CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196405_p0 (2539198)

Formula C₂₁H₂₅N₅O₃S

MW 427.52

InChIKey NSHGWKNUZZDNQT-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 3.0941

PSA 116.21

MR 119.059

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.31286

PM7_Total_Energy_ev -4908.57008

PM7_Electronic_Energy_ev -44320.01402

PM7_Dipole_Debye 4.95882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 401.49

PM7_COSMO_Volue_cubic_ang 510.76

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 7.658

PM7_Global_Hardness_ev 3.829

PM7_Global_Softness_ev 0.26116479498563594

PM7_Chemical_Potential_ev -4.878

PM7_Electronigativity_ev 4.878

PM7_Back_Donation_Energy_ev -0.95725

PM7_Electrophilicity_ev 3.1071930007834943

OPENEYE_Name 6-(morpholinomethyl)-~{N}'-propanoyl-5-(p-tolyl)imidazo[2,1-b]thiazole-3-carbohydrazide

SMILES c1cc(ccc1c2c(nc3n2c(cs3)C(=O)NNC(=O)CC)CN4CCOCC4)C

Canonical_SMILES CCC(=O)NNC(=O)c1csc2n1c(c1ccc(cc1)C)c(n2)CN1CCOCC1

InChI 1/C21H25N5O3S/c1-3-18(27)23-24-20(28)17-13-30-21-22-16(12-25-8-10-29-11-9-25)19(26(17)21)15-6-4-14(2)5-7-15/h4-7,13H,3,8-12H2,1-2H3,(H,23,27)(H,24,28)/f/h23-24H

InChI_3D 1S/C21H25N5O3S/c1-3-18(27)23-24-20(28)17-13-30-21-22-16(12-25-8-10-29-11-9-25)19(26(17)21)15-6-4-14(2)5-7-15/h4-7,13H,3,8-12H2,1-2H3,(H,23,27)(H,24,28)

AuxInfo 1/1/N:19,18,21,3,4,1,2,14,15,16,17,20,10,6,5,8,11,13,7,12,9,22,26,25,24,23,28,27,29,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;;;s14;s15;s6;;s8;s13s19;s8d9;s7s9s11;s14s15s20;s12;s13s25;d12;d13;s16s17;s9s10;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s26;/rC:-.7088,-1.9621,0;.9388,-2.5057,0;-1.0238,-2.9167,0;.6238,-3.4603,0;.2709,-1.7614,0;-.3591,-3.6706,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;3.0186,-2.4881,0;5.277,-3.8664,0;-2.5014,-.8562,0;-2.4935,.8788,0;-3.5066,-.8516,0;-3.4987,.8834,0;-.6724,-4.6202,0;5.8854,-5.7716,0;-1,.0045,0;5.5812,-4.819,0;.5915,.8064,0;1.5367,-.5071,0;-2,.0091,0;3.9957,-2.7009,0;4.2999,-3.6535,0;2.3457,-3.2278,0;5.9499,-3.1267,0;-4.0104,.0182,0;2.4944,.797,0;-1.0412,-1.5885,0;1.4282,-2.4033,0;-1.5136,-3.0169,0;.9578,-3.8324,0;3.5782,-.0174,0;-2.032,-1.0284,0;-2.59,-1.3482,0;-2.5776,1.3717,0;-2.0226,1.0468,0;-3.421,-1.3442,0;-3.9766,-1.0223,0;-3.9671,1.0584,0;-3.4087,1.3752,0;-1.1472,-4.4636,0;-.1976,-4.7769,0;-.8291,-5.0951,0;6.3617,-5.6195,0;5.4091,-5.9237,0;6.0375,-6.2479,0;-1.0023,-.4955,0;-.9977,.5045,0;6.0575,-4.6669,0;5.1049,-4.9711,0;4.3322,-2.3311,0;3.9635,-4.0234,0;

Duplicates CHEMBL5196405_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196405_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196405_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196405_p0.sdf

