CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197307 (2540170)

Formula C₂₇H₂₈N₄O₇S₂

MW 584.66

InChIKey OXNJJQJMUQISOF-OZPCLNHUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.93

logP 4.8973

PSA 185.52

MR 152.584

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.41139

PM7_Total_Energy_ev -6858.51964

PM7_Electronic_Energy_ev -67971.7438

PM7_Dipole_Debye 3.07253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -1.578

PM7_COSMO_Area_square_ang 509.03

PM7_COSMO_Volue_cubic_ang 658.75

PM7_Electron_Affinity_ev 1.578

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 7.055

PM7_Global_Hardness_ev 3.5275

PM7_Global_Softness_ev 0.28348688873139616

PM7_Chemical_Potential_ev -5.1055

PM7_Electronigativity_ev 5.1055

PM7_Back_Donation_Energy_ev -0.881875

PM7_Electrophilicity_ev 3.694703082919915

OPENEYE_Name 2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-~{N}-(3,4,5-trimethoxyphenyl)acetamide

SMILES c1ccc2c(c1)c(=O)n(c(n2)SCC(=O)Nc3cc(c(c(c3)OC)OC)OC)CCc4ccc(cc4)S(=O)(=O)N

Canonical_SMILES COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccc(cc2)S(=O)(=O)N)cc(c1OC)OC

InChI 1/C27H28N4O7S2/c1-36-22-14-18(15-23(37-2)25(22)38-3)29-24(32)16-39-27-30-21-7-5-4-6-20(21)26(33)31(27)13-12-17-8-10-19(11-9-17)40(28,34)35/h4-11,14-15H,12-13,16H2,1-3H3,(H,29,32)(H2,28,34,35)/f/h29H,28H2

InChI_3D 1S/C27H28N4O7S2/c1-36-22-14-18(15-23(37-2)25(22)38-3)29-24(32)16-39-27-30-21-7-5-4-6-20(21)26(33)31(27)13-12-17-8-10-19(11-9-17)40(28,34)35/h4-11,14-15H,12-13,16H2,1-3H3,(H,29,32)(H2,28,34,35)

AuxInfo 1/1/N:22,23,24,1,2,3,6,4,5,7,8,25,27,9,10,26,12,14,18,11,13,15,16,21,17,19,20,30,31,28,29,33,32,34,35,36,37,38,39,40/E:(1,2)(8,9)(10,11)(14,15)(22,23)(34,35)(36,37)/F:m/E:m/CRV:40.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;d3;s4d5;d6s11;d9s10;s9;d10;d15s16;s7d8;s11;;;;;;s12;s21;s25;s13d20;s19s20s27;;s14s21;d19;d21;;;s15s22;s16s23;s17s24;s20s26;s18s30d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s30;s30;s31;/rC:;0,1.0056,0;.8679,-.4977,0;6.0698,-2.4979,0;6.9374,-.9954,0;.8679,1.5135,0;6.9403,-3.0006,0;7.8079,-1.4981,0;6.0716,5.5062,0;4.3366,5.5057,0;1.7371,0,0;6.0728,-1.4979,0;1.7358,1.0056,0;5.2043,5.0084,0;6.0713,6.5114,0;4.3363,6.5109,0;5.2037,7.0188,0;7.8137,-2.5032,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3387,3.5082,0;7.8034,6.5068,0;3.4654,8.008,0;6.0692,8.5191,0;5.2068,-.9978,0;4.3391,2.5082,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;9.5457,-3.5034,0;5.2046,4.0084,0;2.6037,-1.4989,0;3.4726,4.0079,0;8.1797,-3.8693,0;9.1798,-2.1373,0;6.9387,7.0091,0;3.4687,7.008,0;5.2034,8.0188,0;4.3394,1.5082,0;8.6797,-3.0033,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.6364,-2.7473,0;6.9367,-.4954,0;.8679,2.0135,0;6.9388,-3.5006,0;8.2402,-1.2469,0;6.5044,5.2557,0;3.9041,5.2549,0;7.5522,6.0745,0;8.0545,6.9392,0;8.2357,6.2557,0;3.9654,8.0097,0;2.9654,8.0064,0;3.4638,8.508,0;6.3194,8.0862,0;5.8191,8.952,0;6.5022,8.7692,0;4.9567,-1.4308,0;5.4568,-.5648,0;3.8391,2.508,0;4.8391,2.5083,0;4.0908,-.9308,0;4.5908,-.0648,0;9.5457,-4.0034,0;9.9788,-3.2534,0;5.6377,3.7586,0;

