CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198358_s0_p7_t0 (2541280)

Formula C₂₃H₁₆N₂O₄S

MW 416.45

InChIKey OHZXQUYHUPWJRR-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 2.1346

PSA 120.69

MR 121.673

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.74235

PM7_Total_Energy_ev -4738.10616

PM7_Electronic_Energy_ev -38194.31602

PM7_Dipole_Debye 8.71128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev -4.488

PM7_COSMO_Area_square_ang 386.16

PM7_COSMO_Volue_cubic_ang 452.93

PM7_Electron_Affinity_ev 4.488

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 4.041

PM7_Global_Hardness_ev 2.0205

PM7_Global_Softness_ev 0.4949269982677555

PM7_Chemical_Potential_ev -6.5085

PM7_Electronigativity_ev 6.5085

PM7_Back_Donation_Energy_ev -0.505125

PM7_Electrophilicity_ev 10.48269543429844

OPENEYE_Name 3-[(~{S})-benzimidazol-2-ylium-2-ylsulfanyl-(4-hydroxyphenyl)methyl]-2-oxo-chromen-4-olate

SMILES c1ccc2c(c1)c(c(c(=O)o2)C(c3ccc(cc3)O)S[C+]4N=c5ccccc5=N4)[O-]

Canonical_SMILES Oc1ccc(cc1)[C@@H](c1c(=O)oc2c(c1O)cccc2)S[C@@H]1N=c2c(=N1)cccc2

InChI 1/C23H14N2O4S/c26-14-11-9-13(10-12-14)21(30-23-24-16-6-2-3-7-17(16)25-23)19-20(27)15-5-1-4-8-18(15)29-22(19)28/h1-12,21H,(H-,26,27,28)/f/h26H

InChI_3D 1S/C23H16N2O4S/c26-14-11-9-13(10-12-14)21(30-23-24-16-6-2-3-7-17(16)25-23)19-20(27)15-5-1-4-8-18(15)29-22(19)28/h1-12,21,23,26-27H/t21-/m0/s1

AuxInfo 1/2/N:1,13,14,2,3,15,16,6,4,5,7,8,10,12,9,19,20,11,18,17,23,21,22,24,25,28,29,26,27,30/E:(2,3)(6,7)(9,10)(11,12)(16,17)(24,25)/F:m/E:m/CRV:23+1,27-1/rA:44cCCCCCCCCCCCCCCCCCCCCCC+CNNOOOO-SHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s13;d13;d14;s9;d17;s15;s16s19;s18;;s10s18;d19s22;d20s22;d21;s11s21;s12;s17;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s23;s28;/rC:2.9364,3.8756,0;2.0641,3.3751,0;3.8002,3.3706,0;7.2664,.3652,0;6.399,-1.1374,0;2.0555,2.3693,0;8.1369,-.1374,0;7.2695,-1.64,0;3.8015,2.3706,0;6.4018,-.1374,0;2.9289,1.8682,0;8.1429,-1.1425,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.6682,1.8688,0;4.6697,.8625,0;1.736,0,0;1.736,-1.0071,0;3.7969,.3602,0;3.2858,-.5036,0;5.5357,.3626,0;2.6938,.311,0;2.6938,-1.3184,0;3.7967,-.6398,0;2.9226,.864,0;9.009,-1.6424,0;5.5342,2.3689,0;5.0358,-.5035,0;2.9384,4.3756,0;1.6325,3.6275,0;4.2337,3.6197,0;7.2656,.8652,0;5.9656,-1.3868,0;1.6217,2.1206,0;8.5692,.1139,0;7.2681,-2.14,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.7857,.7956,0;9.442,-1.3924,0;

Duplicates CHEMBL5198358_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198358_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198358_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198358_s0_p7_t0.sdf

Formula	C₂₃H₁₆N₂O₄S
MW	416.45
InChIKey	OHZXQUYHUPWJRR-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	2.1346
PSA	120.69
MR	121.673
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.74235
PM7_Total_Energy_ev	-4738.10616
PM7_Electronic_Energy_ev	-38194.31602
PM7_Dipole_Debye	8.71128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	-4.488
PM7_COSMO_Area_square_ang	386.16
PM7_COSMO_Volue_cubic_ang	452.93
PM7_Electron_Affinity_ev	4.488
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	4.041
PM7_Global_Hardness_ev	2.0205
PM7_Global_Softness_ev	0.4949269982677555
PM7_Chemical_Potential_ev	-6.5085
PM7_Electronigativity_ev	6.5085
PM7_Back_Donation_Energy_ev	-0.505125
PM7_Electrophilicity_ev	10.48269543429844
OPENEYE_Name	3-[(~{S})-benzimidazol-2-ylium-2-ylsulfanyl-(4-hydroxyphenyl)methyl]-2-oxo-chromen-4-olate
SMILES	c1ccc2c(c1)c(c(c(=O)o2)C(c3ccc(cc3)O)S[C+]4N=c5ccccc5=N4)[O-]
Canonical_SMILES	Oc1ccc(cc1)[C@@H](c1c(=O)oc2c(c1O)cccc2)S[C@@H]1N=c2c(=N1)cccc2
InChI	1/C23H14N2O4S/c26-14-11-9-13(10-12-14)21(30-23-24-16-6-2-3-7-17(16)25-23)19-20(27)15-5-1-4-8-18(15)29-22(19)28/h1-12,21H,(H-,26,27,28)/f/h26H
InChI_3D	1S/C23H16N2O4S/c26-14-11-9-13(10-12-14)21(30-23-24-16-6-2-3-7-17(16)25-23)19-20(27)15-5-1-4-8-18(15)29-22(19)28/h1-12,21,23,26-27H/t21-/m0/s1
AuxInfo	1/2/N:1,13,14,2,3,15,16,6,4,5,7,8,10,12,9,19,20,11,18,17,23,21,22,24,25,28,29,26,27,30/E:(2,3)(6,7)(9,10)(11,12)(16,17)(24,25)/F:m/E:m/CRV:23+1,27-1/rA:44cCCCCCCCCCCCCCCCCCCCCCC+CNNOOOO-SHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s13;d13;d14;s9;d17;s15;s16s19;s18;;s10s18;d19s22;d20s22;d21;s11s21;s12;s17;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s23;s28;/rC:2.9364,3.8756,0;2.0641,3.3751,0;3.8002,3.3706,0;7.2664,.3652,0;6.399,-1.1374,0;2.0555,2.3693,0;8.1369,-.1374,0;7.2695,-1.64,0;3.8015,2.3706,0;6.4018,-.1374,0;2.9289,1.8682,0;8.1429,-1.1425,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.6682,1.8688,0;4.6697,.8625,0;1.736,0,0;1.736,-1.0071,0;3.7969,.3602,0;3.2858,-.5036,0;5.5357,.3626,0;2.6938,.311,0;2.6938,-1.3184,0;3.7967,-.6398,0;2.9226,.864,0;9.009,-1.6424,0;5.5342,2.3689,0;5.0358,-.5035,0;2.9384,4.3756,0;1.6325,3.6275,0;4.2337,3.6197,0;7.2656,.8652,0;5.9656,-1.3868,0;1.6217,2.1206,0;8.5692,.1139,0;7.2681,-2.14,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.7857,.7956,0;9.442,-1.3924,0;
Duplicates	CHEMBL5198358_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198358_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198358_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198358_s0_p7_t0.sdf