Formula	C₂₁H₂₅N₅O₃S
MW	427.52
InChIKey	NSHGWKNUZZDNQT-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	3.0941
PSA	116.21
MR	119.059
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.31286
PM7_Total_Energy_ev	-4908.57008
PM7_Electronic_Energy_ev	-44320.01402
PM7_Dipole_Debye	4.95882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	401.49
PM7_COSMO_Volue_cubic_ang	510.76
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	7.658
PM7_Global_Hardness_ev	3.829
PM7_Global_Softness_ev	0.26116479498563594
PM7_Chemical_Potential_ev	-4.878
PM7_Electronigativity_ev	4.878
PM7_Back_Donation_Energy_ev	-0.95725
PM7_Electrophilicity_ev	3.1071930007834943
OPENEYE_Name	6-(morpholinomethyl)-~{N}'-propanoyl-5-(p-tolyl)imidazo[2,1-b]thiazole-3-carbohydrazide
SMILES	c1cc(ccc1c2c(nc3n2c(cs3)C(=O)NNC(=O)CC)CN4CCOCC4)C
Canonical_SMILES	CCC(=O)NNC(=O)c1csc2n1c(c1ccc(cc1)C)c(n2)CN1CCOCC1
InChI	1/C21H25N5O3S/c1-3-18(27)23-24-20(28)17-13-30-21-22-16(12-25-8-10-29-11-9-25)19(26(17)21)15-6-4-14(2)5-7-15/h4-7,13H,3,8-12H2,1-2H3,(H,23,27)(H,24,28)/f/h23-24H
InChI_3D	1S/C21H25N5O3S/c1-3-18(27)23-24-20(28)17-13-30-21-22-16(12-25-8-10-29-11-9-25)19(26(17)21)15-6-4-14(2)5-7-15/h4-7,13H,3,8-12H2,1-2H3,(H,23,27)(H,24,28)
AuxInfo	1/1/N:19,18,21,3,4,1,2,14,15,16,17,20,10,6,5,8,11,13,7,12,9,22,26,25,24,23,28,27,29,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;;;s14;s15;s6;;s8;s13s19;s8d9;s7s9s11;s14s15s20;s12;s13s25;d12;d13;s16s17;s9s10;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s26;/rC:-.7088,-1.9621,0;.9388,-2.5057,0;-1.0238,-2.9167,0;.6238,-3.4603,0;.2709,-1.7614,0;-.3591,-3.6706,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;3.0186,-2.4881,0;5.277,-3.8664,0;-2.5014,-.8562,0;-2.4935,.8788,0;-3.5066,-.8516,0;-3.4987,.8834,0;-.6724,-4.6202,0;5.8854,-5.7716,0;-1,.0045,0;5.5812,-4.819,0;.5915,.8064,0;1.5367,-.5071,0;-2,.0091,0;3.9957,-2.7009,0;4.2999,-3.6535,0;2.3457,-3.2278,0;5.9499,-3.1267,0;-4.0104,.0182,0;2.4944,.797,0;-1.0412,-1.5885,0;1.4282,-2.4033,0;-1.5136,-3.0169,0;.9578,-3.8324,0;3.5782,-.0174,0;-2.032,-1.0284,0;-2.59,-1.3482,0;-2.5776,1.3717,0;-2.0226,1.0468,0;-3.421,-1.3442,0;-3.9766,-1.0223,0;-3.9671,1.0584,0;-3.4087,1.3752,0;-1.1472,-4.4636,0;-.1976,-4.7769,0;-.8291,-5.0951,0;6.3617,-5.6195,0;5.4091,-5.9237,0;6.0375,-6.2479,0;-1.0023,-.4955,0;-.9977,.5045,0;6.0575,-4.6669,0;5.1049,-4.9711,0;4.3322,-2.3311,0;3.9635,-4.0234,0;
Duplicates	CHEMBL5196405_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196405_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196405_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196405_p0.sdf