CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187278 (2529175)

Formula C₂₇H₂₇Cl₂N₇O₄

MW 584.46

InChIKey ZSFMBQSSYLMYRO-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.08

logP 5.801

PSA 115.78

MR 157.368

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.89768

PM7_Total_Energy_ev -6696.18131

PM7_Electronic_Energy_ev -69866.57554

PM7_Dipole_Debye 3.61999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.009

PM7_LUMO_Energy_ev -1.073

PM7_COSMO_Area_square_ang 473.75

PM7_COSMO_Volue_cubic_ang 653.57

PM7_Electron_Affinity_ev 1.073

PM7_Ionization_Energy_ev 8.009

PM7_Energy_Gap_ev 6.936

PM7_Global_Hardness_ev 3.468

PM7_Global_Softness_ev 0.28835063437139563

PM7_Chemical_Potential_ev -4.541

PM7_Electronigativity_ev 4.541

PM7_Back_Donation_Energy_ev -0.867

PM7_Electrophilicity_ev 2.9729932237600925

OPENEYE_Name 4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-~{N}-(2-methoxy-4-morpholino-phenyl)-1,3,5-triazin-2-amine

SMILES c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)Nc4ccc(cc4OC)N5CCOCC5

Canonical_SMILES COc1cc(ccc1Nc1ncnc(n1)c1cccnc1Nc1c(Cl)c(OC)cc(c1Cl)OC)N1CCOCC1

InChI 1/C27H27Cl2N7O4/c1-37-19-13-16(36-9-11-40-12-10-36)6-7-18(19)33-27-32-15-31-26(35-27)17-5-4-8-30-25(17)34-24-22(28)20(38-2)14-21(39-3)23(24)29/h4-8,13-15H,9-12H2,1-3H3,(H,30,34)(H,31,32,33,35)/f/h33-34H

InChI_3D 1S/C27H27Cl2N7O4/c1-37-19-13-16(36-9-11-40-12-10-36)6-7-18(19)33-27-32-15-31-26(35-27)17-5-4-8-30-25(17)34-24-22(28)20(38-2)14-21(39-3)23(24)29/h4-8,13-15H,9-12H2,1-3H3,(H,30,34)(H,31,32,33,35)

AuxInfo 1/1/N:25,26,27,1,2,3,4,7,21,22,23,24,5,6,8,10,9,11,13,14,15,16,17,12,18,19,20,39,40,28,29,30,34,33,31,32,36,37,38,35/E:(2,3)(9,10)(11,12)(20,21)(22,23)(28,29)(38,39)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;;s2;s3d5;s4;;s5d11;d6;s6;d12s14;s12d15;d9;s9;;;;s21;s22;;;;d7s18;d8s19;s8d20;d19s20;s10s21s22;s12s18;s11s20;s23s24;s13s25;s14s26;s15s27;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s33;s34;/rC:-.8675,.4975,0;;-.0095,-2.991,0;.8588,-2.4948,0;.8471,-4.5,0;1.7528,5.0052,0;-.8675,1.5027,0;3.4679,-.0063,0;.8675,.4975,0;-.0197,-3.991,0;1.7256,-3.0038,0;1.7379,3.0001,0;1.7242,-4.009,0;2.6144,4.4976,0;.8793,4.5078,0;2.6114,3.4976,0;.8675,3.5027,0;.8675,1.5027,0;1.7328,-.0038,0;2.5982,-1.5076,0;-.896,-5.4833,0;-1.7502,-3.9732,0;-1.7709,-5.9783,0;-2.6252,-4.4681,0;2.5791,-5.5153,0;4.3464,4.4874,0;-.8527,4.5231,0;0,2.0104,0;2.5981,.4975,0;3.4724,-1.0115,0;1.7284,-1.0038,0;-.8901,-4.4833,0;1.735,2.0001,0;2.5938,-2.5076,0;-2.6399,-5.4732,0;2.5865,-4.5153,0;3.4834,4.9925,0;.0178,5.0154,0;3.4752,2.9937,0;-.0015,3.0078,0;-1.3001,.2469,0;0,-.5,0;-.4406,-2.7378,0;.8618,-1.9948,0;.842,-4.9999,0;1.7565,5.5052,0;-1.3012,1.7514,0;3.9006,.2443,0;-.403,-5.3999,0;-.7287,-5.9545,0;-2.0679,-3.5871,0;-1.4248,-3.5937,0;-1.4521,-6.3635,0;-2.0942,-6.3597,0;-3.1186,-4.5487,0;-2.7911,-3.9965,0;2.0792,-5.5116,0;3.0791,-5.519,0;2.5755,-6.0153,0;4.0939,4.0559,0;4.599,4.9189,0;4.778,4.2348,0;-.6065,4.0879,0;-1.0988,4.9583,0;-1.2879,4.277,0;2.1673,1.7489,0;3.0258,-2.7595,0;

Duplicates CHEMBL5187278

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187278.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187278.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187278.sdf

