CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192535_p0 (2534929)

Formula C₂₇H₃₀N₄O₂S

MW 474.62

InChIKey NEUGYMPPLQXINJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 4.7415

PSA 78.32

MR 144.554

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.80632

PM7_Total_Energy_ev -5231.47294

PM7_Electronic_Energy_ev -50107.99362

PM7_Dipole_Debye 4.39208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.491

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 470.57

PM7_COSMO_Volue_cubic_ang 588.32

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 8.491

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 2.990759925393019

OPENEYE_Name ethyl 6-[(4-benzylpiperazin-1-yl)methyl]-5-(p-tolyl)imidazo[2,1-b]thiazole-3-carboxylate

SMILES c1ccc(cc1)CN2CCN(CC2)Cc3c(n4c(n3)scc4C(=O)OCC)c5ccc(cc5)C

Canonical_SMILES CCOC(=O)c1csc2n1c(c1ccc(cc1)C)c(n2)CN1CCN(CC1)Cc1ccccc1

InChI 1/C27H30N4O2S/c1-3-33-26(32)24-19-34-27-28-23(25(31(24)27)22-11-9-20(2)10-12-22)18-30-15-13-29(14-16-30)17-21-7-5-4-6-8-21/h4-12,19H,3,13-18H2,1-2H3

InChI_3D 1S/C27H30N4O2S/c1-3-33-26(32)24-19-34-27-28-23(25(31(24)27)22-11-9-20(2)10-12-22)18-30-15-13-29(14-16-30)17-21-7-5-4-6-8-21/h4-12,19H,3,13-18H2,1-2H3

AuxInfo 1/0/N:24,23,27,1,2,3,6,7,8,9,4,5,19,20,21,22,25,26,16,11,12,10,14,17,13,18,15,28,30,31,29,32,33,34/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;d13;;;d16;s17;;;s19;s20;s11;;s12;s14;s24;s14d15;s13s15s17;s19s20s25;s21s22s26;d18;s18s27;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-8.0205,.0364,0;-7.5191,.9016,0;-7.527,-.8333,0;-.7088,-1.9621,0;.9388,-2.5057,0;-6.5139,.8971,0;-6.5218,-.8379,0;-1.0238,-2.9167,0;.6238,-3.4603,0;.2709,-1.7614,0;-.3591,-3.6706,0;-6.0101,.0273,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;3.0186,-2.4881,0;-3.5086,.8833,0;-3.5165,-.8514,0;-2.5035,.8788,0;-2.5114,-.856,0;-.6724,-4.6202,0;4.6041,-4.6062,0;-5.0101,.0227,0;-1,.0045,0;4.2999,-3.6535,0;.5915,.8064,0;1.5367,-.5071,0;-4.0102,.0182,0;-2,.0091,0;2.3457,-3.2278,0;3.9957,-2.7009,0;2.4944,.797,0;-8.5205,.0387,0;-7.7677,1.3354,0;-7.7796,-1.2648,0;-1.0412,-1.5885,0;1.4282,-2.4033,0;-6.2632,1.3297,0;-6.275,-1.2728,0;-1.5136,-3.0169,0;.9578,-3.8324,0;3.5782,-.0174,0;-3.978,1.0556,0;-3.42,1.3754,0;-3.4324,-1.3443,0;-3.9874,-1.0195,0;-2.5891,1.3714,0;-2.0336,1.0495,0;-2.043,-1.031,0;-2.6014,-1.3478,0;-1.1472,-4.4636,0;-.1976,-4.7769,0;-.8291,-5.0951,0;5.0804,-4.4541,0;4.1278,-4.7583,0;4.7562,-5.0825,0;-5.0079,.5227,0;-5.0124,-.4773,0;-1.0023,-.4955,0;-.9977,.5045,0;3.8236,-3.8056,0;4.7762,-3.5014,0;

Duplicates CHEMBL5192535_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192535_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192535_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192535_p0.sdf

