CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187365_s0 (2529272)

Formula C₂₉H₃₁BrN₂O₇

MW 599.48

InChIKey QLNADEOIPMTHFI-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 2

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 6.9

logP 5.8599

PSA 96.84

MR 150.835

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.11842

PM7_Total_Energy_ev -6639.36988

PM7_Electronic_Energy_ev -59128.00043

PM7_Dipole_Debye 3.87942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 579.05

PM7_COSMO_Volue_cubic_ang 642.11

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 2.8413253056234717

OPENEYE_Name ~{N}-[(~{E})-1-(4-bromophenyl)ethylideneamino]-2-[(2~{S})-5-methoxy-2-(3,4,5-trimethoxyphenyl)chroman-7-yl]oxy-acetamide

SMILES c1cc(ccc1C(=NNC(=O)COc2cc3c(c(c2)OC)CCC(O3)c4cc(c(c(c4)OC)OC)OC)C)Br

Canonical_SMILES COc1cc(OCC(=O)N/N=C(/c2ccc(cc2)Br)C)cc2c1CC[C@H](O2)c1cc(OC)c(c(c1)OC)OC

InChI 1/C29H31BrN2O7/c1-17(18-6-8-20(30)9-7-18)31-32-28(33)16-38-21-14-24(34-2)22-10-11-23(39-25(22)15-21)19-12-26(35-3)29(37-5)27(13-19)36-4/h6-9,12-15,23H,10-11,16H2,1-5H3,(H,32,33)/f/h32H

InChI_3D 1S/C29H31BrN2O7/c1-17(18-6-8-20(30)9-7-18)31-32-28(33)16-38-21-14-24(34-2)22-10-11-23(39-25(22)15-21)19-12-26(35-3)29(37-5)27(13-19)36-4/h6-9,12-15,23H,10-11,16H2,1-5H3,(H,32,33)/b31-17+/t23-/m0/s1

AuxInfo 1/1/N:24,27,25,26,28,1,2,3,4,21,22,5,6,8,7,29,19,9,10,18,15,11,23,16,12,13,14,20,17,39,30,31,32,36,34,35,37,38,33/E:(3,4)(6,7)(8,9)(12,13)(26,27)(35,36)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;;d7s11;s5;d6;s7d8;s8d11;d13s14;s3d4;s9;;s11;s21;s10s22;s19;;;;;s20;w19;s20s30;d20;s12s23;s13s25;s14s26;s16s27;s17s28;s15s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s31;/rC:-5.1857,-2.0073,0;-4.3137,-3.5073,0;-6.0547,-2.5125,0;-5.1827,-4.0125,0;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;-6.0577,-3.5177,0;-3.4551,-2.0047,0;-2.5966,.4979,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.5876,-2.5021,0;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;-6.9222,-4.0203,0;-5.1865,-1.5073,0;-3.8796,-3.7553,0;-6.4878,-2.2626,0;-5.1798,-4.5125,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-2.8363,-2.9358,0;-2.3389,-2.0683,0;-2.1538,-2.7508,0;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 CHEMBL5187365_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187365_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187365_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187365_s0.sdf

Formula	C₂₉H₃₁BrN₂O₇
MW	599.48
InChIKey	QLNADEOIPMTHFI-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	2
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	6.9
logP	5.8599
PSA	96.84
MR	150.835
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.11842
PM7_Total_Energy_ev	-6639.36988
PM7_Electronic_Energy_ev	-59128.00043
PM7_Dipole_Debye	3.87942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	579.05
PM7_COSMO_Volue_cubic_ang	642.11
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	2.8413253056234717
OPENEYE_Name	~{N}-[(~{E})-1-(4-bromophenyl)ethylideneamino]-2-[(2~{S})-5-methoxy-2-(3,4,5-trimethoxyphenyl)chroman-7-yl]oxy-acetamide
SMILES	c1cc(ccc1C(=NNC(=O)COc2cc3c(c(c2)OC)CCC(O3)c4cc(c(c(c4)OC)OC)OC)C)Br
Canonical_SMILES	COc1cc(OCC(=O)N/N=C(/c2ccc(cc2)Br)C)cc2c1CC[C@H](O2)c1cc(OC)c(c(c1)OC)OC
InChI	1/C29H31BrN2O7/c1-17(18-6-8-20(30)9-7-18)31-32-28(33)16-38-21-14-24(34-2)22-10-11-23(39-25(22)15-21)19-12-26(35-3)29(37-5)27(13-19)36-4/h6-9,12-15,23H,10-11,16H2,1-5H3,(H,32,33)/f/h32H
InChI_3D	1S/C29H31BrN2O7/c1-17(18-6-8-20(30)9-7-18)31-32-28(33)16-38-21-14-24(34-2)22-10-11-23(39-25(22)15-21)19-12-26(35-3)29(37-5)27(13-19)36-4/h6-9,12-15,23H,10-11,16H2,1-5H3,(H,32,33)/b31-17+/t23-/m0/s1
AuxInfo	1/1/N:24,27,25,26,28,1,2,3,4,21,22,5,6,8,7,29,19,9,10,18,15,11,23,16,12,13,14,20,17,39,30,31,32,36,34,35,37,38,33/E:(3,4)(6,7)(8,9)(12,13)(26,27)(35,36)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;;d7s11;s5;d6;s7d8;s8d11;d13s14;s3d4;s9;;s11;s21;s10s22;s19;;;;;s20;w19;s20s30;d20;s12s23;s13s25;s14s26;s16s27;s17s28;s15s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s31;/rC:-5.1857,-2.0073,0;-4.3137,-3.5073,0;-6.0547,-2.5125,0;-5.1827,-4.0125,0;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;-6.0577,-3.5177,0;-3.4551,-2.0047,0;-2.5966,.4979,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.5876,-2.5021,0;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;-6.9222,-4.0203,0;-5.1865,-1.5073,0;-3.8796,-3.7553,0;-6.4878,-2.2626,0;-5.1798,-4.5125,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-2.8363,-2.9358,0;-2.3389,-2.0683,0;-2.1538,-2.7508,0;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	CHEMBL5187365_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187365_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187365_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187365_s0.sdf