CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189122 (2531165)

Formula C₃₁H₃₀Cl₂N₄O₄

MW 593.51

InChIKey RMMPBHNGMQADKO-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 75

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 6.36

logP 7.8251

PSA 94.48

MR 165.974

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.46326

PM7_Total_Energy_ev -6671.38444

PM7_Electronic_Energy_ev -68633.75961

PM7_Dipole_Debye 0.62067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev -0.936

PM7_COSMO_Area_square_ang 539.25

PM7_COSMO_Volue_cubic_ang 699.02

PM7_Electron_Affinity_ev 0.936

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -4.834

PM7_Electronigativity_ev 4.834

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 2.9973776295536174

OPENEYE_Name ~{N}-[2-[[1-cyclopentyl-3-(2,6-dichloro-3,5-dimethoxy-phenyl)-2-oxo-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)n3C4CCCC4)c5c(c(cc(c5Cl)OC)OC)Cl)C

Canonical_SMILES C=CC(=O)Nc1cccc(c1Nc1ncc2c(c1)n(C1CCCC1)c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC)C

InChI 1/C31H30Cl2N4O4/c1-5-26(38)35-21-12-8-9-17(2)30(21)36-25-14-22-18(16-34-25)13-20(31(39)37(22)19-10-6-7-11-19)27-28(32)23(40-3)15-24(41-4)29(27)33/h5,8-9,12-16,19H,1,6-7,10-11H2,2-4H3,(H,34,36)(H,35,38)/f/h35-36H

InChI_3D 1S/C31H30Cl2N4O4/c1-5-26(38)35-21-12-8-9-17(2)30(21)36-25-14-22-18(16-34-25)13-20(31(39)37(22)19-10-6-7-11-19)27-28(32)23(40-3)15-24(41-4)29(27)33/h5,8-9,12-16,19H,1,6-7,10-11H2,2-4H3,(H,34,36)(H,35,38)

AuxInfo 1/1/N:21,29,30,31,22,24,25,1,2,26,27,3,18,4,5,6,9,7,28,19,11,10,13,14,17,23,8,15,16,12,20,40,41,32,35,34,33,37,36,38,39/E:(3,4)(6,7)(10,11)(23,24)(28,29)(32,33)(40,41)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;;s2;d4s7;d3;d9s11;d5;s5;d8s13;s8d14;s4;s7;s8d18;s19;;d21;s22;;s24;s24;s25;s26s27;s9;;;s6d17;s10s20s28;s12s17;s11s23;d20;d23;s13s30;s14s31;s15;s16;s1;s2;s3;s4;s5;s6;s18;s21;s21;s22;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s34;s35;/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;.5405,4.0742,0;-.2008,4.7479,0;.1311,3.1603,0;-1.072,4.2479,0;-.8629,3.2698,0;-4.9979,-.871,0;2.571,-3.5223,0;4.3301,-.5397,0;-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;-.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;.8359,4.4776,0;.9728,3.8229,0;-.4933,5.1533,0;.1721,5.081,0;.6062,3.0043,0;.0252,2.6717,0;-1.5475,4.0935,0;-1.2747,4.705,0;-1.3602,3.218,0;-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;-4.3495,2.0136,0;-6.3102,2.3815,0;

Duplicates CHEMBL5189122

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189122.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189122.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189122.sdf

Formula	C₃₁H₃₀Cl₂N₄O₄
MW	593.51
InChIKey	RMMPBHNGMQADKO-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	75
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	6.36
logP	7.8251
PSA	94.48
MR	165.974
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.46326
PM7_Total_Energy_ev	-6671.38444
PM7_Electronic_Energy_ev	-68633.75961
PM7_Dipole_Debye	0.62067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	-0.936
PM7_COSMO_Area_square_ang	539.25
PM7_COSMO_Volue_cubic_ang	699.02
PM7_Electron_Affinity_ev	0.936
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-4.834
PM7_Electronigativity_ev	4.834
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	2.9973776295536174
OPENEYE_Name	~{N}-[2-[[1-cyclopentyl-3-(2,6-dichloro-3,5-dimethoxy-phenyl)-2-oxo-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)n3C4CCCC4)c5c(c(cc(c5Cl)OC)OC)Cl)C
Canonical_SMILES	C=CC(=O)Nc1cccc(c1Nc1ncc2c(c1)n(C1CCCC1)c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC)C
InChI	1/C31H30Cl2N4O4/c1-5-26(38)35-21-12-8-9-17(2)30(21)36-25-14-22-18(16-34-25)13-20(31(39)37(22)19-10-6-7-11-19)27-28(32)23(40-3)15-24(41-4)29(27)33/h5,8-9,12-16,19H,1,6-7,10-11H2,2-4H3,(H,34,36)(H,35,38)/f/h35-36H
InChI_3D	1S/C31H30Cl2N4O4/c1-5-26(38)35-21-12-8-9-17(2)30(21)36-25-14-22-18(16-34-25)13-20(31(39)37(22)19-10-6-7-11-19)27-28(32)23(40-3)15-24(41-4)29(27)33/h5,8-9,12-16,19H,1,6-7,10-11H2,2-4H3,(H,34,36)(H,35,38)
AuxInfo	1/1/N:21,29,30,31,22,24,25,1,2,26,27,3,18,4,5,6,9,7,28,19,11,10,13,14,17,23,8,15,16,12,20,40,41,32,35,34,33,37,36,38,39/E:(3,4)(6,7)(10,11)(23,24)(28,29)(32,33)(40,41)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;;s2;d4s7;d3;d9s11;d5;s5;d8s13;s8d14;s4;s7;s8d18;s19;;d21;s22;;s24;s24;s25;s26s27;s9;;;s6d17;s10s20s28;s12s17;s11s23;d20;d23;s13s30;s14s31;s15;s16;s1;s2;s3;s4;s5;s6;s18;s21;s21;s22;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s34;s35;/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;.5405,4.0742,0;-.2008,4.7479,0;.1311,3.1603,0;-1.072,4.2479,0;-.8629,3.2698,0;-4.9979,-.871,0;2.571,-3.5223,0;4.3301,-.5397,0;-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;-.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;.8359,4.4776,0;.9728,3.8229,0;-.4933,5.1533,0;.1721,5.081,0;.6062,3.0043,0;.0252,2.6717,0;-1.5475,4.0935,0;-1.2747,4.705,0;-1.3602,3.218,0;-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;-4.3495,2.0136,0;-6.3102,2.3815,0;
Duplicates	CHEMBL5189122
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189122.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189122.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189122.sdf