CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199553 (2542532)

Formula C₂₄H₁₇N₃O₃S

MW 427.48

InChIKey JPXBXAAJWVRQQI-LNNLXFCONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 5.5507

PSA 113.55

MR 123.355

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.90784

PM7_Total_Energy_ev -4796.8861

PM7_Electronic_Energy_ev -41831.46648

PM7_Dipole_Debye 3.18547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.595

PM7_LUMO_Energy_ev -1.385

PM7_COSMO_Area_square_ang 383.46

PM7_COSMO_Volue_cubic_ang 492.39

PM7_Electron_Affinity_ev 1.385

PM7_Ionization_Energy_ev 8.595

PM7_Energy_Gap_ev 7.21

PM7_Global_Hardness_ev 3.605

PM7_Global_Softness_ev 0.27739251040221913

PM7_Chemical_Potential_ev -4.99

PM7_Electronigativity_ev 4.99

PM7_Back_Donation_Energy_ev -0.90125

PM7_Electrophilicity_ev 3.4535506241331486

OPENEYE_Name 4-[(4-anilinoquinazolin-2-yl)sulfanylmethyl]-7-hydroxy-chromen-2-one

SMILES c1ccc(cc1)Nc2c3ccccc3nc(n2)SCc4c5ccc(cc5oc(=O)c4)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)cc2CSc1nc(Nc2ccccc2)c2c(n1)cccc2

InChI 1/C24H17N3O3S/c28-17-10-11-18-15(12-22(29)30-21(18)13-17)14-31-24-26-20-9-5-4-8-19(20)23(27-24)25-16-6-2-1-3-7-16/h1-13,28H,14H2,(H,25,26,27)/f/h25H

InChI_3D 1S/C24H17N3O3S/c28-17-10-11-18-15(12-22(29)30-21(18)13-17)14-31-24-26-20-9-5-4-8-19(20)23(27-24)25-16-6-2-1-3-7-16/h1-13,28H,14H2,(H,25,26,27)

AuxInfo 1/1/N:1,4,5,2,3,9,10,6,8,11,7,21,12,24,22,16,18,14,13,15,17,23,19,20,27,25,26,30,28,29,31/E:(2,3)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;s4;d5;d7;;d6;s7;d8s13;d9s10;s12d14;s11d12;s13;;;s14d21;s21;s22;s15d20;d19s20;s16s19;d23;s17s23;s18;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s24;s24;s27;s30;/rC:5.2107,-3.0043,0;;0,1.0056,0;5.2137,-2.0043,0;4.3461,-3.5068,0;.8679,-.4977,0;2.6041,3.5083,0;.8679,1.5135,0;4.3432,-1.5016,0;3.4756,-3.0041,0;1.7346,4.0034,0;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;1.7315,5.0091,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2107,4.0104,0;4.3387,3.5082,0;5.2089,5.0174,0;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;.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;2.6054,3.0083,0;.8679,2.0135,0;4.3447,-1.0016,0;3.0433,-3.2553,0;1.3027,3.7514,0;2.5963,6.0198,0;5.6438,3.7606,0;4.8391,2.5083,0;3.8391,2.508,0;2.1707,-1.7489,0;.431,5.2512,0;

Duplicates CHEMBL5199553

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199553.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199553.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199553.sdf

Formula	C₂₄H₁₇N₃O₃S
MW	427.48
InChIKey	JPXBXAAJWVRQQI-LNNLXFCONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	5.5507
PSA	113.55
MR	123.355
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.90784
PM7_Total_Energy_ev	-4796.8861
PM7_Electronic_Energy_ev	-41831.46648
PM7_Dipole_Debye	3.18547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.595
PM7_LUMO_Energy_ev	-1.385
PM7_COSMO_Area_square_ang	383.46
PM7_COSMO_Volue_cubic_ang	492.39
PM7_Electron_Affinity_ev	1.385
PM7_Ionization_Energy_ev	8.595
PM7_Energy_Gap_ev	7.21
PM7_Global_Hardness_ev	3.605
PM7_Global_Softness_ev	0.27739251040221913
PM7_Chemical_Potential_ev	-4.99
PM7_Electronigativity_ev	4.99
PM7_Back_Donation_Energy_ev	-0.90125
PM7_Electrophilicity_ev	3.4535506241331486
OPENEYE_Name	4-[(4-anilinoquinazolin-2-yl)sulfanylmethyl]-7-hydroxy-chromen-2-one
SMILES	c1ccc(cc1)Nc2c3ccccc3nc(n2)SCc4c5ccc(cc5oc(=O)c4)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)cc2CSc1nc(Nc2ccccc2)c2c(n1)cccc2
InChI	1/C24H17N3O3S/c28-17-10-11-18-15(12-22(29)30-21(18)13-17)14-31-24-26-20-9-5-4-8-19(20)23(27-24)25-16-6-2-1-3-7-16/h1-13,28H,14H2,(H,25,26,27)/f/h25H
InChI_3D	1S/C24H17N3O3S/c28-17-10-11-18-15(12-22(29)30-21(18)13-17)14-31-24-26-20-9-5-4-8-19(20)23(27-24)25-16-6-2-1-3-7-16/h1-13,28H,14H2,(H,25,26,27)
AuxInfo	1/1/N:1,4,5,2,3,9,10,6,8,11,7,21,12,24,22,16,18,14,13,15,17,23,19,20,27,25,26,30,28,29,31/E:(2,3)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;s4;d5;d7;;d6;s7;d8s13;d9s10;s12d14;s11d12;s13;;;s14d21;s21;s22;s15d20;d19s20;s16s19;d23;s17s23;s18;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s24;s24;s27;s30;/rC:5.2107,-3.0043,0;;0,1.0056,0;5.2137,-2.0043,0;4.3461,-3.5068,0;.8679,-.4977,0;2.6041,3.5083,0;.8679,1.5135,0;4.3432,-1.5016,0;3.4756,-3.0041,0;1.7346,4.0034,0;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;1.7315,5.0091,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2107,4.0104,0;4.3387,3.5082,0;5.2089,5.0174,0;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;.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;2.6054,3.0083,0;.8679,2.0135,0;4.3447,-1.0016,0;3.0433,-3.2553,0;1.3027,3.7514,0;2.5963,6.0198,0;5.6438,3.7606,0;4.8391,2.5083,0;3.8391,2.508,0;2.1707,-1.7489,0;.431,5.2512,0;
Duplicates	CHEMBL5199553
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199553.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199553.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199553.sdf