Formula	C₂₇H₃₀N₄O₂S
MW	474.62
InChIKey	NEUGYMPPLQXINJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	4.7415
PSA	78.32
MR	144.554
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.80632
PM7_Total_Energy_ev	-5231.47294
PM7_Electronic_Energy_ev	-50107.99362
PM7_Dipole_Debye	4.39208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.491
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	470.57
PM7_COSMO_Volue_cubic_ang	588.32
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	8.491
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	2.990759925393019
OPENEYE_Name	ethyl 6-[(4-benzylpiperazin-1-yl)methyl]-5-(p-tolyl)imidazo[2,1-b]thiazole-3-carboxylate
SMILES	c1ccc(cc1)CN2CCN(CC2)Cc3c(n4c(n3)scc4C(=O)OCC)c5ccc(cc5)C
Canonical_SMILES	CCOC(=O)c1csc2n1c(c1ccc(cc1)C)c(n2)CN1CCN(CC1)Cc1ccccc1
InChI	1/C27H30N4O2S/c1-3-33-26(32)24-19-34-27-28-23(25(31(24)27)22-11-9-20(2)10-12-22)18-30-15-13-29(14-16-30)17-21-7-5-4-6-8-21/h4-12,19H,3,13-18H2,1-2H3
InChI_3D	1S/C27H30N4O2S/c1-3-33-26(32)24-19-34-27-28-23(25(31(24)27)22-11-9-20(2)10-12-22)18-30-15-13-29(14-16-30)17-21-7-5-4-6-8-21/h4-12,19H,3,13-18H2,1-2H3
AuxInfo	1/0/N:24,23,27,1,2,3,6,7,8,9,4,5,19,20,21,22,25,26,16,11,12,10,14,17,13,18,15,28,30,31,29,32,33,34/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;d13;;;d16;s17;;;s19;s20;s11;;s12;s14;s24;s14d15;s13s15s17;s19s20s25;s21s22s26;d18;s18s27;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-8.0205,.0364,0;-7.5191,.9016,0;-7.527,-.8333,0;-.7088,-1.9621,0;.9388,-2.5057,0;-6.5139,.8971,0;-6.5218,-.8379,0;-1.0238,-2.9167,0;.6238,-3.4603,0;.2709,-1.7614,0;-.3591,-3.6706,0;-6.0101,.0273,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;3.0186,-2.4881,0;-3.5086,.8833,0;-3.5165,-.8514,0;-2.5035,.8788,0;-2.5114,-.856,0;-.6724,-4.6202,0;4.6041,-4.6062,0;-5.0101,.0227,0;-1,.0045,0;4.2999,-3.6535,0;.5915,.8064,0;1.5367,-.5071,0;-4.0102,.0182,0;-2,.0091,0;2.3457,-3.2278,0;3.9957,-2.7009,0;2.4944,.797,0;-8.5205,.0387,0;-7.7677,1.3354,0;-7.7796,-1.2648,0;-1.0412,-1.5885,0;1.4282,-2.4033,0;-6.2632,1.3297,0;-6.275,-1.2728,0;-1.5136,-3.0169,0;.9578,-3.8324,0;3.5782,-.0174,0;-3.978,1.0556,0;-3.42,1.3754,0;-3.4324,-1.3443,0;-3.9874,-1.0195,0;-2.5891,1.3714,0;-2.0336,1.0495,0;-2.043,-1.031,0;-2.6014,-1.3478,0;-1.1472,-4.4636,0;-.1976,-4.7769,0;-.8291,-5.0951,0;5.0804,-4.4541,0;4.1278,-4.7583,0;4.7562,-5.0825,0;-5.0079,.5227,0;-5.0124,-.4773,0;-1.0023,-.4955,0;-.9977,.5045,0;3.8236,-3.8056,0;4.7762,-3.5014,0;
Duplicates	CHEMBL5192535_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192535_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192535_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192535_p0.sdf