CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188812 (2530807)

Formula C₂₁H₁₆N₄O₂S

MW 388.44

InChIKey GSXHPQMLXSJDQF-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 4.8142

PSA 115.12

MR 112.267

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.71502

PM7_Total_Energy_ev -4305.76375

PM7_Electronic_Energy_ev -33572.37556

PM7_Dipole_Debye 1.6659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.446

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 397.68

PM7_COSMO_Volue_cubic_ang 443.86

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 8.446

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -4.7905

PM7_Electronigativity_ev 4.7905

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 3.1389536657092054

OPENEYE_Name ~{N}-[3-[3-(prop-2-enoylamino)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-carboxamide

SMILES c1cc(cc(c1)NC(=O)C=C)c2c[nH]c3c2cc(cn3)NC(=O)c4cccs4

Canonical_SMILES C=CC(=O)Nc1cccc(c1)c1c[nH]c2c1cc(cn2)NC(=O)c1cccs1

InChI 1/C21H16N4O2S/c1-2-19(26)24-14-6-3-5-13(9-14)17-12-23-20-16(17)10-15(11-22-20)25-21(27)18-7-4-8-28-18/h2-12H,1H2,(H,22,23)(H,24,26)(H,25,27)/f/h23-25H

InChI_3D 1S/C21H16N4O2S/c1-2-19(26)24-14-6-3-5-13(9-14)17-12-23-20-16(17)10-15(11-22-20)25-21(27)18-7-4-8-28-18/h2-12H,1H2,(H,22,23)(H,24,26)(H,25,27)

AuxInfo 1/1/N:18,19,1,2,3,4,5,10,7,6,8,9,12,14,15,11,13,16,21,17,20,22,23,25,24,27,26,28/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;;;;d2;d6;s3d7;d9s11s12;d4s7;s6d8;d5;s11;;d18;s16;s19;s8d17;s9s17;s15s20;s14s21;d20;d21;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s23;s24;s25;/rC:2.6397,3.9644,0;-4.1871,1.8305,0;2.3348,3.012,0;3.6227,4.1748,0;-3.5137,1.0891,0;.868,1.5137,0;3.9858,2.4782,0;;3.2858,.5022,0;-3.6886,2.6973,0;1.736,1.0058,0;3.0029,2.2678,0;2.6938,1.3168,0;4.3007,3.4328,0;0,1.0058,0;-2.5995,1.4982,0;1.736,-.0013,0;7.5967,2.367,0;6.9266,3.1092,0;-1.732,1.0008,0;5.9487,2.8999,0;.868,-.4979,0;2.6938,-.3126,0;-.8675,1.5033,0;5.2785,3.6421,0;-1.7291,.0008,0;5.641,1.9484,0;-2.7084,2.4969,0;2.3041,4.335,0;-4.6842,1.7767,0;1.8459,2.9074,0;3.7751,4.651,0;-3.6162,.5997,0;.868,2.0137,0;4.3198,2.1061,0;-.4327,-.2506,0;3.7858,.5022,0;-3.8941,3.1531,0;8.0857,2.4716,0;7.4429,1.8912,0;7.0804,3.5849,0;2.8483,-.7881,0;-.8689,2.0033,0;5.4324,4.1178,0;

Duplicates CHEMBL5188812

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188812.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188812.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188812.sdf

Formula	C₂₁H₁₆N₄O₂S
MW	388.44
InChIKey	GSXHPQMLXSJDQF-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	4.8142
PSA	115.12
MR	112.267
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.71502
PM7_Total_Energy_ev	-4305.76375
PM7_Electronic_Energy_ev	-33572.37556
PM7_Dipole_Debye	1.6659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.446
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	397.68
PM7_COSMO_Volue_cubic_ang	443.86
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	8.446
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-4.7905
PM7_Electronigativity_ev	4.7905
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	3.1389536657092054
OPENEYE_Name	~{N}-[3-[3-(prop-2-enoylamino)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]thiophene-2-carboxamide
SMILES	c1cc(cc(c1)NC(=O)C=C)c2c[nH]c3c2cc(cn3)NC(=O)c4cccs4
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)c1c[nH]c2c1cc(cn2)NC(=O)c1cccs1
InChI	1/C21H16N4O2S/c1-2-19(26)24-14-6-3-5-13(9-14)17-12-23-20-16(17)10-15(11-22-20)25-21(27)18-7-4-8-28-18/h2-12H,1H2,(H,22,23)(H,24,26)(H,25,27)/f/h23-25H
InChI_3D	1S/C21H16N4O2S/c1-2-19(26)24-14-6-3-5-13(9-14)17-12-23-20-16(17)10-15(11-22-20)25-21(27)18-7-4-8-28-18/h2-12H,1H2,(H,22,23)(H,24,26)(H,25,27)
AuxInfo	1/1/N:18,19,1,2,3,4,5,10,7,6,8,9,12,14,15,11,13,16,21,17,20,22,23,25,24,27,26,28/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;;;;d2;d6;s3d7;d9s11s12;d4s7;s6d8;d5;s11;;d18;s16;s19;s8d17;s9s17;s15s20;s14s21;d20;d21;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s23;s24;s25;/rC:2.6397,3.9644,0;-4.1871,1.8305,0;2.3348,3.012,0;3.6227,4.1748,0;-3.5137,1.0891,0;.868,1.5137,0;3.9858,2.4782,0;;3.2858,.5022,0;-3.6886,2.6973,0;1.736,1.0058,0;3.0029,2.2678,0;2.6938,1.3168,0;4.3007,3.4328,0;0,1.0058,0;-2.5995,1.4982,0;1.736,-.0013,0;7.5967,2.367,0;6.9266,3.1092,0;-1.732,1.0008,0;5.9487,2.8999,0;.868,-.4979,0;2.6938,-.3126,0;-.8675,1.5033,0;5.2785,3.6421,0;-1.7291,.0008,0;5.641,1.9484,0;-2.7084,2.4969,0;2.3041,4.335,0;-4.6842,1.7767,0;1.8459,2.9074,0;3.7751,4.651,0;-3.6162,.5997,0;.868,2.0137,0;4.3198,2.1061,0;-.4327,-.2506,0;3.7858,.5022,0;-3.8941,3.1531,0;8.0857,2.4716,0;7.4429,1.8912,0;7.0804,3.5849,0;2.8483,-.7881,0;-.8689,2.0033,0;5.4324,4.1178,0;
Duplicates	CHEMBL5188812
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188812.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188812.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188812.sdf