CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186071 (2527898)

Formula C₃₆H₃₈Cl₂N₄O₆

MW 693.63

InChIKey JNCBNHZSVJSRHY-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

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 2

XLogP3 0

XLogP 6.04

logP 7.3524

PSA 104.15

MR 193.667

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.76578

PM7_Total_Energy_ev -7983.37442

PM7_Electronic_Energy_ev -85171.23043

PM7_Dipole_Debye 5.82122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 641.73

PM7_COSMO_Volue_cubic_ang 809.53

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 3.116572623473181

OPENEYE_Name ~{N}-[5-[3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-4-methoxy-2-[(2~{S})-8-oxa-2-azaspiro[4.5]decan-2-yl]phenyl]prop-2-enamide

SMILES c1c(c(cc(c1NC(=O)C=C)N2CCC3(C2)CCOCC3)OC)c4cc5c(cn4)cc(c(=O)n5CC)c6c(c(cc(c6Cl)OC)OC)Cl

Canonical_SMILES C=CC(=O)Nc1cc(c(cc1N1CCC2(C1)CCOCC2)OC)c1ncc2c(c1)n(CC)c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC

InChI 1/C36H38Cl2N4O6/c1-6-31(43)40-25-15-22(28(45-3)17-27(25)41-11-8-36(20-41)9-12-48-13-10-36)24-16-26-21(19-39-24)14-23(35(44)42(26)7-2)32-33(37)29(46-4)18-30(47-5)34(32)38/h6,14-19H,1,7-13,20H2,2-5H3,(H,40,43)/f/h40H

InChI_3D 1S/C36H38Cl2N4O6/c1-6-31(43)40-25-15-22(28(45-3)17-27(25)41-11-8-36(20-41)9-12-48-13-10-36)24-16-26-21(19-39-24)14-23(35(44)42(26)7-2)32-33(37)29(46-4)18-30(47-5)34(32)38/h6,14-19H,1,7-13,20H2,2-5H3,(H,40,43)

AuxInfo 1/1/N:21,32,33,34,35,22,36,24,25,26,27,29,30,18,1,3,2,4,5,28,7,6,19,17,11,10,9,12,13,14,23,8,15,16,20,31,47,48,37,40,39,38,42,41,44,45,46,43/E:(4,5)(9,10)(12,13)(29,30)(33,34)(37,38)(46,47)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d5;;s2;d3s7;s1d9;d2s6;d4;s4;d8s13;s8d14;s3s6;s7;s8d18;s19;;d21;s22;;;;s24;;s25;s26;s24s25s26s28;;;;;s32;s5d17;s10s20s36;s9s27s28;s11s23;d20;d23;s29s30;s12s33;s13s34;s14s35;s15;s16;s1;s2;s3;s4;s5;s18;s21;s21;s22;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s40;/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;-8.688,4.6108,0;-9.61,2.8283,0;-9.7811,4.5635,0;-7.7013,4.3996,0;-8.5196,2.9869,0;-10.6141,2.7293,0;-10.7852,4.4645,0;-9.1938,3.7377,0;-.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;-11.2043,3.5443,0;-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;-9.1445,4.8149,0;-8.5328,5.0861,0;-9.126,2.703,0;-9.6487,2.3298,0;-9.9152,5.0452,0;-9.3298,4.7787,0;-7.6483,4.8968,0;-7.2013,4.3989,0;-8.2702,2.5536,0;-8.9245,2.6936,0;-10.4786,2.248,0;-11.0642,2.5116,0;-11.2694,4.5892,0;-10.7468,4.963,0;-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 CHEMBL5186071

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186071.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186071.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186071.sdf

Formula	C₃₆H₃₈Cl₂N₄O₆
MW	693.63
InChIKey	JNCBNHZSVJSRHY-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
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	2
XLogP3	0
XLogP	6.04
logP	7.3524
PSA	104.15
MR	193.667
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.76578
PM7_Total_Energy_ev	-7983.37442
PM7_Electronic_Energy_ev	-85171.23043
PM7_Dipole_Debye	5.82122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	641.73
PM7_COSMO_Volue_cubic_ang	809.53
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	3.116572623473181
OPENEYE_Name	~{N}-[5-[3-(2,6-dichloro-3,5-dimethoxy-phenyl)-1-ethyl-2-oxo-1,6-naphthyridin-7-yl]-4-methoxy-2-[(2~{S})-8-oxa-2-azaspiro[4.5]decan-2-yl]phenyl]prop-2-enamide
SMILES	c1c(c(cc(c1NC(=O)C=C)N2CCC3(C2)CCOCC3)OC)c4cc5c(cn4)cc(c(=O)n5CC)c6c(c(cc(c6Cl)OC)OC)Cl
Canonical_SMILES	C=CC(=O)Nc1cc(c(cc1N1CCC2(C1)CCOCC2)OC)c1ncc2c(c1)n(CC)c(=O)c(c2)c1c(Cl)c(OC)cc(c1Cl)OC
InChI	1/C36H38Cl2N4O6/c1-6-31(43)40-25-15-22(28(45-3)17-27(25)41-11-8-36(20-41)9-12-48-13-10-36)24-16-26-21(19-39-24)14-23(35(44)42(26)7-2)32-33(37)29(46-4)18-30(47-5)34(32)38/h6,14-19H,1,7-13,20H2,2-5H3,(H,40,43)/f/h40H
InChI_3D	1S/C36H38Cl2N4O6/c1-6-31(43)40-25-15-22(28(45-3)17-27(25)41-11-8-36(20-41)9-12-48-13-10-36)24-16-26-21(19-39-24)14-23(35(44)42(26)7-2)32-33(37)29(46-4)18-30(47-5)34(32)38/h6,14-19H,1,7-13,20H2,2-5H3,(H,40,43)
AuxInfo	1/1/N:21,32,33,34,35,22,36,24,25,26,27,29,30,18,1,3,2,4,5,28,7,6,19,17,11,10,9,12,13,14,23,8,15,16,20,31,47,48,37,40,39,38,42,41,44,45,46,43/E:(4,5)(9,10)(12,13)(29,30)(33,34)(37,38)(46,47)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d5;;s2;d3s7;s1d9;d2s6;d4;s4;d8s13;s8d14;s3s6;s7;s8d18;s19;;d21;s22;;;;s24;;s25;s26;s24s25s26s28;;;;;s32;s5d17;s10s20s36;s9s27s28;s11s23;d20;d23;s29s30;s12s33;s13s34;s14s35;s15;s16;s1;s2;s3;s4;s5;s18;s21;s21;s22;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s40;/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;-8.688,4.6108,0;-9.61,2.8283,0;-9.7811,4.5635,0;-7.7013,4.3996,0;-8.5196,2.9869,0;-10.6141,2.7293,0;-10.7852,4.4645,0;-9.1938,3.7377,0;-.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;-11.2043,3.5443,0;-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;-9.1445,4.8149,0;-8.5328,5.0861,0;-9.126,2.703,0;-9.6487,2.3298,0;-9.9152,5.0452,0;-9.3298,4.7787,0;-7.6483,4.8968,0;-7.2013,4.3989,0;-8.2702,2.5536,0;-8.9245,2.6936,0;-10.4786,2.248,0;-11.0642,2.5116,0;-11.2694,4.5892,0;-10.7468,4.963,0;-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	CHEMBL5186071
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186071.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186071.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186071.sdf