CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197749_p0_t0 (2540645)

Formula C₁₈H₁₉ClN₄O₃S

MW 406.89

InChIKey SWAOBCQKKPYMOI-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 4.7547

PSA 119.33

MR 110.298

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.84272

PM7_Total_Energy_ev -4537.36246

PM7_Electronic_Energy_ev -37029.81063

PM7_Dipole_Debye 8.53498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 368.79

PM7_COSMO_Volue_cubic_ang 460.87

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -4.965

PM7_Electronigativity_ev 4.965

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 3.2912182910547396

OPENEYE_Name ~{N}'-[2-(5-chloro-2-nitro-phenyl)sulfanylphenyl]-2-pyrrolidin-1-yl-acetohydrazide

SMILES c1ccc(c(c1)NNC(=O)CN2CCCC2)Sc3cc(ccc3[N+](=O)[O-])Cl

Canonical_SMILES O=C(CN1CCCC1)NNc1ccccc1Sc1cc(Cl)ccc1[N](=O)O

InChI 1/C18H19ClN4O3S/c19-13-7-8-15(23(25)26)17(11-13)27-16-6-2-1-5-14(16)20-21-18(24)12-22-9-3-4-10-22/h1-2,5-8,11,20H,3-4,9-10,12H2,(H,21,24)/f/h21H

InChI_3D 1S/C18H20ClN4O3S/c19-13-7-8-15(23(25)26)17(11-13)27-16-6-2-1-5-14(16)20-21-18(24)12-22-9-3-4-10-22/h1-2,5-8,11,20H,3-4,9-10,12H2,(H,21,24)(H,25,26)

AuxInfo 1/1/N:1,2,14,15,3,5,6,4,16,17,7,18,12,8,9,10,11,13,27,20,21,19,22,24,23,25,26/E:(3,4)(9,10)(25,26)/F:m/E:m/CRV:23.5/rA:46nCCCCCCCCCCCCCCCCCCNNNN+O-OOSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;;s14;s14;s15;s13;s16s17s18;s8;s13s20;s9;s22;d13;d22;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:-2.9725,5.5321,0;-2.9799,6.5321,0;-2.1056,5.0335,0;1.1341,9.932,0;-2.1116,7.0386,0;.2621,10.432,0;-.6009,8.9268,0;-1.2374,5.5399,0;1.1343,8.932,0;-1.2359,6.5451,0;.2712,8.4269,0;-.6098,9.9319,0;.4977,3.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;-.3706,5.0413,0;-.369,4.0413,0;2.0018,8.4346,0;2.0048,7.4346,0;1.363,4.0439,0;2.8663,8.9373,0;.2757,7.4269,0;-1.4774,10.4293,0;-3.4044,5.2802,0;-3.4143,6.7795,0;-2.1041,4.5335,0;1.5668,10.1827,0;-2.1153,7.5386,0;.2621,10.932,0;-1.0324,8.6742,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9993,2.5434,0;-.0007,2.5418,0;.0621,5.2919,0;-.8017,3.7906,0;

Duplicates CHEMBL5197749_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197749_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197749_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197749_p0_t0.sdf

Formula	C₁₈H₁₉ClN₄O₃S
MW	406.89
InChIKey	SWAOBCQKKPYMOI-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	4.7547
PSA	119.33
MR	110.298
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.84272
PM7_Total_Energy_ev	-4537.36246
PM7_Electronic_Energy_ev	-37029.81063
PM7_Dipole_Debye	8.53498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	368.79
PM7_COSMO_Volue_cubic_ang	460.87
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-4.965
PM7_Electronigativity_ev	4.965
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	3.2912182910547396
OPENEYE_Name	~{N}'-[2-(5-chloro-2-nitro-phenyl)sulfanylphenyl]-2-pyrrolidin-1-yl-acetohydrazide
SMILES	c1ccc(c(c1)NNC(=O)CN2CCCC2)Sc3cc(ccc3[N+](=O)[O-])Cl
Canonical_SMILES	O=C(CN1CCCC1)NNc1ccccc1Sc1cc(Cl)ccc1[N](=O)O
InChI	1/C18H19ClN4O3S/c19-13-7-8-15(23(25)26)17(11-13)27-16-6-2-1-5-14(16)20-21-18(24)12-22-9-3-4-10-22/h1-2,5-8,11,20H,3-4,9-10,12H2,(H,21,24)/f/h21H
InChI_3D	1S/C18H20ClN4O3S/c19-13-7-8-15(23(25)26)17(11-13)27-16-6-2-1-5-14(16)20-21-18(24)12-22-9-3-4-10-22/h1-2,5-8,11,20H,3-4,9-10,12H2,(H,21,24)(H,25,26)
AuxInfo	1/1/N:1,2,14,15,3,5,6,4,16,17,7,18,12,8,9,10,11,13,27,20,21,19,22,24,23,25,26/E:(3,4)(9,10)(25,26)/F:m/E:m/CRV:23.5/rA:46nCCCCCCCCCCCCCCCCCCNNNN+O-OOSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;;s14;s14;s15;s13;s16s17s18;s8;s13s20;s9;s22;d13;d22;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:-2.9725,5.5321,0;-2.9799,6.5321,0;-2.1056,5.0335,0;1.1341,9.932,0;-2.1116,7.0386,0;.2621,10.432,0;-.6009,8.9268,0;-1.2374,5.5399,0;1.1343,8.932,0;-1.2359,6.5451,0;.2712,8.4269,0;-.6098,9.9319,0;.4977,3.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;-.3706,5.0413,0;-.369,4.0413,0;2.0018,8.4346,0;2.0048,7.4346,0;1.363,4.0439,0;2.8663,8.9373,0;.2757,7.4269,0;-1.4774,10.4293,0;-3.4044,5.2802,0;-3.4143,6.7795,0;-2.1041,4.5335,0;1.5668,10.1827,0;-2.1153,7.5386,0;.2621,10.932,0;-1.0324,8.6742,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9993,2.5434,0;-.0007,2.5418,0;.0621,5.2919,0;-.8017,3.7906,0;
Duplicates	CHEMBL5197749_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197749_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197749_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197749_p0_t0.sdf