CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197749_p0_t1 (2540646)

Formula C₁₈H₂₀ClN₄O₃S

MW 407.89

InChIKey SWAOBCQKKPYMOI-FJWBQCEFNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 5.0775

PSA 116.69

MR 112.841

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.77569

PM7_Total_Energy_ev -4544.50705

PM7_Electronic_Energy_ev -36703.29953

PM7_Dipole_Debye 24.38041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.23

PM7_LUMO_Energy_ev -4.191

PM7_COSMO_Area_square_ang 384.97

PM7_COSMO_Volue_cubic_ang 457.97

PM7_Electron_Affinity_ev 4.191

PM7_Ionization_Energy_ev 11.23

PM7_Energy_Gap_ev 7.039

PM7_Global_Hardness_ev 3.5195

PM7_Global_Softness_ev 0.2841312686461145

PM7_Chemical_Potential_ev -7.7105

PM7_Electronigativity_ev 7.7105

PM7_Back_Donation_Energy_ev -0.879875

PM7_Electrophilicity_ev 8.446059134820286

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

SMILES c1ccc(c(c1)NNC(=O)C[NH+]2CCCC2)Sc3cc(ccc3N(=O)=O)Cl

Canonical_SMILES O=C(C[NH+]1CCCC1)NNc1ccccc1Sc1cc(Cl)ccc1N(=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)/p+1/fC18H20ClN4O3S/h21-22H/q+1

InChI_3D 1S/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)/p+1

AuxInfo 1/1/N:1,2,14,15,3,5,6,4,16,17,7,18,12,8,9,10,11,13,27,19,20,22,21,23,24,25,26/E:(3,4)(9,10)(25,26)/F:m/E:m/CRV:23.5/rA:47nCCCCCCCCCCCCCCCCCCNNNN+OOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;;s14;s14;s15;s13;s8;s13s19;s9;s16s17s18;d13;d21;d21;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;/rC:-5.2533,2.7362,0;-5.9284,3.474,0;-4.2756,2.9463,0;-5.1495,8.7539,0;-5.6227,4.4316,0;-6.1319,8.5413,0;-5.765,6.8456,0;-3.9699,3.9039,0;-4.4798,8.0113,0;-4.6419,4.6514,0;-4.7825,7.0582,0;-6.4447,7.5861,0;-1.3437,3.5823,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;-2.9922,4.1139,0;-2.3214,3.3722,0;-3.5024,8.2228,0;.5008,1.5426,0;-1.0368,4.534,0;-2.8305,7.4821,0;-3.1969,9.175,0;-4.1096,6.3185,0;-7.4221,7.3746,0;-5.4054,2.2599,0;-6.4168,3.3668,0;-3.9397,2.576,0;-4.996,9.2298,0;-5.9602,4.8004,0;-6.4668,8.9127,0;-5.9163,6.369,0;.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;-.3021,3.1759,0;-1.0438,2.5052,0;-2.8387,4.5898,0;-2.4749,2.8964,0;.835,1.9145,0;

Duplicates CHEMBL5197749_p0_t1;CHEMBL5197749_p7_t0;CHEMBL5197749_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197749_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197749_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197749_p0_t1.sdf

Formula	C₁₈H₂₀ClN₄O₃S
MW	407.89
InChIKey	SWAOBCQKKPYMOI-FJWBQCEFNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	5.0775
PSA	116.69
MR	112.841
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.77569
PM7_Total_Energy_ev	-4544.50705
PM7_Electronic_Energy_ev	-36703.29953
PM7_Dipole_Debye	24.38041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.23
PM7_LUMO_Energy_ev	-4.191
PM7_COSMO_Area_square_ang	384.97
PM7_COSMO_Volue_cubic_ang	457.97
PM7_Electron_Affinity_ev	4.191
PM7_Ionization_Energy_ev	11.23
PM7_Energy_Gap_ev	7.039
PM7_Global_Hardness_ev	3.5195
PM7_Global_Softness_ev	0.2841312686461145
PM7_Chemical_Potential_ev	-7.7105
PM7_Electronigativity_ev	7.7105
PM7_Back_Donation_Energy_ev	-0.879875
PM7_Electrophilicity_ev	8.446059134820286
OPENEYE_Name	~{N}'-[2-(5-chloro-2-nitro-phenyl)sulfanylphenyl]-2-pyrrolidin-1-ium-1-yl-acetohydrazide
SMILES	c1ccc(c(c1)NNC(=O)C[NH+]2CCCC2)Sc3cc(ccc3N(=O)=O)Cl
Canonical_SMILES	O=C(C[NH+]1CCCC1)NNc1ccccc1Sc1cc(Cl)ccc1N(=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)/p+1/fC18H20ClN4O3S/h21-22H/q+1
InChI_3D	1S/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)/p+1
AuxInfo	1/1/N:1,2,14,15,3,5,6,4,16,17,7,18,12,8,9,10,11,13,27,19,20,22,21,23,24,25,26/E:(3,4)(9,10)(25,26)/F:m/E:m/CRV:23.5/rA:47nCCCCCCCCCCCCCCCCCCNNNN+OOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;;s14;s14;s15;s13;s8;s13s19;s9;s16s17s18;d13;d21;d21;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;/rC:-5.2533,2.7362,0;-5.9284,3.474,0;-4.2756,2.9463,0;-5.1495,8.7539,0;-5.6227,4.4316,0;-6.1319,8.5413,0;-5.765,6.8456,0;-3.9699,3.9039,0;-4.4798,8.0113,0;-4.6419,4.6514,0;-4.7825,7.0582,0;-6.4447,7.5861,0;-1.3437,3.5823,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;-2.9922,4.1139,0;-2.3214,3.3722,0;-3.5024,8.2228,0;.5008,1.5426,0;-1.0368,4.534,0;-2.8305,7.4821,0;-3.1969,9.175,0;-4.1096,6.3185,0;-7.4221,7.3746,0;-5.4054,2.2599,0;-6.4168,3.3668,0;-3.9397,2.576,0;-4.996,9.2298,0;-5.9602,4.8004,0;-6.4668,8.9127,0;-5.9163,6.369,0;.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;-.3021,3.1759,0;-1.0438,2.5052,0;-2.8387,4.5898,0;-2.4749,2.8964,0;.835,1.9145,0;
Duplicates	CHEMBL5197749_p0_t1;CHEMBL5197749_p7_t0;CHEMBL5197749_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197749_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197749_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197749_p0_t1.sdf