CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188086 (2530027)

Formula C₃₃H₃₂Cl₂N₄O₆

MW 651.55

InChIKey NRWSYGLMFNILAU-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.81

logP 6.323

PSA 104.15

MR 179.506

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.17858

PM7_Total_Energy_ev -7532.97402

PM7_Electronic_Energy_ev -76704.29759

PM7_Dipole_Debye 5.42432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -1.092

PM7_COSMO_Area_square_ang 597.26

PM7_COSMO_Volue_cubic_ang 741.72

PM7_Electron_Affinity_ev 1.092

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 7.439

PM7_Global_Hardness_ev 3.7195

PM7_Global_Softness_ev 0.2688533405027557

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -0.929875

PM7_Electrophilicity_ev 3.112048964914639

OPENEYE_Name ~{N}-[5-[3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-4-methoxy-2-[(1~{R},4~{R},5~{S})-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide

SMILES c1c(c(cc(c1NC(=O)C=C)N2CC3CC2CO3)OC)c4cc5c(cn4)cc(c(=O)n5CC)c6c(c(cc(c6Cl)OC)OC)Cl

Canonical_SMILES C=CC(=O)Nc1cc(c(cc1N1C[C@H]2C[C@@H]1CO2)OC)c1ncc2c(c1)n(CC)c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC

InChI 1/C33H32Cl2N4O6/c1-6-29(40)37-23-10-20(26(42-3)12-25(23)39-15-19-9-18(39)16-45-19)22-11-24-17(14-36-22)8-21(33(41)38(24)7-2)30-31(34)27(43-4)13-28(44-5)32(30)35/h6,8,10-14,18-19H,1,7,9,15-16H2,2-5H3,(H,37,40)/f/h37H

InChI_3D 1S/C33H32Cl2N4O6/c1-6-29(40)37-23-10-20(26(42-3)12-25(23)39-15-19-9-18(39)16-45-19)22-11-24-17(14-36-22)8-21(33(41)38(24)7-2)30-31(34)27(43-4)13-28(44-5)32(30)35/h6,8,10-14,18-19H,1,7,9,15-16H2,2-5H3,(H,37,40)/t18-,19-/m1/s1

AuxInfo 1/1/N:21,29,30,31,32,22,33,18,24,1,3,2,4,5,25,26,7,27,28,6,19,17,11,10,9,12,13,14,23,8,15,16,20,44,45,34,37,35,36,39,38,41,42,43,40/E:(4,5)(27,28)(31,32)(34,35)(43,44)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d5;;s2;d3s7;s1d9;d2s6;d4;s4;d8s13;s8d14;s3s6;s7;s8d18;s19;;d21;s22;;;;s24s26;s24s25;;;;;s29;s5d17;s10s20s33;s9s25s27;s11s23;d20;d23;s26s28;s12s30;s13s31;s14s32;s15;s16;s1;s2;s3;s4;s5;s18;s21;s21;s22;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s37;/rC:-4.348,2.5188,0;-6.083,1.5136,0;-2.6098,1.5258,0;2.5895,-1.5249,0;-2.6098,-.492,0;-4.348,1.5136,0;-1.7434,.0073,0;.8632,-.5049,0;-6.083,2.5188,0;-1.7391,1.0162,0;-5.2155,3.0163,0;-5.2155,1.0059,0;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;-5.2156,6.0163,0;-4.3495,5.5163,0;-4.3495,4.5163,0;-8.6784,4.2881,0;-8.4822,2.8927,0;-8.466,4.9235,0;-7.601,4.4216,0;-9.3635,3.4023,0;-.8622,3.5198,0;-6.0815,-.4941,0;2.571,-3.5223,0;4.3301,-.5397,0;-.8651,2.5198,0;-3.4805,.0073,0;-.868,1.5198,0;-7.5973,3.396,0;-5.2155,4.0163,0;.873,1.5041,0;-3.4835,4.0163,0;-9.3509,4.4202,0;-5.2155,.0059,0;1.7092,-3.0149,0;3.4699,-.0297,0;-.015,-2.0038,0;1.7436,.9954,0;-3.9154,2.7695,0;-6.5167,1.2649,0;-2.6098,2.0258,0;3.02,-1.7792,0;-2.6093,-.992,0;-.8794,-.998,0;-5.2156,6.5163,0;-5.6486,5.7663,0;-3.9165,5.7663,0;-9.1394,4.4817,0;-8.6101,4.7834,0;-8.1626,2.5083,0;-8.8046,2.5105,0;-8.7854,5.3081,0;-8.1432,5.3053,0;-7.1682,4.672,0;-9.7982,3.1551,0;-1.3622,3.5212,0;-.3622,3.5183,0;-.8607,4.0198,0;-6.3315,-.0611,0;-5.8315,-.9271,0;-6.5145,-.7441,0;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;-5.6485,4.2663,0;

Duplicates CHEMBL5188086

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188086.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188086.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188086.sdf