Duplicates CHEMBL5197307

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197307.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197307.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197307.sdf

Formula	C₂₇H₂₈N₄O₇S₂
MW	584.66
InChIKey	OXNJJQJMUQISOF-OZPCLNHUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.93
logP	4.8973
PSA	185.52
MR	152.584
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.41139
PM7_Total_Energy_ev	-6858.51964
PM7_Electronic_Energy_ev	-67971.7438
PM7_Dipole_Debye	3.07253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-1.578
PM7_COSMO_Area_square_ang	509.03
PM7_COSMO_Volue_cubic_ang	658.75
PM7_Electron_Affinity_ev	1.578
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	7.055
PM7_Global_Hardness_ev	3.5275
PM7_Global_Softness_ev	0.28348688873139616
PM7_Chemical_Potential_ev	-5.1055
PM7_Electronigativity_ev	5.1055
PM7_Back_Donation_Energy_ev	-0.881875
PM7_Electrophilicity_ev	3.694703082919915
OPENEYE_Name	2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-~{N}-(3,4,5-trimethoxyphenyl)acetamide
SMILES	c1ccc2c(c1)c(=O)n(c(n2)SCC(=O)Nc3cc(c(c(c3)OC)OC)OC)CCc4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccc(cc2)S(=O)(=O)N)cc(c1OC)OC
InChI	1/C27H28N4O7S2/c1-36-22-14-18(15-23(37-2)25(22)38-3)29-24(32)16-39-27-30-21-7-5-4-6-20(21)26(33)31(27)13-12-17-8-10-19(11-9-17)40(28,34)35/h4-11,14-15H,12-13,16H2,1-3H3,(H,29,32)(H2,28,34,35)/f/h29H,28H2
InChI_3D	1S/C27H28N4O7S2/c1-36-22-14-18(15-23(37-2)25(22)38-3)29-24(32)16-39-27-30-21-7-5-4-6-20(21)26(33)31(27)13-12-17-8-10-19(11-9-17)40(28,34)35/h4-11,14-15H,12-13,16H2,1-3H3,(H,29,32)(H2,28,34,35)
AuxInfo	1/1/N:22,23,24,1,2,3,6,4,5,7,8,25,27,9,10,26,12,14,18,11,13,15,16,21,17,19,20,30,31,28,29,33,32,34,35,36,37,38,39,40/E:(1,2)(8,9)(10,11)(14,15)(22,23)(34,35)(36,37)/F:m/E:m/CRV:40.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;d3;s4d5;d6s11;d9s10;s9;d10;d15s16;s7d8;s11;;;;;;s12;s21;s25;s13d20;s19s20s27;;s14s21;d19;d21;;;s15s22;s16s23;s17s24;s20s26;s18s30d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s30;s30;s31;/rC:;0,1.0056,0;.8679,-.4977,0;6.0698,-2.4979,0;6.9374,-.9954,0;.8679,1.5135,0;6.9403,-3.0006,0;7.8079,-1.4981,0;6.0716,5.5062,0;4.3366,5.5057,0;1.7371,0,0;6.0728,-1.4979,0;1.7358,1.0056,0;5.2043,5.0084,0;6.0713,6.5114,0;4.3363,6.5109,0;5.2037,7.0188,0;7.8137,-2.5032,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3387,3.5082,0;7.8034,6.5068,0;3.4654,8.008,0;6.0692,8.5191,0;5.2068,-.9978,0;4.3391,2.5082,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;9.5457,-3.5034,0;5.2046,4.0084,0;2.6037,-1.4989,0;3.4726,4.0079,0;8.1797,-3.8693,0;9.1798,-2.1373,0;6.9387,7.0091,0;3.4687,7.008,0;5.2034,8.0188,0;4.3394,1.5082,0;8.6797,-3.0033,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.6364,-2.7473,0;6.9367,-.4954,0;.8679,2.0135,0;6.9388,-3.5006,0;8.2402,-1.2469,0;6.5044,5.2557,0;3.9041,5.2549,0;7.5522,6.0745,0;8.0545,6.9392,0;8.2357,6.2557,0;3.9654,8.0097,0;2.9654,8.0064,0;3.4638,8.508,0;6.3194,8.0862,0;5.8191,8.952,0;6.5022,8.7692,0;4.9567,-1.4308,0;5.4568,-.5648,0;3.8391,2.508,0;4.8391,2.5083,0;4.0908,-.9308,0;4.5908,-.0648,0;9.5457,-4.0034,0;9.9788,-3.2534,0;5.6377,3.7586,0;
Duplicates	CHEMBL5197307
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197307.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197307.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197307.sdf