CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198505 (2541425)

Formula C₂₇H₂₁N₅OS

MW 463.56

InChIKey HBVMIHUZZPGDLQ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 7.35

logP 6.586

PSA 113.54

MR 137.886

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.43275

PM7_Total_Energy_ev -4999.8558

PM7_Electronic_Energy_ev -42006.21382

PM7_Dipole_Debye 3.67614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.335

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 485.46

PM7_COSMO_Volue_cubic_ang 539.84

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.335

PM7_Energy_Gap_ev 7.427

PM7_Global_Hardness_ev 3.7135

PM7_Global_Softness_ev 0.26928773394371885

PM7_Chemical_Potential_ev -4.6215

PM7_Electronigativity_ev 4.6215

PM7_Back_Donation_Energy_ev -0.928375

PM7_Electrophilicity_ev 2.8757590211390873

OPENEYE_Name 3-amino-~{N}-[(~{E})-(1,3-diphenylpyrazol-4-yl)methyleneamino]-4-phenyl-thiophene-2-carboxamide

SMILES c1ccc(cc1)c2csc(c2N)C(=O)NN=Cc3cn(nc3c4ccccc4)c5ccccc5

Canonical_SMILES O=C(c1scc(c1N)c1ccccc1)N/N=C/c1cn(nc1c1ccccc1)c1ccccc1

InChI 1/C27H21N5OS/c28-24-23(19-10-4-1-5-11-19)18-34-26(24)27(33)30-29-16-21-17-32(22-14-8-3-9-15-22)31-25(21)20-12-6-2-7-13-20/h1-18H,28H2,(H,30,33)/f/h30H

InChI_3D 1S/C27H21N5OS/c28-24-23(19-10-4-1-5-11-19)18-34-26(24)27(33)30-29-16-21-17-32(22-14-8-3-9-15-22)31-25(21)20-12-6-2-7-13-20/h1-18H,28H2,(H,30,33)/b29-16+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,26,16,17,18,19,21,22,20,23,24,25,27,31,29,32,28,30,33,34/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d10s11;d12s13;d17s18;d16;d14s15;s20;s19s21;d23;s21;s25;d24;w26;s16s22s28;s23;s27s29;d27;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s31;s31;s32;/rC:-7.9333,-4.0907,0;-3.8833,2.1124,0;4.1777,1.8781,0;-7.193,-4.763,0;-7.7269,-3.1122,0;-3.1424,2.784,0;-3.6779,1.1337,0;3.9712,.8996,0;3.4374,2.5504,0;-6.2366,-4.4537,0;-6.7704,-2.8029,0;-2.1863,2.4737,0;-2.7217,.8234,0;3.0148,.5903,0;2.4809,2.2411,0;1.0015,0,0;-4.26,-3.7522,0;-6.0204,-3.4721,0;-1.9711,1.4919,0;-5.0689,-3.1644,0;;2.2648,1.2595,0;-4.7569,-2.2128,0;-.3065,.9518,0;-3.7553,-2.2131,0;-.5888,-.8082,0;-3.1665,-1.4048,0;.5008,1.5426,0;-1.5832,-.7024,0;1.3133,.9518,0;-5.3434,-1.4029,0;-2.1721,-1.5107,0;-3.572,-.4907,0;-3.4471,-3.1692,0;-8.409,-4.2445,0;-4.3589,2.2667,0;4.6534,2.0319,0;-7.2984,-5.2518,0;-8.0984,-2.7776,0;-3.2473,3.2728,0;-4.0498,.7995,0;4.3428,.565,0;3.5427,3.0392,0;-5.8665,-4.7899,0;-6.6672,-2.3137,0;-1.8158,2.8095,0;-2.619,.3341,0;2.9116,.101,0;2.1108,2.5773,0;1.2949,-.4049,0;-4.2616,-4.2522,0;-.3861,-1.2653,0;-5.1394,-.9464,0;-5.8408,-1.4544,0;-1.9693,-1.9677,0;

Duplicates CHEMBL5198505

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198505.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198505.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198505.sdf

