CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187057_s0_p7_t0 (2528941)

Formula C₂₃H₁₆N₂O₃S

MW 400.45

InChIKey SAXOGFGXWNZALH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 2.429

PSA 100.46

MR 119.65

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.45425

PM7_Total_Energy_ev -4442.71843

PM7_Electronic_Energy_ev -35674.85576

PM7_Dipole_Debye 9.04186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev -4.451

PM7_COSMO_Area_square_ang 375.86

PM7_COSMO_Volue_cubic_ang 438.89

PM7_Electron_Affinity_ev 4.451

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 4.053

PM7_Global_Hardness_ev 2.0265

PM7_Global_Softness_ev 0.4934616333580064

PM7_Chemical_Potential_ev -6.4775

PM7_Electronigativity_ev 6.4775

PM7_Back_Donation_Energy_ev -0.506625

PM7_Electrophilicity_ev 10.35233314828522

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

SMILES c1ccc(cc1)C(c2c(c3ccccc3oc2=O)[O-])S[C+]4N=c5ccccc5=N4

Canonical_SMILES O=c1oc2ccccc2c(c1[C@H](c1ccccc1)S[C@@H]1N=c2c(=N1)cccc2)O

InChI 1/C23H14N2O3S/c26-20-15-10-4-7-13-18(15)28-22(27)19(20)21(14-8-2-1-3-9-14)29-23-24-16-11-5-6-12-17(16)25-23/h1-13,21H

InChI_3D 1S/C23H16N2O3S/c26-20-15-10-4-7-13-18(15)28-22(27)19(20)21(14-8-2-1-3-9-14)29-23-24-16-11-5-6-12-17(16)25-23/h1-13,21,23,26H/t21-/m0/s1

AuxInfo 1/0/N:1,3,4,2,13,14,5,7,8,6,15,16,9,11,10,19,20,12,18,17,23,21,22,24,25,28,26,27,29/E:(2,3)(5,6)(8,9)(11,12)(16,17)(24,25)/CRV:23+1,26-1/rA:43cCCCCCCCCCCCCCCCCCCCCCC+CNNOOO-SHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;d13;d14;s10;d17;s15;s16s19;s18;;s11s18;d19s22;d20s22;d21;s12s21;s17;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s23;/rC:8.1429,-1.1425,0;2.9364,3.8756,0;7.2784,-1.6451,0;8.1458,-.1425,0;2.0641,3.3751,0;3.8002,3.3706,0;6.4078,-1.1425,0;7.2752,.3601,0;2.0555,2.3693,0;3.8015,2.3706,0;6.4018,-.1374,0;2.9289,1.8682,0;;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;5.5342,2.3689,0;5.0358,-.5035,0;8.5759,-1.3925,0;2.9384,4.3756,0;7.2791,-2.1451,0;8.5791,.1069,0;1.6325,3.6275,0;4.2337,3.6197,0;5.9755,-1.3938,0;7.2767,.8601,0;1.6217,2.1206,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.7857,.7956,0;

Duplicates CHEMBL5187057_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187057_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187057_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187057_s0_p7_t0.sdf

Formula	C₂₃H₁₆N₂O₃S
MW	400.45
InChIKey	SAXOGFGXWNZALH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	2.429
PSA	100.46
MR	119.65
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.45425
PM7_Total_Energy_ev	-4442.71843
PM7_Electronic_Energy_ev	-35674.85576
PM7_Dipole_Debye	9.04186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	-4.451
PM7_COSMO_Area_square_ang	375.86
PM7_COSMO_Volue_cubic_ang	438.89
PM7_Electron_Affinity_ev	4.451
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	4.053
PM7_Global_Hardness_ev	2.0265
PM7_Global_Softness_ev	0.4934616333580064
PM7_Chemical_Potential_ev	-6.4775
PM7_Electronigativity_ev	6.4775
PM7_Back_Donation_Energy_ev	-0.506625
PM7_Electrophilicity_ev	10.35233314828522
OPENEYE_Name	3-[(~{S})-benzimidazol-2-ylium-2-ylsulfanyl(phenyl)methyl]-2-oxo-chromen-4-olate
SMILES	c1ccc(cc1)C(c2c(c3ccccc3oc2=O)[O-])S[C+]4N=c5ccccc5=N4
Canonical_SMILES	O=c1oc2ccccc2c(c1[C@H](c1ccccc1)S[C@@H]1N=c2c(=N1)cccc2)O
InChI	1/C23H14N2O3S/c26-20-15-10-4-7-13-18(15)28-22(27)19(20)21(14-8-2-1-3-9-14)29-23-24-16-11-5-6-12-17(16)25-23/h1-13,21H
InChI_3D	1S/C23H16N2O3S/c26-20-15-10-4-7-13-18(15)28-22(27)19(20)21(14-8-2-1-3-9-14)29-23-24-16-11-5-6-12-17(16)25-23/h1-13,21,23,26H/t21-/m0/s1
AuxInfo	1/0/N:1,3,4,2,13,14,5,7,8,6,15,16,9,11,10,19,20,12,18,17,23,21,22,24,25,28,26,27,29/E:(2,3)(5,6)(8,9)(11,12)(16,17)(24,25)/CRV:23+1,26-1/rA:43cCCCCCCCCCCCCCCCCCCCCCC+CNNOOO-SHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;d13;d14;s10;d17;s15;s16s19;s18;;s11s18;d19s22;d20s22;d21;s12s21;s17;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s23;/rC:8.1429,-1.1425,0;2.9364,3.8756,0;7.2784,-1.6451,0;8.1458,-.1425,0;2.0641,3.3751,0;3.8002,3.3706,0;6.4078,-1.1425,0;7.2752,.3601,0;2.0555,2.3693,0;3.8015,2.3706,0;6.4018,-.1374,0;2.9289,1.8682,0;;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;5.5342,2.3689,0;5.0358,-.5035,0;8.5759,-1.3925,0;2.9384,4.3756,0;7.2791,-2.1451,0;8.5791,.1069,0;1.6325,3.6275,0;4.2337,3.6197,0;5.9755,-1.3938,0;7.2767,.8601,0;1.6217,2.1206,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.7857,.7956,0;
Duplicates	CHEMBL5187057_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187057_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187057_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187057_s0_p7_t0.sdf