CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190929 (2533194)

Formula C₂₇H₂₅IN₄O₇

MW 644.42

InChIKey ZSEXFQSYEZSXJE-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.68

logP 3.217

PSA 129.89

MR 154.852

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.41361

PM7_Total_Energy_ev -6688.54906

PM7_Electronic_Energy_ev -61850.3191

PM7_Dipole_Debye 2.02285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.336

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 534.65

PM7_COSMO_Volue_cubic_ang 630.54

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 8.336

PM7_Energy_Gap_ev 7.196

PM7_Global_Hardness_ev 3.598

PM7_Global_Softness_ev 0.27793218454697055

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -0.8995

PM7_Electrophilicity_ev 3.1196003335186213

OPENEYE_Name ~{N}-(5-iodo-2,4-dimethoxy-phenyl)-2-[3-[2-(4-methoxyanilino)-2-oxo-ethyl]-2,4-dioxo-quinazolin-1-yl]acetamide

SMILES c1ccc2c(c1)c(=O)n(c(=O)n2CC(=O)Nc3cc(c(cc3OC)OC)I)CC(=O)Nc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)NC(=O)Cn1c(=O)c2ccccc2n(c1=O)CC(=O)Nc1cc(I)c(cc1OC)OC

InChI 1/C27H25IN4O7/c1-37-17-10-8-16(9-11-17)29-24(33)15-32-26(35)18-6-4-5-7-21(18)31(27(32)36)14-25(34)30-20-12-19(28)22(38-2)13-23(20)39-3/h4-13H,14-15H2,1-3H3,(H,29,33)(H,30,34)/f/h29-30H

InChI_3D 1S/C27H25IN4O7/c1-37-17-10-8-16(9-11-17)29-24(33)15-32-26(35)18-6-4-5-7-21(18)31(27(32)36)14-25(34)30-20-12-19(28)22(38-2)13-23(20)39-3/h4-13H,14-15H2,1-3H3,(H,29,33)(H,30,34)

AuxInfo 1/1/N:23,25,24,1,2,3,4,5,6,7,8,9,10,26,27,13,15,11,18,14,12,17,16,22,21,19,20,39,30,31,28,29,35,34,32,33,36,38,37/E:(8,9)(10,11)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOIHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;d4s11;s5d6;d9;s7d8;d10s14;s10;s9d17;s11;;;;;;;s21;s22;s12s20s26;s19s20s27;s13s22;s14s21;d19;d20;d21;d22;s15s23;s16s24;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s31;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.9359,-1.998,0;7.8035,-.4955,0;7.8063,-2.5006,0;8.674,-.9982,0;2.5921,6.2662,0;.8499,7.2589,0;1.7371,0,0;1.7358,1.0056,0;6.9388,-.998,0;1.7236,5.7599,0;8.6798,-2.0033,0;.857,6.2589,0;1.7183,7.7651,0;2.5938,7.2713,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5958,3.5123,0;5.2068,-.9978,0;9.5457,-3.5034,0;-.0028,4.7553,0;.8416,9.2589,0;2.5985,2.5123,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;6.0728,-.4979,0;1.7284,4.0099,0;2.6037,-1.4989,0;4.3394,1.5082,0;3.4604,4.0146,0;5.2067,-1.9978,0;9.5458,-2.5034,0;-.007,5.7553,0;1.7112,8.7651,0;3.4577,7.7749,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;6.5025,-2.2473,0;7.8028,.0045,0;7.8048,-3.0006,0;9.1062,-.7469,0;3.0254,6.0167,0;.4155,7.5064,0;9.0457,-3.5033,0;10.0457,-3.5034,0;9.5457,-4.0034,0;.4972,4.7573,0;-.5028,4.7532,0;-.0007,4.2553,0;.5947,8.8241,0;1.0886,9.6937,0;.4069,9.5058,0;3.0985,2.5137,0;2.0985,2.5109,0;4.0908,-.9308,0;4.5908,-.0648,0;6.0729,.0021,0;1.2961,3.7588,0;

Duplicates CHEMBL5190929;CHEMBL5222272

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190929.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190929.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190929.sdf