Formula	C₂₇H₂₁N₅OS
MW	463.56
InChIKey	HBVMIHUZZPGDLQ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	7.35
logP	6.586
PSA	113.54
MR	137.886
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.43275
PM7_Total_Energy_ev	-4999.8558
PM7_Electronic_Energy_ev	-42006.21382
PM7_Dipole_Debye	3.67614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.335
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	485.46
PM7_COSMO_Volue_cubic_ang	539.84
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.335
PM7_Energy_Gap_ev	7.427
PM7_Global_Hardness_ev	3.7135
PM7_Global_Softness_ev	0.26928773394371885
PM7_Chemical_Potential_ev	-4.6215
PM7_Electronigativity_ev	4.6215
PM7_Back_Donation_Energy_ev	-0.928375
PM7_Electrophilicity_ev	2.8757590211390873
OPENEYE_Name	3-amino-~{N}-[(~{E})-(1,3-diphenylpyrazol-4-yl)methyleneamino]-4-phenyl-thiophene-2-carboxamide
SMILES	c1ccc(cc1)c2csc(c2N)C(=O)NN=Cc3cn(nc3c4ccccc4)c5ccccc5
Canonical_SMILES	O=C(c1scc(c1N)c1ccccc1)N/N=C/c1cn(nc1c1ccccc1)c1ccccc1
InChI	1/C27H21N5OS/c28-24-23(19-10-4-1-5-11-19)18-34-26(24)27(33)30-29-16-21-17-32(22-14-8-3-9-15-22)31-25(21)20-12-6-2-7-13-20/h1-18H,28H2,(H,30,33)/f/h30H
InChI_3D	1S/C27H21N5OS/c28-24-23(19-10-4-1-5-11-19)18-34-26(24)27(33)30-29-16-21-17-32(22-14-8-3-9-15-22)31-25(21)20-12-6-2-7-13-20/h1-18H,28H2,(H,30,33)/b29-16+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,26,16,17,18,19,21,22,20,23,24,25,27,31,29,32,28,30,33,34/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d10s11;d12s13;d17s18;d16;d14s15;s20;s19s21;d23;s21;s25;d24;w26;s16s22s28;s23;s27s29;d27;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s31;s31;s32;/rC:-7.9333,-4.0907,0;-3.8833,2.1124,0;4.1777,1.8781,0;-7.193,-4.763,0;-7.7269,-3.1122,0;-3.1424,2.784,0;-3.6779,1.1337,0;3.9712,.8996,0;3.4374,2.5504,0;-6.2366,-4.4537,0;-6.7704,-2.8029,0;-2.1863,2.4737,0;-2.7217,.8234,0;3.0148,.5903,0;2.4809,2.2411,0;1.0015,0,0;-4.26,-3.7522,0;-6.0204,-3.4721,0;-1.9711,1.4919,0;-5.0689,-3.1644,0;;2.2648,1.2595,0;-4.7569,-2.2128,0;-.3065,.9518,0;-3.7553,-2.2131,0;-.5888,-.8082,0;-3.1665,-1.4048,0;.5008,1.5426,0;-1.5832,-.7024,0;1.3133,.9518,0;-5.3434,-1.4029,0;-2.1721,-1.5107,0;-3.572,-.4907,0;-3.4471,-3.1692,0;-8.409,-4.2445,0;-4.3589,2.2667,0;4.6534,2.0319,0;-7.2984,-5.2518,0;-8.0984,-2.7776,0;-3.2473,3.2728,0;-4.0498,.7995,0;4.3428,.565,0;3.5427,3.0392,0;-5.8665,-4.7899,0;-6.6672,-2.3137,0;-1.8158,2.8095,0;-2.619,.3341,0;2.9116,.101,0;2.1108,2.5773,0;1.2949,-.4049,0;-4.2616,-4.2522,0;-.3861,-1.2653,0;-5.1394,-.9464,0;-5.8408,-1.4544,0;-1.9693,-1.9677,0;
Duplicates	CHEMBL5198505
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198505.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198505.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198505.sdf