CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199744 (2542739)

Formula C₃₈H₃₇N₃O₈

MW 663.73

InChIKey NEULWXHNPCZDTF-JGQOHXQGNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 7.15

logP 6.4428

PSA 111.53

MR 185.492

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.68083

PM7_Total_Energy_ev -8082.51231

PM7_Electronic_Energy_ev -78410.80482

PM7_Dipole_Debye 6.17775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.062

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 688.27

PM7_COSMO_Volue_cubic_ang 776.55

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 8.062

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -4.309

PM7_Electronigativity_ev 4.309

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 2.473685185185185

OPENEYE_Name 3-methoxy-~{N}-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1-methyl-imidazol-2-yl]-4-[(3,4,5-trimethoxyphenyl)methoxy]benzamide

SMILES C(#Cc1c(nc(n1C)NC(=O)c2ccc(c(c2)OC)OCc3cc(c(c(c3)OC)OC)OC)c4ccc(cc4)OC)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)c1nc(n(c1C#Cc1ccc(cc1)OC)C)NC(=O)c1ccc(c(c1)OC)OCc1cc(OC)c(c(c1)OC)OC

InChI 1/C38H37N3O8/c1-41-30(18-10-24-8-14-28(43-2)15-9-24)35(26-11-16-29(44-3)17-12-26)39-38(41)40-37(42)27-13-19-31(32(22-27)45-4)49-23-25-20-33(46-5)36(48-7)34(21-25)47-6/h8-9,11-17,19-22H,23H2,1-7H3,(H,39,40,42)/f/h40H

InChI_3D 1S/C38H37N3O8/c1-41-30(18-10-24-8-14-28(43-2)15-9-24)35(26-11-16-29(44-3)17-12-26)39-38(41)40-37(42)27-13-19-31(32(22-27)45-4)49-23-25-20-33(46-5)36(48-7)34(21-25)47-6/h8-9,11-17,19-22H,23H2,1-7H3,(H,39,40,42)

AuxInfo 1/1/N:31,32,33,34,35,36,37,3,4,1,5,6,7,8,9,10,11,2,12,14,15,13,38,16,20,18,19,21,22,17,23,24,25,26,28,27,30,29,39,41,40,42,43,44,45,46,47,48,49/E:(5,6)(8,9)(11,12)(14,15)(16,17)(20,21)(33,34)(46,47)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;;d3;s4;d5;s6;d7;;;;s1s3d4;s2;s5d6;s7d13;d14s15;s8d9;s10d11;s12;s13d23;s14;d15;d25s26;d17s18;;s19;;;;;;;;s20;s28d29;s17s29s31;s29s30;d30;s21s32;s22s33;s24s34;s25s35;s26s36;s27s37;s23s38;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s41;/rC:-1.9024,.6173,0;-.9512,.3087,0;-3.5945,.2544,0;-3.059,1.9046,0;.1258,-2.6731,0;-1.2765,-1.6514,0;3.9424,2.571,0;-4.5506,.5646,0;-4.0151,2.2149,0;-.4661,-3.4855,0;-1.8684,-2.4638,0;4.8925,2.8829,0;4.4788,.9209,0;6.2524,5.1446,0;7.9506,4.7891,0;-2.8535,.926,0;;-.2824,-1.7601,0;3.7317,1.5934,0;6.9995,4.4799,0;-4.7658,1.5465,0;-1.4662,-3.385,0;5.6396,2.2104,0;5.4366,1.2259,0;6.4583,6.1284,0;8.1565,5.7729,0;7.4115,6.4476,0;.3065,-.9519,0;1.6196,0,0;2.7803,1.2856,0;.8057,1.5907,0;-6.4598,1.1857,0;-1.6495,-5.1073,0;5.972,-.4213,0;4.762,6.4783,0;9.3153,7.0602,0;6.8712,8.0932,0;6.7946,3.5011,0;1.3079,-.9519,0;.8072,.5907,0;2.5711,.3078,0;2.038,1.9557,0;-5.7169,1.8551,0;-2.0551,-4.1933,0;6.1798,.5569,0;5.7112,6.7931,0;9.1075,6.0821,0;7.6164,7.4264,0;6.5897,2.5223,0;-3.4896,-.2345,0;-2.6871,2.2388,0;.6231,-2.7253,0;-1.4786,-1.1941,0;3.5708,2.9055,0;-4.9211,.2288,0;-4.1178,2.7042,0;-.262,-3.942,0;-2.3654,-2.4094,0;4.9957,3.3721,0;4.3735,.4321,0;5.7775,4.9879,0;8.3227,4.4551,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-6.1251,.8143,0;-6.7945,1.5571,0;-6.8313,.851,0;-2.1066,-5.3101,0;-1.1925,-4.9046,0;-1.4468,-5.5644,0;5.4829,-.3174,0;6.4611,-.5252,0;5.8681,-.9104,0;4.9194,6.0037,0;4.6046,6.9529,0;4.2874,6.321,0;8.8263,7.1641,0;9.8044,6.9563,0;9.4192,7.5493,0;6.5378,7.7206,0;7.2046,8.4658,0;6.4986,8.4267,0;7.284,3.3986,0;6.3052,3.6035,0;2.9422,-.0273,0;

Duplicates CHEMBL5199744

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199744.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199744.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199744.sdf

