CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194304 (2536908)

Formula C₂₅H₁₉N₃O₂S

MW 425.5

InChIKey ICSPHFDWUZCMQT-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 6.1535

PSA 93.32

MR 126.298

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.33765

PM7_Total_Energy_ev -4651.57848

PM7_Electronic_Energy_ev -41637.59791

PM7_Dipole_Debye 2.54954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev -1.345

PM7_COSMO_Area_square_ang 391.79

PM7_COSMO_Volue_cubic_ang 499.24

PM7_Electron_Affinity_ev 1.345

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 7.228

PM7_Global_Hardness_ev 3.614

PM7_Global_Softness_ev 0.27670171555063644

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -0.9035

PM7_Electrophilicity_ev 3.402280160486995

OPENEYE_Name 4-[(4-anilinoquinazolin-2-yl)sulfanylmethyl]-6-methyl-chromen-2-one

SMILES c1ccc(cc1)Nc2c3ccccc3nc(n2)SCc4c5cc(ccc5oc(=O)c4)C

Canonical_SMILES Cc1ccc2c(c1)c(CSc1nc(Nc3ccccc3)c3c(n1)cccc3)cc(=O)o2

InChI 1/C25H19N3O2S/c1-16-11-12-22-20(13-16)17(14-23(29)30-22)15-31-25-27-21-10-6-5-9-19(21)24(28-25)26-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,26,27,28)/f/h26H

InChI_3D 1S/C25H19N3O2S/c1-16-11-12-22-20(13-16)17(14-23(29)30-22)15-31-25-27-21-10-6-5-9-19(21)24(28-25)26-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,26,27,28)

AuxInfo 1/1/N:24,1,4,5,2,3,9,10,6,8,7,11,12,21,25,15,22,17,13,14,16,18,23,19,20,28,26,27,29,30,31/E:(3,4)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;s4;d5;d7;;d6;s12;s7d12;d8s13;d9s10;s11d14;s13;;;s14d21;s21;s15;s22;s16d20;d19s20;s17s19;d23;s18s23;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s24;s24;s24;s25;s25;s28;/rC:5.2107,-3.0043,0;;0,1.0056,0;5.2137,-2.0043,0;4.3461,-3.5068,0;.8679,-.4977,0;1.7315,5.0091,0;.8679,1.5135,0;4.3432,-1.5016,0;3.4756,-3.0041,0;2.598,5.5198,0;2.6041,3.5083,0;1.7371,0,0;3.4706,4.0075,0;1.7346,4.0034,0;1.7358,1.0056,0;3.4697,-1.999,0;3.4689,5.0144,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2107,4.0104,0;4.3387,3.5082,0;5.2089,5.0174,0;.8709,3.4995,0;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;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;1.297,5.2565,0;.8679,2.0135,0;4.3447,-1.0016,0;3.0433,-3.2553,0;2.5963,6.0198,0;2.6054,3.0083,0;5.6438,3.7606,0;1.1228,3.0676,0;.6189,3.9314,0;.439,3.2475,0;3.8391,2.508,0;4.8391,2.5083,0;2.1707,-1.7489,0;

Duplicates CHEMBL5194304

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194304.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194304.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194304.sdf

Formula	C₂₅H₁₉N₃O₂S
MW	425.5
InChIKey	ICSPHFDWUZCMQT-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	6.1535
PSA	93.32
MR	126.298
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.33765
PM7_Total_Energy_ev	-4651.57848
PM7_Electronic_Energy_ev	-41637.59791
PM7_Dipole_Debye	2.54954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	-1.345
PM7_COSMO_Area_square_ang	391.79
PM7_COSMO_Volue_cubic_ang	499.24
PM7_Electron_Affinity_ev	1.345
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	7.228
PM7_Global_Hardness_ev	3.614
PM7_Global_Softness_ev	0.27670171555063644
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-0.9035
PM7_Electrophilicity_ev	3.402280160486995
OPENEYE_Name	4-[(4-anilinoquinazolin-2-yl)sulfanylmethyl]-6-methyl-chromen-2-one
SMILES	c1ccc(cc1)Nc2c3ccccc3nc(n2)SCc4c5cc(ccc5oc(=O)c4)C
Canonical_SMILES	Cc1ccc2c(c1)c(CSc1nc(Nc3ccccc3)c3c(n1)cccc3)cc(=O)o2
InChI	1/C25H19N3O2S/c1-16-11-12-22-20(13-16)17(14-23(29)30-22)15-31-25-27-21-10-6-5-9-19(21)24(28-25)26-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,26,27,28)/f/h26H
InChI_3D	1S/C25H19N3O2S/c1-16-11-12-22-20(13-16)17(14-23(29)30-22)15-31-25-27-21-10-6-5-9-19(21)24(28-25)26-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,26,27,28)
AuxInfo	1/1/N:24,1,4,5,2,3,9,10,6,8,7,11,12,21,25,15,22,17,13,14,16,18,23,19,20,28,26,27,29,30,31/E:(3,4)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;s4;d5;d7;;d6;s12;s7d12;d8s13;d9s10;s11d14;s13;;;s14d21;s21;s15;s22;s16d20;d19s20;s17s19;d23;s18s23;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s24;s24;s24;s25;s25;s28;/rC:5.2107,-3.0043,0;;0,1.0056,0;5.2137,-2.0043,0;4.3461,-3.5068,0;.8679,-.4977,0;1.7315,5.0091,0;.8679,1.5135,0;4.3432,-1.5016,0;3.4756,-3.0041,0;2.598,5.5198,0;2.6041,3.5083,0;1.7371,0,0;3.4706,4.0075,0;1.7346,4.0034,0;1.7358,1.0056,0;3.4697,-1.999,0;3.4689,5.0144,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2107,4.0104,0;4.3387,3.5082,0;5.2089,5.0174,0;.8709,3.4995,0;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;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;1.297,5.2565,0;.8679,2.0135,0;4.3447,-1.0016,0;3.0433,-3.2553,0;2.5963,6.0198,0;2.6054,3.0083,0;5.6438,3.7606,0;1.1228,3.0676,0;.6189,3.9314,0;.439,3.2475,0;3.8391,2.508,0;4.8391,2.5083,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5194304
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194304.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194304.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194304.sdf