CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192577 (2534976)

Formula C₂₆H₂₁N₃O₄S

MW 471.53

InChIKey VMJDNGBZCRWPBU-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 5.8623

PSA 111.78

MR 134.316

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.32407

PM7_Total_Energy_ev -5391.1169

PM7_Electronic_Energy_ev -47834.40425

PM7_Dipole_Debye 7.91192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -1.54

PM7_COSMO_Area_square_ang 443.61

PM7_COSMO_Volue_cubic_ang 543.01

PM7_Electron_Affinity_ev 1.54

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 7.231

PM7_Global_Hardness_ev 3.6155

PM7_Global_Softness_ev 0.27658691743880515

PM7_Chemical_Potential_ev -5.1555

PM7_Electronigativity_ev 5.1555

PM7_Back_Donation_Energy_ev -0.903875

PM7_Electrophilicity_ev 3.675726766698935

OPENEYE_Name 4-[(4-anilinoquinazolin-2-yl)sulfanylmethyl]-6,7-dimethoxy-chromen-2-one

SMILES c1ccc(cc1)Nc2c3ccccc3nc(n2)SCc4c5cc(c(cc5oc(=O)c4)OC)OC

Canonical_SMILES COc1cc2c(CSc3nc(Nc4ccccc4)c4c(n3)cccc4)cc(=O)oc2cc1OC

InChI 1/C26H21N3O4S/c1-31-22-13-19-16(12-24(30)33-21(19)14-23(22)32-2)15-34-26-28-20-11-7-6-10-18(20)25(29-26)27-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3,(H,27,28,29)/f/h27H

InChI_3D 1S/C26H21N3O4S/c1-31-22-13-19-16(12-24(30)33-21(19)14-23(22)32-2)15-34-26-28-20-11-7-6-10-18(20)25(29-26)27-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3,(H,27,28,29)

AuxInfo 1/1/N:24,25,1,4,5,2,3,8,9,6,7,21,10,11,26,22,15,12,13,14,16,17,18,23,19,20,29,27,28,30,32,33,31,34/E:(4,5)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d6;d10;d7s12;d8s9;d11s13;s10;s11d17;s12;;;s13d21;s21;;;s22;s14d20;d19s20;s15s19;d23;s16s23;s17s24;s18s25;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s24;s24;s24;s25;s25;s25;s26;s26;s29;/rC:5.2107,-3.0043,0;;0,1.0056,0;5.2137,-2.0043,0;4.3461,-3.5068,0;.8679,-.4977,0;.8679,1.5135,0;4.3432,-1.5016,0;3.4756,-3.0041,0;2.6041,3.5083,0;2.598,5.5198,0;1.7371,0,0;3.4706,4.0075,0;1.7358,1.0056,0;3.4697,-1.999,0;3.4689,5.0144,0;1.7346,4.0034,0;1.7315,5.0091,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2107,4.0104,0;4.3387,3.5082,0;5.2089,5.0174,0;.0026,3.9956,0;.8564,6.5038,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0746,5.5181,0;4.3352,5.5223,0;.8709,3.4995,0;.8625,5.5038,0;4.3394,1.5082,0;5.6437,-3.2543,0;-.4326,-.2506,0;-.4337,1.2543,0;5.6471,-1.7549,0;4.3467,-4.0068,0;.8677,-.9977,0;.8679,2.0135,0;4.3447,-1.0016,0;3.0433,-3.2553,0;2.6054,3.0083,0;2.5963,6.0198,0;5.6438,3.7606,0;.2506,4.4297,0;-.2455,3.5615,0;-.4316,4.2436,0;.3564,6.5008,0;1.3564,6.5068,0;.8534,7.0038,0;3.8391,2.508,0;4.8391,2.5083,0;2.1707,-1.7489,0;

Duplicates CHEMBL5192577

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192577.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192577.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192577.sdf

Formula	C₂₆H₂₁N₃O₄S
MW	471.53
InChIKey	VMJDNGBZCRWPBU-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	5.8623
PSA	111.78
MR	134.316
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.32407
PM7_Total_Energy_ev	-5391.1169
PM7_Electronic_Energy_ev	-47834.40425
PM7_Dipole_Debye	7.91192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-1.54
PM7_COSMO_Area_square_ang	443.61
PM7_COSMO_Volue_cubic_ang	543.01
PM7_Electron_Affinity_ev	1.54
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	7.231
PM7_Global_Hardness_ev	3.6155
PM7_Global_Softness_ev	0.27658691743880515
PM7_Chemical_Potential_ev	-5.1555
PM7_Electronigativity_ev	5.1555
PM7_Back_Donation_Energy_ev	-0.903875
PM7_Electrophilicity_ev	3.675726766698935
OPENEYE_Name	4-[(4-anilinoquinazolin-2-yl)sulfanylmethyl]-6,7-dimethoxy-chromen-2-one
SMILES	c1ccc(cc1)Nc2c3ccccc3nc(n2)SCc4c5cc(c(cc5oc(=O)c4)OC)OC
Canonical_SMILES	COc1cc2c(CSc3nc(Nc4ccccc4)c4c(n3)cccc4)cc(=O)oc2cc1OC
InChI	1/C26H21N3O4S/c1-31-22-13-19-16(12-24(30)33-21(19)14-23(22)32-2)15-34-26-28-20-11-7-6-10-18(20)25(29-26)27-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3,(H,27,28,29)/f/h27H
InChI_3D	1S/C26H21N3O4S/c1-31-22-13-19-16(12-24(30)33-21(19)14-23(22)32-2)15-34-26-28-20-11-7-6-10-18(20)25(29-26)27-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3,(H,27,28,29)
AuxInfo	1/1/N:24,25,1,4,5,2,3,8,9,6,7,21,10,11,26,22,15,12,13,14,16,17,18,23,19,20,29,27,28,30,32,33,31,34/E:(4,5)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d6;d10;d7s12;d8s9;d11s13;s10;s11d17;s12;;;s13d21;s21;;;s22;s14d20;d19s20;s15s19;d23;s16s23;s17s24;s18s25;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s24;s24;s24;s25;s25;s25;s26;s26;s29;/rC:5.2107,-3.0043,0;;0,1.0056,0;5.2137,-2.0043,0;4.3461,-3.5068,0;.8679,-.4977,0;.8679,1.5135,0;4.3432,-1.5016,0;3.4756,-3.0041,0;2.6041,3.5083,0;2.598,5.5198,0;1.7371,0,0;3.4706,4.0075,0;1.7358,1.0056,0;3.4697,-1.999,0;3.4689,5.0144,0;1.7346,4.0034,0;1.7315,5.0091,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2107,4.0104,0;4.3387,3.5082,0;5.2089,5.0174,0;.0026,3.9956,0;.8564,6.5038,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;6.0746,5.5181,0;4.3352,5.5223,0;.8709,3.4995,0;.8625,5.5038,0;4.3394,1.5082,0;5.6437,-3.2543,0;-.4326,-.2506,0;-.4337,1.2543,0;5.6471,-1.7549,0;4.3467,-4.0068,0;.8677,-.9977,0;.8679,2.0135,0;4.3447,-1.0016,0;3.0433,-3.2553,0;2.6054,3.0083,0;2.5963,6.0198,0;5.6438,3.7606,0;.2506,4.4297,0;-.2455,3.5615,0;-.4316,4.2436,0;.3564,6.5008,0;1.3564,6.5068,0;.8534,7.0038,0;3.8391,2.508,0;4.8391,2.5083,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5192577
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192577.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192577.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192577.sdf