18-26(46-5)32(30)36/h7,14-19H,1,8-13H2,2-6H3,(H,37,39)(H,38,43)/f/h38-39H
InChI_3D	1S/C34H38Cl2N6O5/c1-7-29(43)38-23-15-21(41-12-10-40(8-2)11-13-41)16-27(47-6)33(23)39-28-17-24-20(19-37-28)14-22(34(44)42(24)9-3)30-31(35)25(45-4)18-26(46-5)32(30)36/h7,14-19H,1,8-13H2,2-6H3,(H,37,39)(H,38,43)
AuxInfo	1/1/N:21,29,28,31,32,30,22,34,33,26,27,24,25,18,1,2,3,4,5,6,8,19,10,9,13,14,12,17,23,7,15,16,11,20,46,47,35,40,39,38,37,36,42,41,44,45,43/E:(4,5)(10,11)(12,13)(25,26)(31,32)(35,36)(45,46)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d5;;d1s2;d3s6;s1;d10;d2s11;d4;s4;d7s13;s7d14;s3;s6;s7d18;s19;;d21;s22;;;s24;s25;;;;;;s28;s29;s5d17;s9s20s33;s8s24s25;s26s27s34;s11s17;s10s23;d20;d23;s12s30;s13s31;s14s32;s15;s16;s1;s2;s3;s4;s5;s18;s21;s21;s22;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s39;s40;/rC:-6.9477,1.0111,0;-6.08,-.4915,0;-2.6098,1.5258,0;2.5895,-1.5249,0;-2.6098,-.492,0;-1.7434,.0073,0;.8632,-.5049,0;-6.9506,.0111,0;-1.7391,1.0162,0;-6.0831,1.5137,0;-5.2125,1.0111,0;-5.2066,.0059,0;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;-6.0875,4.5137,0;-6.9528,4.0124,0;-6.9513,3.0124,0;-8.6812,.016,0;-7.816,-1.4876,0;-9.5524,-.4853,0;-8.6871,-1.9889,0;-.8622,3.5198,0;-11.2931,-2.4878,0;-4.3406,-1.494,0;2.571,-3.5223,0;4.3301,-.5397,0;-.8651,2.5198,0;-10.4264,-1.989,0;-3.4805,.0073,0;-.868,1.5198,0;-7.8173,-.4877,0;-9.5596,-1.4902,0;-4.348,1.5136,0;-6.0845,2.5137,0;.873,1.5041,0;-7.8166,2.5111,0;-4.3406,-.494,0;1.7092,-3.0149,0;3.4699,-.0297,0;-.015,-2.0038,0;1.7436,.9954,0;-7.3807,1.2611,0;-6.0815,-.9915,0;-2.6098,2.0258,0;3.02,-1.7792,0;-2.6093,-.992,0;-.8794,-.998,0;-6.0882,5.0137,0;-5.6541,4.2643,0;-7.3861,4.2618,0;-8.3586,.3979,0;-9.0017,.3998,0;-7.6452,-1.9576,0;-7.3236,-1.4006,0;-9.7218,-.0149,0;-10.0452,-.5695,0;-9.0076,-2.3727,0;-8.3656,-2.3718,0;-1.3622,3.5212,0;-.3622,3.5183,0;-.8607,4.0198,0;-11.5425,-2.0544,0;-11.0437,-2.9211,0;-11.7265,-2.7371,0;-4.8406,-1.4941,0;-3.8406,-1.494,0;-4.3406,-1.994,0;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;-10.177,-2.4224,0;-10.6758,-1.5556,0;-4.3495,2.0136,0;-5.6519,2.7643,0;
Duplicates	CHEMBL5193663_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193663_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193663_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193663_p0.sdf