Formula	C₂₇H₂₅IN₄O₇
MW	644.42
InChIKey	ZSEXFQSYEZSXJE-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.68
logP	3.217
PSA	129.89
MR	154.852
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.41361
PM7_Total_Energy_ev	-6688.54906
PM7_Electronic_Energy_ev	-61850.3191
PM7_Dipole_Debye	2.02285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.336
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	534.65
PM7_COSMO_Volue_cubic_ang	630.54
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	8.336
PM7_Energy_Gap_ev	7.196
PM7_Global_Hardness_ev	3.598
PM7_Global_Softness_ev	0.27793218454697055
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-0.8995
PM7_Electrophilicity_ev	3.1196003335186213
OPENEYE_Name	~{N}-(5-iodo-2,4-dimethoxy-phenyl)-2-[3-[2-(4-methoxyanilino)-2-oxo-ethyl]-2,4-dioxo-quinazolin-1-yl]acetamide
SMILES	c1ccc2c(c1)c(=O)n(c(=O)n2CC(=O)Nc3cc(c(cc3OC)OC)I)CC(=O)Nc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)Cn1c(=O)c2ccccc2n(c1=O)CC(=O)Nc1cc(I)c(cc1OC)OC
InChI	1/C27H25IN4O7/c1-37-17-10-8-16(9-11-17)29-24(33)15-32-26(35)18-6-4-5-7-21(18)31(27(32)36)14-25(34)30-20-12-19(28)22(38-2)13-23(20)39-3/h4-13H,14-15H2,1-3H3,(H,29,33)(H,30,34)/f/h29-30H
InChI_3D	1S/C27H25IN4O7/c1-37-17-10-8-16(9-11-17)29-24(33)15-32-26(35)18-6-4-5-7-21(18)31(27(32)36)14-25(34)30-20-12-19(28)22(38-2)13-23(20)39-3/h4-13H,14-15H2,1-3H3,(H,29,33)(H,30,34)
AuxInfo	1/1/N:23,25,24,1,2,3,4,5,6,7,8,9,10,26,27,13,15,11,18,14,12,17,16,22,21,19,20,39,30,31,28,29,35,34,32,33,36,38,37/E:(8,9)(10,11)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOIHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;d4s11;s5d6;d9;s7d8;d10s14;s10;s9d17;s11;;;;;;;s21;s22;s12s20s26;s19s20s27;s13s22;s14s21;d19;d20;d21;d22;s15s23;s16s24;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s31;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.9359,-1.998,0;7.8035,-.4955,0;7.8063,-2.5006,0;8.674,-.9982,0;2.5921,6.2662,0;.8499,7.2589,0;1.7371,0,0;1.7358,1.0056,0;6.9388,-.998,0;1.7236,5.7599,0;8.6798,-2.0033,0;.857,6.2589,0;1.7183,7.7651,0;2.5938,7.2713,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5958,3.5123,0;5.2068,-.9978,0;9.5457,-3.5034,0;-.0028,4.7553,0;.8416,9.2589,0;2.5985,2.5123,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;6.0728,-.4979,0;1.7284,4.0099,0;2.6037,-1.4989,0;4.3394,1.5082,0;3.4604,4.0146,0;5.2067,-1.9978,0;9.5458,-2.5034,0;-.007,5.7553,0;1.7112,8.7651,0;3.4577,7.7749,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;6.5025,-2.2473,0;7.8028,.0045,0;7.8048,-3.0006,0;9.1062,-.7469,0;3.0254,6.0167,0;.4155,7.5064,0;9.0457,-3.5033,0;10.0457,-3.5034,0;9.5457,-4.0034,0;.4972,4.7573,0;-.5028,4.7532,0;-.0007,4.2553,0;.5947,8.8241,0;1.0886,9.6937,0;.4069,9.5058,0;3.0985,2.5137,0;2.0985,2.5109,0;4.0908,-.9308,0;4.5908,-.0648,0;6.0729,.0021,0;1.2961,3.7588,0;
Duplicates	CHEMBL5190929;CHEMBL5222272
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190929.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190929.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190929.sdf