CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187751_t1 (2529686)

Formula C₂₁H₁₇N₃O₃S

MW 391.44

InChIKey COXMMHFNGWKCTB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 2.7324

PSA 112.05

MR 112.758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.00492

PM7_Total_Energy_ev -4427.19256

PM7_Electronic_Energy_ev -34422.81402

PM7_Dipole_Debye 4.76081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -2.018

PM7_COSMO_Area_square_ang 397.52

PM7_COSMO_Volue_cubic_ang 442.1

PM7_Electron_Affinity_ev 2.018

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 6.633

PM7_Global_Hardness_ev 3.3165

PM7_Global_Softness_ev 0.3015226895823911

PM7_Chemical_Potential_ev -5.3345

PM7_Electronigativity_ev 5.3345

PM7_Back_Donation_Energy_ev -0.829125

PM7_Electrophilicity_ev 4.290199042665461

OPENEYE_Name ethyl 2-anilino-4-hydroxy-5-[(~{E})-pyrrolo[3,2-c]pyridin-2-ylidenemethyl]thiophene-3-carboxylate

SMILES c1ccc(cc1)Nc2c(c(c(s2)C=C3C=c4cnccc4=N3)O)C(=O)OCC

Canonical_SMILES CCOC(=O)c1c(Nc2ccccc2)sc(c1O)/C=C/1C=c2c(=N1)ccnc2

InChI 1/C21H17N3O3S/c1-2-27-21(26)18-19(25)17(28-20(18)24-14-6-4-3-5-7-14)11-15-10-13-12-22-9-8-16(13)23-15/h3-12,24-25H,2H2,1H3

InChI_3D 1S/C21H17N3O3S/c1-2-27-21(26)18-19(25)17(28-20(18)24-14-6-4-3-5-7-14)11-15-10-13-12-22-9-8-16(13)23-15/h3-12,24-25H,2H2,1H3/b15-11+

AuxInfo 1/0/N:20,21,1,2,3,4,5,6,8,7,18,9,10,12,13,11,17,14,16,15,19,22,23,24,25,26,27,28/E:(4,5)(6,7)/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;;d7s9;s6s10;d4s5;s7;;d14;s14;d16;w13s17;s14;;s20;s8d9;d11s13;s12s15;s16;d19;s19s21;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s20;s20;s20;s21;s21;s24;s25;/rC:2.2739,4.1704,0;2.3738,3.1754,0;3.0823,4.7592,0;3.2914,2.7649,0;3.9998,4.3487,0;.868,.5079,0;2.6938,-1.3184,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;4.109,3.3495,0;3.2858,-.5036,0;5.9913,1.4476,0;5.1247,1.9465,0;5.7817,.4683,0;4.7857,.3625,0;4.2858,-.5035,0;6.9048,1.8543,0;9.5409,2.0799,0;8.6274,1.6732,0;0,-1.0058,0;2.6938,.311,0;5.0219,2.9412,0;6.4507,-.275,0;7.0094,2.8488,0;7.7138,1.2665,0;4.378,1.2806,0;1.8175,4.3746,0;1.9683,2.8828,0;3.0301,5.2564,0;3.3413,2.2674,0;4.404,4.6431,0;.868,1.0079,0;2.8483,-1.7939,0;-.4337,.2487,0;.8677,-2.0037,0;4.5358,-.9365,0;9.7443,1.6231,0;9.3376,2.5367,0;9.9977,2.2833,0;8.424,2.13,0;8.8307,1.2164,0;5.4269,3.2343,0;6.9398,-.1711,0;

Duplicates CHEMBL5187751_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187751_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187751_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187751_t1.sdf

Formula	C₂₁H₁₇N₃O₃S
MW	391.44
InChIKey	COXMMHFNGWKCTB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	2.7324
PSA	112.05
MR	112.758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.00492
PM7_Total_Energy_ev	-4427.19256
PM7_Electronic_Energy_ev	-34422.81402
PM7_Dipole_Debye	4.76081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-2.018
PM7_COSMO_Area_square_ang	397.52
PM7_COSMO_Volue_cubic_ang	442.1
PM7_Electron_Affinity_ev	2.018
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	6.633
PM7_Global_Hardness_ev	3.3165
PM7_Global_Softness_ev	0.3015226895823911
PM7_Chemical_Potential_ev	-5.3345
PM7_Electronigativity_ev	5.3345
PM7_Back_Donation_Energy_ev	-0.829125
PM7_Electrophilicity_ev	4.290199042665461
OPENEYE_Name	ethyl 2-anilino-4-hydroxy-5-[(~{E})-pyrrolo[3,2-c]pyridin-2-ylidenemethyl]thiophene-3-carboxylate
SMILES	c1ccc(cc1)Nc2c(c(c(s2)C=C3C=c4cnccc4=N3)O)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c(Nc2ccccc2)sc(c1O)/C=C/1C=c2c(=N1)ccnc2
InChI	1/C21H17N3O3S/c1-2-27-21(26)18-19(25)17(28-20(18)24-14-6-4-3-5-7-14)11-15-10-13-12-22-9-8-16(13)23-15/h3-12,24-25H,2H2,1H3
InChI_3D	1S/C21H17N3O3S/c1-2-27-21(26)18-19(25)17(28-20(18)24-14-6-4-3-5-7-14)11-15-10-13-12-22-9-8-16(13)23-15/h3-12,24-25H,2H2,1H3/b15-11+
AuxInfo	1/0/N:20,21,1,2,3,4,5,6,8,7,18,9,10,12,13,11,17,14,16,15,19,22,23,24,25,26,27,28/E:(4,5)(6,7)/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;;d7s9;s6s10;d4s5;s7;;d14;s14;d16;w13s17;s14;;s20;s8d9;d11s13;s12s15;s16;d19;s19s21;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s20;s20;s20;s21;s21;s24;s25;/rC:2.2739,4.1704,0;2.3738,3.1754,0;3.0823,4.7592,0;3.2914,2.7649,0;3.9998,4.3487,0;.868,.5079,0;2.6938,-1.3184,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;4.109,3.3495,0;3.2858,-.5036,0;5.9913,1.4476,0;5.1247,1.9465,0;5.7817,.4683,0;4.7857,.3625,0;4.2858,-.5035,0;6.9048,1.8543,0;9.5409,2.0799,0;8.6274,1.6732,0;0,-1.0058,0;2.6938,.311,0;5.0219,2.9412,0;6.4507,-.275,0;7.0094,2.8488,0;7.7138,1.2665,0;4.378,1.2806,0;1.8175,4.3746,0;1.9683,2.8828,0;3.0301,5.2564,0;3.3413,2.2674,0;4.404,4.6431,0;.868,1.0079,0;2.8483,-1.7939,0;-.4337,.2487,0;.8677,-2.0037,0;4.5358,-.9365,0;9.7443,1.6231,0;9.3376,2.5367,0;9.9977,2.2833,0;8.424,2.13,0;8.8307,1.2164,0;5.4269,3.2343,0;6.9398,-.1711,0;
Duplicates	CHEMBL5187751_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187751_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187751_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187751_t1.sdf