CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196478_s0 (2539268)

Formula C₂₈H₂₈Cl₂N₂O₇

MW 575.44

InChIKey ISNPRBWPTTTXOE-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.14

logP 6.0141

PSA 96.84

MR 148.348

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.78958

PM7_Total_Energy_ev -6787.12406

PM7_Electronic_Energy_ev -58173.2773

PM7_Dipole_Debye 8.27576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 575.61

PM7_COSMO_Volue_cubic_ang 638.51

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 3.306183067831449

OPENEYE_Name ~{N}-[(~{E})-(3,4-dichlorophenyl)methyleneamino]-2-[(2~{S})-5-methoxy-2-(3,4,5-trimethoxyphenyl)chroman-7-yl]oxy-acetamide

SMILES c1cc(c(cc1C=NNC(=O)COc2cc3c(c(c2)OC)CCC(O3)c4cc(c(c(c4)OC)OC)OC)Cl)Cl

Canonical_SMILES COc1cc(OCC(=O)N/N=C/c2ccc(c(c2)Cl)Cl)cc2c1CC[C@H](O2)c1cc(OC)c(c(c1)OC)OC

InChI 1/C28H28Cl2N2O7/c1-34-23-12-18(38-15-27(33)32-31-14-16-5-7-20(29)21(30)9-16)13-24-19(23)6-8-22(39-24)17-10-25(35-2)28(37-4)26(11-17)36-3/h5,7,9-14,22H,6,8,15H2,1-4H3,(H,32,33)/f/h32H

InChI_3D 1S/C28H28Cl2N2O7/c1-34-23-12-18(38-15-27(33)32-31-14-16-5-7-20(29)21(30)9-16)13-24-19(23)6-8-22(39-24)17-10-25(35-2)28(37-4)26(11-17)36-3/h5,7,9-14,22H,6,8,15H2,1-4H3,(H,32,33)/b31-14+/t22-/m0/s1

AuxInfo 1/1/N:26,24,25,27,1,21,2,22,3,4,5,7,6,19,28,8,9,14,10,17,18,23,15,11,12,13,20,16,38,39,29,30,31,35,33,34,36,37,32/E:(2,3)(10,11)(25,26)(35,36)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;;d6s10;s4;d5;s6d7;s7d10;d12s13;s2;s3d17;s8;;s10;s21;s9s22;;;;;s20;w19;s20s29;d20;s11s23;s12s24;s13s25;s15s26;s16s27;s14s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s19;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s30;/rC:-4.3181,-3.5073,0;-5.1804,-4.0137,0;-5.1924,-2.0085,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;-4.3196,-2.5073,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;-6.0532,-3.5149,0;-6.0636,-2.5098,0;-3.4551,-2.0047,0;-2.5966,.4979,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;1.8975,4.2437,0;6.4871,4.1598,0;1.7329,-2.7483,0;4.2184,5.536,0;-1.732,1.0005,0;-3.4581,-1.0047,0;-2.5936,-.5021,0;-3.4641,.9953,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;.8671,-2.2478,0;4.8591,4.7683,0;-.8675,1.5031,0;-6.9155,-4.0213,0;-6.9318,-2.0137,0;-3.884,-3.7554,0;-5.1775,-4.5136,0;-5.1931,-1.5085,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;-3.0213,-2.2534,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;1.9845,3.7513,0;1.8106,4.7361,0;1.4052,4.1568,0;6.0183,4.3335,0;6.956,3.9862,0;6.6608,4.6287,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-1.9833,1.4328,0;-1.4807,.5682,0;-2.1598,-.7508,0;

Duplicates CHEMBL5196478_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196478_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196478_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196478_s0.sdf

Formula	C₂₈H₂₈Cl₂N₂O₇
MW	575.44
InChIKey	ISNPRBWPTTTXOE-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.14
logP	6.0141
PSA	96.84
MR	148.348
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.78958
PM7_Total_Energy_ev	-6787.12406
PM7_Electronic_Energy_ev	-58173.2773
PM7_Dipole_Debye	8.27576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	575.61
PM7_COSMO_Volue_cubic_ang	638.51
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	3.306183067831449
OPENEYE_Name	~{N}-[(~{E})-(3,4-dichlorophenyl)methyleneamino]-2-[(2~{S})-5-methoxy-2-(3,4,5-trimethoxyphenyl)chroman-7-yl]oxy-acetamide
SMILES	c1cc(c(cc1C=NNC(=O)COc2cc3c(c(c2)OC)CCC(O3)c4cc(c(c(c4)OC)OC)OC)Cl)Cl
Canonical_SMILES	COc1cc(OCC(=O)N/N=C/c2ccc(c(c2)Cl)Cl)cc2c1CC[C@H](O2)c1cc(OC)c(c(c1)OC)OC
InChI	1/C28H28Cl2N2O7/c1-34-23-12-18(38-15-27(33)32-31-14-16-5-7-20(29)21(30)9-16)13-24-19(23)6-8-22(39-24)17-10-25(35-2)28(37-4)26(11-17)36-3/h5,7,9-14,22H,6,8,15H2,1-4H3,(H,32,33)/f/h32H
InChI_3D	1S/C28H28Cl2N2O7/c1-34-23-12-18(38-15-27(33)32-31-14-16-5-7-20(29)21(30)9-16)13-24-19(23)6-8-22(39-24)17-10-25(35-2)28(37-4)26(11-17)36-3/h5,7,9-14,22H,6,8,15H2,1-4H3,(H,32,33)/b31-14+/t22-/m0/s1
AuxInfo	1/1/N:26,24,25,27,1,21,2,22,3,4,5,7,6,19,28,8,9,14,10,17,18,23,15,11,12,13,20,16,38,39,29,30,31,35,33,34,36,37,32/E:(2,3)(10,11)(25,26)(35,36)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s1d3;d4s5;;d6s10;s4;d5;s6d7;s7d10;d12s13;s2;s3d17;s8;;s10;s21;s9s22;;;;;s20;w19;s20s29;d20;s11s23;s12s24;s13s25;s15s26;s16s27;s14s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s19;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s30;/rC:-4.3181,-3.5073,0;-5.1804,-4.0137,0;-5.1924,-2.0085,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;-4.3196,-2.5073,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;-6.0532,-3.5149,0;-6.0636,-2.5098,0;-3.4551,-2.0047,0;-2.5966,.4979,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;1.8975,4.2437,0;6.4871,4.1598,0;1.7329,-2.7483,0;4.2184,5.536,0;-1.732,1.0005,0;-3.4581,-1.0047,0;-2.5936,-.5021,0;-3.4641,.9953,0;2.6052,1.5109,0;2.8823,4.4176,0;6.1398,3.2221,0;.8671,-2.2478,0;4.8591,4.7683,0;-.8675,1.5031,0;-6.9155,-4.0213,0;-6.9318,-2.0137,0;-3.884,-3.7554,0;-5.1775,-4.5136,0;-5.1931,-1.5085,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;-3.0213,-2.2534,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;1.9845,3.7513,0;1.8106,4.7361,0;1.4052,4.1568,0;6.0183,4.3335,0;6.956,3.9862,0;6.6608,4.6287,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-1.9833,1.4328,0;-1.4807,.5682,0;-2.1598,-.7508,0;
Duplicates	CHEMBL5196478_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196478_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196478_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196478_s0.sdf