CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188773 (103063)

Formula C₁₇H₁₆N₄O₃S

MW 356.4

InChIKey JFAVFYXYKVKSTM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.8583

PSA 106.67

MR 94.9904

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.70102

PM7_Total_Energy_ev -4109.92947

PM7_Electronic_Energy_ev -32271.37045

PM7_Dipole_Debye 5.06501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 336.86

PM7_COSMO_Volue_cubic_ang 402.07

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -4.782

PM7_Electronigativity_ev 4.782

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 2.7644492263056093

OPENEYE_Name ~{N}-(4-aminophenyl)sulfonyl-~{N}-(2-phenylpyrazol-3-yl)acetamide

SMILES c1ccc(cc1)n2c(ccn2)N(C(=O)C)S(=O)(=O)c3ccc(cc3)N

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)N(c1ccnn1c1ccccc1)C(=O)C

InChI 1/C17H16N4O3S/c1-13(22)21(25(23,24)16-9-7-14(18)8-10-16)17-11-12-19-20(17)15-5-3-2-4-6-15/h2-12H,18H2,1H3

InChI_3D 1S/C17H16N4O3S/c1-13(22)21(25(23,24)16-9-7-14(18)8-10-16)17-11-12-19-20(17)15-5-3-2-4-6-15/h2-12H,18H2,1H3

AuxInfo 1/0/N:17,1,2,3,4,5,6,7,8,9,10,11,16,13,12,14,15,20,18,19,21,22,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(23,24)/CRV:25.6/rA:41nCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s10;d4s5;s6d7;s8d9;d10;;s16;d11;s12s15s18;s13;s15s16;d16;;;s14s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s20;s20;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;1.3878,-4.9783,0;-.1964,-4.2707,0;1.7978,-4.0605,0;.2136,-3.3529,0;;-.3065,.9518,0;2.2648,1.2595,0;.3928,-5.0787,0;1.2127,-3.2431,0;1.0015,0,0;3.0231,-1.3137,0;3.6099,-2.1234,0;.5008,1.5426,0;1.3133,.9518,0;-.3209,-6.6766,0;2.0284,-1.417,0;3.4309,-.4006,0;2.5336,-2.7379,0;.7075,-1.9222,0;1.6206,-2.3301,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;1.6806,-5.3836,0;-.6936,-4.3231,0;2.2952,-4.0103,0;-.081,-2.9489,0;-.2944,-.4041,0;-.7821,1.1061,0;3.205,-2.4168,0;4.0147,-1.83,0;3.9033,-2.5283,0;-.8182,-6.7282,0;-.0275,-7.0814,0;

Duplicates ChEBI188773

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188773.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188773.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188773.sdf

Formula	C₁₇H₁₆N₄O₃S
MW	356.4
InChIKey	JFAVFYXYKVKSTM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.8583
PSA	106.67
MR	94.9904
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.70102
PM7_Total_Energy_ev	-4109.92947
PM7_Electronic_Energy_ev	-32271.37045
PM7_Dipole_Debye	5.06501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	336.86
PM7_COSMO_Volue_cubic_ang	402.07
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-4.782
PM7_Electronigativity_ev	4.782
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	2.7644492263056093
OPENEYE_Name	~{N}-(4-aminophenyl)sulfonyl-~{N}-(2-phenylpyrazol-3-yl)acetamide
SMILES	c1ccc(cc1)n2c(ccn2)N(C(=O)C)S(=O)(=O)c3ccc(cc3)N
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)N(c1ccnn1c1ccccc1)C(=O)C
InChI	1/C17H16N4O3S/c1-13(22)21(25(23,24)16-9-7-14(18)8-10-16)17-11-12-19-20(17)15-5-3-2-4-6-15/h2-12H,18H2,1H3
InChI_3D	1S/C17H16N4O3S/c1-13(22)21(25(23,24)16-9-7-14(18)8-10-16)17-11-12-19-20(17)15-5-3-2-4-6-15/h2-12H,18H2,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,6,7,8,9,10,11,16,13,12,14,15,20,18,19,21,22,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(23,24)/CRV:25.6/rA:41nCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s10;d4s5;s6d7;s8d9;d10;;s16;d11;s12s15s18;s13;s15s16;d16;;;s14s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s20;s20;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;1.3878,-4.9783,0;-.1964,-4.2707,0;1.7978,-4.0605,0;.2136,-3.3529,0;;-.3065,.9518,0;2.2648,1.2595,0;.3928,-5.0787,0;1.2127,-3.2431,0;1.0015,0,0;3.0231,-1.3137,0;3.6099,-2.1234,0;.5008,1.5426,0;1.3133,.9518,0;-.3209,-6.6766,0;2.0284,-1.417,0;3.4309,-.4006,0;2.5336,-2.7379,0;.7075,-1.9222,0;1.6206,-2.3301,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;1.6806,-5.3836,0;-.6936,-4.3231,0;2.2952,-4.0103,0;-.081,-2.9489,0;-.2944,-.4041,0;-.7821,1.1061,0;3.205,-2.4168,0;4.0147,-1.83,0;3.9033,-2.5283,0;-.8182,-6.7282,0;-.0275,-7.0814,0;
Duplicates	ChEBI188773
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188773.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188773.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188773.sdf