Formula	C₃₃H₃₂Cl₂N₄O₆
MW	651.55
InChIKey	NRWSYGLMFNILAU-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.81
logP	6.323
PSA	104.15
MR	179.506
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.17858
PM7_Total_Energy_ev	-7532.97402
PM7_Electronic_Energy_ev	-76704.29759
PM7_Dipole_Debye	5.42432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-1.092
PM7_COSMO_Area_square_ang	597.26
PM7_COSMO_Volue_cubic_ang	741.72
PM7_Electron_Affinity_ev	1.092
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	7.439
PM7_Global_Hardness_ev	3.7195
PM7_Global_Softness_ev	0.2688533405027557
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-0.929875
PM7_Electrophilicity_ev	3.112048964914639
OPENEYE_Name	~{N}-[5-[3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-4-methoxy-2-[(1~{R},4~{R},5~{S})-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide
SMILES	c1c(c(cc(c1NC(=O)C=C)N2CC3CC2CO3)OC)c4cc5c(cn4)cc(c(=O)n5CC)c6c(c(cc(c6Cl)OC)OC)Cl
Canonical_SMILES	C=CC(=O)Nc1cc(c(cc1N1C[C@H]2C[C@@H]1CO2)OC)c1ncc2c(c1)n(CC)c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC
InChI	1/C33H32Cl2N4O6/c1-6-29(40)37-23-10-20(26(42-3)12-25(23)39-15-19-9-18(39)16-45-19)22-11-24-17(14-36-22)8-21(33(41)38(24)7-2)30-31(34)27(43-4)13-28(44-5)32(30)35/h6,8,10-14,18-19H,1,7,9,15-16H2,2-5H3,(H,37,40)/f/h37H
InChI_3D	1S/C33H32Cl2N4O6/c1-6-29(40)37-23-10-20(26(42-3)12-25(23)39-15-19-9-18(39)16-45-19)22-11-24-17(14-36-22)8-21(33(41)38(24)7-2)30-31(34)27(43-4)13-28(44-5)32(30)35/h6,8,10-14,18-19H,1,7,9,15-16H2,2-5H3,(H,37,40)/t18-,19-/m1/s1
AuxInfo	1/1/N:21,29,30,31,32,22,33,18,24,1,3,2,4,5,25,26,7,27,28,6,19,17,11,10,9,12,13,14,23,8,15,16,20,44,45,34,37,35,36,39,38,41,42,43,40/E:(4,5)(27,28)(31,32)(34,35)(43,44)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d5;;s2;d3s7;s1d9;d2s6;d4;s4;d8s13;s8d14;s3s6;s7;s8d18;s19;;d21;s22;;;;s24s26;s24s25;;;;;s29;s5d17;s10s20s33;s9s25s27;s11s23;d20;d23;s26s28;s12s30;s13s31;s14s32;s15;s16;s1;s2;s3;s4;s5;s18;s21;s21;s22;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s37;/rC:-4.348,2.5188,0;-6.083,1.5136,0;-2.6098,1.5258,0;2.5895,-1.5249,0;-2.6098,-.492,0;-4.348,1.5136,0;-1.7434,.0073,0;.8632,-.5049,0;-6.083,2.5188,0;-1.7391,1.0162,0;-5.2155,3.0163,0;-5.2155,1.0059,0;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;-5.2156,6.0163,0;-4.3495,5.5163,0;-4.3495,4.5163,0;-8.6784,4.2881,0;-8.4822,2.8927,0;-8.466,4.9235,0;-7.601,4.4216,0;-9.3635,3.4023,0;-.8622,3.5198,0;-6.0815,-.4941,0;2.571,-3.5223,0;4.3301,-.5397,0;-.8651,2.5198,0;-3.4805,.0073,0;-.868,1.5198,0;-7.5973,3.396,0;-5.2155,4.0163,0;.873,1.5041,0;-3.4835,4.0163,0;-9.3509,4.4202,0;-5.2155,.0059,0;1.7092,-3.0149,0;3.4699,-.0297,0;-.015,-2.0038,0;1.7436,.9954,0;-3.9154,2.7695,0;-6.5167,1.2649,0;-2.6098,2.0258,0;3.02,-1.7792,0;-2.6093,-.992,0;-.8794,-.998,0;-5.2156,6.5163,0;-5.6486,5.7663,0;-3.9165,5.7663,0;-9.1394,4.4817,0;-8.6101,4.7834,0;-8.1626,2.5083,0;-8.8046,2.5105,0;-8.7854,5.3081,0;-8.1432,5.3053,0;-7.1682,4.672,0;-9.7982,3.1551,0;-1.3622,3.5212,0;-.3622,3.5183,0;-.8607,4.0198,0;-6.3315,-.0611,0;-5.8315,-.9271,0;-6.5145,-.7441,0;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;-5.6485,4.2663,0;
Duplicates	CHEMBL5188086
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188086.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188086.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188086.sdf