CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47147_t1 (13762)

Formula C₂₁H₁₉Cl₃N₂O₄S

MW 501.81

InChIKey BLGRUCNXFXNMJT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.66

logP 6.2739

PSA 97.38

MR 124.053

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.74415

PM7_Total_Energy_ev -5365.81168

PM7_Electronic_Energy_ev -47197.37812

PM7_Dipole_Debye 4.53399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -1.266

PM7_COSMO_Area_square_ang 408.01

PM7_COSMO_Volue_cubic_ang 544.19

PM7_Electron_Affinity_ev 1.266

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -5.093

PM7_Electronigativity_ev 5.093

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 3.3889010974653777

OPENEYE_Name 2-~{tert}-butyl-4-(2-chloro-4-methylsulfonyl-benzoyl)-5-(2,4-dichlorophenyl)-1~{H}-pyrazol-3-one

SMILES c1cc(cc(c1c2c(c(=O)n([nH]2)C(C)(C)C)C(=O)c3ccc(cc3Cl)S(=O)(=O)C)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)c1[nH]n(c(=O)c1C(=O)c1ccc(cc1Cl)S(=O)(=O)C)C(C)(C)C

InChI 1/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,25H,1-4H3

InChI_3D 1S/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,25H,1-4H3

AuxInfo 1/0/N:17,18,19,20,4,3,1,2,6,5,11,10,7,8,13,12,9,14,16,15,21,29,31,30,22,23,24,27,25,26,28/E:(1,2,3)(29,30)/CRV:31.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOOOSClClClHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2;;s3d5;s4d6;s5d8;s6d7;s7d9;s9;s8s9;;;;;s17s18s19;s14;s15s21s22;d16;;;d15;s10s20d25d26;s11;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:1.6157,-2.3336,0;-2.734,.297,0;-3.7284,.4029,0;2.2025,-3.1434,0;-3.917,-1.322,0;3.6105,-2.1293,0;2.0284,-1.417,0;-2.329,-.623,0;;-4.3219,-.4019,0;3.1978,-3.0459,0;-2.9185,-1.4372,0;3.0279,-1.3102,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;.4966,4.2926,0;1.4981,3.2941,0;-.5019,3.2911,0;-6.3098,-.1815,0;.4981,3.2926,0;1.3133,.9518,0;.5008,1.5426,0;-.1833,-1.7223,0;-5.2056,.7022,0;-5.4261,-1.2856,0;-1.2577,1.2604,0;-5.3159,-.2917,0;3.781,-3.8582,0;-2.5157,-2.3525,0;3.4384,-.3984,0;1.1183,-2.3845,0;-2.4389,.7007,0;-3.9298,.8605,0;1.9973,-3.5993,0;-4.2138,-1.7243,0;4.1081,-2.0806,0;-.0034,4.2918,0;.9966,4.2934,0;.4958,4.7926,0;1.4974,3.7941,0;1.4989,2.7941,0;1.9981,3.2949,0;-.5011,2.7911,0;-.5026,3.7911,0;-1.0019,3.2903,0;-6.2547,.3154,0;-6.3649,-.6785,0;-6.8067,-.1264,0;1.789,1.1056,0;

Duplicates ChEBI47147_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47147_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47147_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47147_t1.sdf

Formula	C₂₁H₁₉Cl₃N₂O₄S
MW	501.81
InChIKey	BLGRUCNXFXNMJT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.66
logP	6.2739
PSA	97.38
MR	124.053
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.74415
PM7_Total_Energy_ev	-5365.81168
PM7_Electronic_Energy_ev	-47197.37812
PM7_Dipole_Debye	4.53399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-1.266
PM7_COSMO_Area_square_ang	408.01
PM7_COSMO_Volue_cubic_ang	544.19
PM7_Electron_Affinity_ev	1.266
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-5.093
PM7_Electronigativity_ev	5.093
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	3.3889010974653777
OPENEYE_Name	2-~{tert}-butyl-4-(2-chloro-4-methylsulfonyl-benzoyl)-5-(2,4-dichlorophenyl)-1~{H}-pyrazol-3-one
SMILES	c1cc(cc(c1c2c(c(=O)n([nH]2)C(C)(C)C)C(=O)c3ccc(cc3Cl)S(=O)(=O)C)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)c1[nH]n(c(=O)c1C(=O)c1ccc(cc1Cl)S(=O)(=O)C)C(C)(C)C
InChI	1/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,25H,1-4H3
InChI_3D	1S/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,25H,1-4H3
AuxInfo	1/0/N:17,18,19,20,4,3,1,2,6,5,11,10,7,8,13,12,9,14,16,15,21,29,31,30,22,23,24,27,25,26,28/E:(1,2,3)(29,30)/CRV:31.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOOOSClClClHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2;;s3d5;s4d6;s5d8;s6d7;s7d9;s9;s8s9;;;;;s17s18s19;s14;s15s21s22;d16;;;d15;s10s20d25d26;s11;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:1.6157,-2.3336,0;-2.734,.297,0;-3.7284,.4029,0;2.2025,-3.1434,0;-3.917,-1.322,0;3.6105,-2.1293,0;2.0284,-1.417,0;-2.329,-.623,0;;-4.3219,-.4019,0;3.1978,-3.0459,0;-2.9185,-1.4372,0;3.0279,-1.3102,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;.4966,4.2926,0;1.4981,3.2941,0;-.5019,3.2911,0;-6.3098,-.1815,0;.4981,3.2926,0;1.3133,.9518,0;.5008,1.5426,0;-.1833,-1.7223,0;-5.2056,.7022,0;-5.4261,-1.2856,0;-1.2577,1.2604,0;-5.3159,-.2917,0;3.781,-3.8582,0;-2.5157,-2.3525,0;3.4384,-.3984,0;1.1183,-2.3845,0;-2.4389,.7007,0;-3.9298,.8605,0;1.9973,-3.5993,0;-4.2138,-1.7243,0;4.1081,-2.0806,0;-.0034,4.2918,0;.9966,4.2934,0;.4958,4.7926,0;1.4974,3.7941,0;1.4989,2.7941,0;1.9981,3.2949,0;-.5011,2.7911,0;-.5026,3.7911,0;-1.0019,3.2903,0;-6.2547,.3154,0;-6.3649,-.6785,0;-6.8067,-.1264,0;1.789,1.1056,0;
Duplicates	ChEBI47147_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47147_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47147_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47147_t1.sdf