CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191496 (2533827)

Formula C₂₁H₁₇N₃O₂S₂

MW 407.5

InChIKey SDZHQRUPXPKDOD-ZGZFQTMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 5.9133

PSA 154.69

MR 115.121

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.11512

PM7_Total_Energy_ev -4311.60862

PM7_Electronic_Energy_ev -33309.14359

PM7_Dipole_Debye 3.98835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev -1.315

PM7_COSMO_Area_square_ang 407.97

PM7_COSMO_Volue_cubic_ang 457.6

PM7_Electron_Affinity_ev 1.315

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 7.181

PM7_Global_Hardness_ev 3.5905

PM7_Global_Softness_ev 0.27851274195794457

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -0.897625

PM7_Electrophilicity_ev 3.351055598106113

OPENEYE_Name 4-[5-[(3-aminophenyl)methylcarbamoyl]-2-thienyl]benzothiophene-2-carboxamide

SMILES c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCc4cccc(c4)N

Canonical_SMILES Nc1cccc(c1)CNC(=O)c1ccc(s1)c1cccc2c1cc(s2)C(=O)N

InChI 1/C21H17N3O2S2/c22-13-4-1-3-12(9-13)11-24-21(26)18-8-7-17(27-18)14-5-2-6-16-15(14)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26)/f/h24H,23H2

InChI_3D 1S/C21H17N3O2S2/c22-13-4-1-3-12(9-13)11-24-21(26)18-8-7-17(27-18)14-5-2-6-16-15(14)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26)

AuxInfo 1/1/N:2,1,4,5,3,6,7,8,10,9,21,13,14,12,11,15,16,17,18,20,19,22,23,24,26,25,28,27/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s7;;;s9;s3d11;s4d10;d5s10;d6s11;d7s12;d8;d9;s17;s18;s13;s14;s20;s19s21;d19;d20;s15s18;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;/rC:0,1.0058,0;5.7034,-6.0748,0;;5.114,-5.267,0;5.2938,-6.9928,0;.868,1.5138,0;.0564,-2.0827,0;.365,-3.0354,0;2.6938,-.3125,0;3.7094,-6.2857,0;1.736,-.0012,0;.868,-.4978,0;4.119,-5.3677,0;4.2947,-7.1028,0;1.736,1.0058,0;.8675,-1.4978,0;1.3666,-3.0388,0;3.2858,.5023,0;1.9525,-3.8492,0;4.2858,.5024,0;3.5331,-4.5574,0;3.8871,-8.016,0;4.7857,1.3684,0;2.9472,-3.747,0;1.5436,-4.7618,0;4.7858,-.3636,0;2.6938,1.3169,0;1.6783,-2.0838,0;-.4337,1.2545,0;6.2006,-6.0223,0;-.4327,-.2506,0;5.3177,-4.8104,0;5.5885,-7.3967,0;.868,2.0138,0;-.4187,-1.9271,0;.0703,-3.4393,0;2.8483,-.788,0;3.2119,-6.336,0;3.1279,-4.8503,0;3.9383,-4.2644,0;4.1806,-8.4208,0;3.3898,-8.0679,0;5.2857,1.3684,0;4.5357,1.8014,0;3.1517,-3.2907,0;

Duplicates CHEMBL5191496

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191496.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191496.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191496.sdf

Formula	C₂₁H₁₇N₃O₂S₂
MW	407.5
InChIKey	SDZHQRUPXPKDOD-ZGZFQTMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	5.9133
PSA	154.69
MR	115.121
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.11512
PM7_Total_Energy_ev	-4311.60862
PM7_Electronic_Energy_ev	-33309.14359
PM7_Dipole_Debye	3.98835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	-1.315
PM7_COSMO_Area_square_ang	407.97
PM7_COSMO_Volue_cubic_ang	457.6
PM7_Electron_Affinity_ev	1.315
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	7.181
PM7_Global_Hardness_ev	3.5905
PM7_Global_Softness_ev	0.27851274195794457
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-0.897625
PM7_Electrophilicity_ev	3.351055598106113
OPENEYE_Name	4-[5-[(3-aminophenyl)methylcarbamoyl]-2-thienyl]benzothiophene-2-carboxamide
SMILES	c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCc4cccc(c4)N
Canonical_SMILES	Nc1cccc(c1)CNC(=O)c1ccc(s1)c1cccc2c1cc(s2)C(=O)N
InChI	1/C21H17N3O2S2/c22-13-4-1-3-12(9-13)11-24-21(26)18-8-7-17(27-18)14-5-2-6-16-15(14)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26)/f/h24H,23H2
InChI_3D	1S/C21H17N3O2S2/c22-13-4-1-3-12(9-13)11-24-21(26)18-8-7-17(27-18)14-5-2-6-16-15(14)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26)
AuxInfo	1/1/N:2,1,4,5,3,6,7,8,10,9,21,13,14,12,11,15,16,17,18,20,19,22,23,24,26,25,28,27/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s7;;;s9;s3d11;s4d10;d5s10;d6s11;d7s12;d8;d9;s17;s18;s13;s14;s20;s19s21;d19;d20;s15s18;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;/rC:0,1.0058,0;5.7034,-6.0748,0;;5.114,-5.267,0;5.2938,-6.9928,0;.868,1.5138,0;.0564,-2.0827,0;.365,-3.0354,0;2.6938,-.3125,0;3.7094,-6.2857,0;1.736,-.0012,0;.868,-.4978,0;4.119,-5.3677,0;4.2947,-7.1028,0;1.736,1.0058,0;.8675,-1.4978,0;1.3666,-3.0388,0;3.2858,.5023,0;1.9525,-3.8492,0;4.2858,.5024,0;3.5331,-4.5574,0;3.8871,-8.016,0;4.7857,1.3684,0;2.9472,-3.747,0;1.5436,-4.7618,0;4.7858,-.3636,0;2.6938,1.3169,0;1.6783,-2.0838,0;-.4337,1.2545,0;6.2006,-6.0223,0;-.4327,-.2506,0;5.3177,-4.8104,0;5.5885,-7.3967,0;.868,2.0138,0;-.4187,-1.9271,0;.0703,-3.4393,0;2.8483,-.788,0;3.2119,-6.336,0;3.1279,-4.8503,0;3.9383,-4.2644,0;4.1806,-8.4208,0;3.3898,-8.0679,0;5.2857,1.3684,0;4.5357,1.8014,0;3.1517,-3.2907,0;
Duplicates	CHEMBL5191496
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191496.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191496.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191496.sdf