Formula	C₂₇H₂₇Cl₂N₇O₄
MW	584.46
InChIKey	ZSFMBQSSYLMYRO-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.08
logP	5.801
PSA	115.78
MR	157.368
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.89768
PM7_Total_Energy_ev	-6696.18131
PM7_Electronic_Energy_ev	-69866.57554
PM7_Dipole_Debye	3.61999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.009
PM7_LUMO_Energy_ev	-1.073
PM7_COSMO_Area_square_ang	473.75
PM7_COSMO_Volue_cubic_ang	653.57
PM7_Electron_Affinity_ev	1.073
PM7_Ionization_Energy_ev	8.009
PM7_Energy_Gap_ev	6.936
PM7_Global_Hardness_ev	3.468
PM7_Global_Softness_ev	0.28835063437139563
PM7_Chemical_Potential_ev	-4.541
PM7_Electronigativity_ev	4.541
PM7_Back_Donation_Energy_ev	-0.867
PM7_Electrophilicity_ev	2.9729932237600925
OPENEYE_Name	4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-~{N}-(2-methoxy-4-morpholino-phenyl)-1,3,5-triazin-2-amine
SMILES	c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)Nc4ccc(cc4OC)N5CCOCC5
Canonical_SMILES	COc1cc(ccc1Nc1ncnc(n1)c1cccnc1Nc1c(Cl)c(OC)cc(c1Cl)OC)N1CCOCC1
InChI	1/C27H27Cl2N7O4/c1-37-19-13-16(36-9-11-40-12-10-36)6-7-18(19)33-27-32-15-31-26(35-27)17-5-4-8-30-25(17)34-24-22(28)20(38-2)14-21(39-3)23(24)29/h4-8,13-15H,9-12H2,1-3H3,(H,30,34)(H,31,32,33,35)/f/h33-34H
InChI_3D	1S/C27H27Cl2N7O4/c1-37-19-13-16(36-9-11-40-12-10-36)6-7-18(19)33-27-32-15-31-26(35-27)17-5-4-8-30-25(17)34-24-22(28)20(38-2)14-21(39-3)23(24)29/h4-8,13-15H,9-12H2,1-3H3,(H,30,34)(H,31,32,33,35)
AuxInfo	1/1/N:25,26,27,1,2,3,4,7,21,22,23,24,5,6,8,10,9,11,13,14,15,16,17,12,18,19,20,39,40,28,29,30,34,33,31,32,36,37,38,35/E:(2,3)(9,10)(11,12)(20,21)(22,23)(28,29)(38,39)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;;s2;s3d5;s4;;s5d11;d6;s6;d12s14;s12d15;d9;s9;;;;s21;s22;;;;d7s18;d8s19;s8d20;d19s20;s10s21s22;s12s18;s11s20;s23s24;s13s25;s14s26;s15s27;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s33;s34;/rC:-.8675,.4975,0;;-.0095,-2.991,0;.8588,-2.4948,0;.8471,-4.5,0;1.7528,5.0052,0;-.8675,1.5027,0;3.4679,-.0063,0;.8675,.4975,0;-.0197,-3.991,0;1.7256,-3.0038,0;1.7379,3.0001,0;1.7242,-4.009,0;2.6144,4.4976,0;.8793,4.5078,0;2.6114,3.4976,0;.8675,3.5027,0;.8675,1.5027,0;1.7328,-.0038,0;2.5982,-1.5076,0;-.896,-5.4833,0;-1.7502,-3.9732,0;-1.7709,-5.9783,0;-2.6252,-4.4681,0;2.5791,-5.5153,0;4.3464,4.4874,0;-.8527,4.5231,0;0,2.0104,0;2.5981,.4975,0;3.4724,-1.0115,0;1.7284,-1.0038,0;-.8901,-4.4833,0;1.735,2.0001,0;2.5938,-2.5076,0;-2.6399,-5.4732,0;2.5865,-4.5153,0;3.4834,4.9925,0;.0178,5.0154,0;3.4752,2.9937,0;-.0015,3.0078,0;-1.3001,.2469,0;0,-.5,0;-.4406,-2.7378,0;.8618,-1.9948,0;.842,-4.9999,0;1.7565,5.5052,0;-1.3012,1.7514,0;3.9006,.2443,0;-.403,-5.3999,0;-.7287,-5.9545,0;-2.0679,-3.5871,0;-1.4248,-3.5937,0;-1.4521,-6.3635,0;-2.0942,-6.3597,0;-3.1186,-4.5487,0;-2.7911,-3.9965,0;2.0792,-5.5116,0;3.0791,-5.519,0;2.5755,-6.0153,0;4.0939,4.0559,0;4.599,4.9189,0;4.778,4.2348,0;-.6065,4.0879,0;-1.0988,4.9583,0;-1.2879,4.277,0;2.1673,1.7489,0;3.0258,-2.7595,0;
Duplicates	CHEMBL5187278
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187278.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187278.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187278.sdf