Formula	C₃₈H₃₇N₃O₈
MW	663.73
InChIKey	NEULWXHNPCZDTF-JGQOHXQGNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	7.15
logP	6.4428
PSA	111.53
MR	185.492
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.68083
PM7_Total_Energy_ev	-8082.51231
PM7_Electronic_Energy_ev	-78410.80482
PM7_Dipole_Debye	6.17775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.062
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	688.27
PM7_COSMO_Volue_cubic_ang	776.55
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	8.062
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-4.309
PM7_Electronigativity_ev	4.309
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	2.473685185185185
OPENEYE_Name	3-methoxy-~{N}-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]-1-methyl-imidazol-2-yl]-4-[(3,4,5-trimethoxyphenyl)methoxy]benzamide
SMILES	C(#Cc1c(nc(n1C)NC(=O)c2ccc(c(c2)OC)OCc3cc(c(c(c3)OC)OC)OC)c4ccc(cc4)OC)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)c1nc(n(c1C#Cc1ccc(cc1)OC)C)NC(=O)c1ccc(c(c1)OC)OCc1cc(OC)c(c(c1)OC)OC
InChI	1/C38H37N3O8/c1-41-30(18-10-24-8-14-28(43-2)15-9-24)35(26-11-16-29(44-3)17-12-26)39-38(41)40-37(42)27-13-19-31(32(22-27)45-4)49-23-25-20-33(46-5)36(48-7)34(21-25)47-6/h8-9,11-17,19-22H,23H2,1-7H3,(H,39,40,42)/f/h40H
InChI_3D	1S/C38H37N3O8/c1-41-30(18-10-24-8-14-28(43-2)15-9-24)35(26-11-16-29(44-3)17-12-26)39-38(41)40-37(42)27-13-19-31(32(22-27)45-4)49-23-25-20-33(46-5)36(48-7)34(21-25)47-6/h8-9,11-17,19-22H,23H2,1-7H3,(H,39,40,42)
AuxInfo	1/1/N:31,32,33,34,35,36,37,3,4,1,5,6,7,8,9,10,11,2,12,14,15,13,38,16,20,18,19,21,22,17,23,24,25,26,28,27,30,29,39,41,40,42,43,44,45,46,47,48,49/E:(5,6)(8,9)(11,12)(14,15)(16,17)(20,21)(33,34)(46,47)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;;d3;s4;d5;s6;d7;;;;s1s3d4;s2;s5d6;s7d13;d14s15;s8d9;s10d11;s12;s13d23;s14;d15;d25s26;d17s18;;s19;;;;;;;;s20;s28d29;s17s29s31;s29s30;d30;s21s32;s22s33;s24s34;s25s35;s26s36;s27s37;s23s38;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s41;/rC:-1.9024,.6173,0;-.9512,.3087,0;-3.5945,.2544,0;-3.059,1.9046,0;.1258,-2.6731,0;-1.2765,-1.6514,0;3.9424,2.571,0;-4.5506,.5646,0;-4.0151,2.2149,0;-.4661,-3.4855,0;-1.8684,-2.4638,0;4.8925,2.8829,0;4.4788,.9209,0;6.2524,5.1446,0;7.9506,4.7891,0;-2.8535,.926,0;;-.2824,-1.7601,0;3.7317,1.5934,0;6.9995,4.4799,0;-4.7658,1.5465,0;-1.4662,-3.385,0;5.6396,2.2104,0;5.4366,1.2259,0;6.4583,6.1284,0;8.1565,5.7729,0;7.4115,6.4476,0;.3065,-.9519,0;1.6196,0,0;2.7803,1.2856,0;.8057,1.5907,0;-6.4598,1.1857,0;-1.6495,-5.1073,0;5.972,-.4213,0;4.762,6.4783,0;9.3153,7.0602,0;6.8712,8.0932,0;6.7946,3.5011,0;1.3079,-.9519,0;.8072,.5907,0;2.5711,.3078,0;2.038,1.9557,0;-5.7169,1.8551,0;-2.0551,-4.1933,0;6.1798,.5569,0;5.7112,6.7931,0;9.1075,6.0821,0;7.6164,7.4264,0;6.5897,2.5223,0;-3.4896,-.2345,0;-2.6871,2.2388,0;.6231,-2.7253,0;-1.4786,-1.1941,0;3.5708,2.9055,0;-4.9211,.2288,0;-4.1178,2.7042,0;-.262,-3.942,0;-2.3654,-2.4094,0;4.9957,3.3721,0;4.3735,.4321,0;5.7775,4.9879,0;8.3227,4.4551,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-6.1251,.8143,0;-6.7945,1.5571,0;-6.8313,.851,0;-2.1066,-5.3101,0;-1.1925,-4.9046,0;-1.4468,-5.5644,0;5.4829,-.3174,0;6.4611,-.5252,0;5.8681,-.9104,0;4.9194,6.0037,0;4.6046,6.9529,0;4.2874,6.321,0;8.8263,7.1641,0;9.8044,6.9563,0;9.4192,7.5493,0;6.5378,7.7206,0;7.2046,8.4658,0;6.4986,8.4267,0;7.284,3.3986,0;6.3052,3.6035,0;2.9422,-.0273,0;
Duplicates	CHEMBL5199744
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199744.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199744.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199744.sdf