CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47147_t0 (13761)

Formula C₂₁H₁₉Cl₃N₂O₄S

MW 501.81

InChIKey HVZVWLVEDDWLOA-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 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.65

logP 6.6862

PSA 97.64

MR 123.25

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.37116

PM7_Total_Energy_ev -5366.29029

PM7_Electronic_Energy_ev -47356.3381

PM7_Dipole_Debye 5.13896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.642

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 407.41

PM7_COSMO_Volue_cubic_ang 538.91

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 9.642

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -5.3525

PM7_Electronigativity_ev 5.3525

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 3.3394633698566265

OPENEYE_Name [1-~{tert}-butyl-3-(2,4-dichlorophenyl)-5-hydroxy-pyrazol-4-yl]-(2-chloro-4-methylsulfonyl-phenyl)methanone

SMILES c1cc(cc(c1c2c(c(n(n2)C(C)(C)C)O)C(=O)c3ccc(cc3Cl)S(=O)(=O)C)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)c1nn(c(c1C(=O)c1ccc(cc1Cl)S(=O)(=O)C)O)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/h5-10,28H,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/h5-10,28H,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;s7s9;d9;s8s9;;;;;s17s18s19;d14;s15s21s22;d16;;;s15;s10s20d25d26;s11;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s27;/rC:-2.0024,.5853,0;.3749,-2.4319,0;.7805,-3.346,0;-2.9537,.8939,0;-.8035,-4.0543,0;-2.423,2.5459,0;-1.2577,1.2604,0;-.6249,-2.3285,0;;.1964,-4.1577,0;-3.1677,1.8708,0;-1.2192,-3.1392,0;-1.4642,2.2441,0;-.3065,.9518,0;1.0015,0,0;-1.0305,-1.4144,0;3.2163,1.5672,0;2.5725,.308,0;1.9571,2.211,0;1.0155,-5.9823,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-2.0249,-1.3086,0;-.3063,-5.4796,0;1.5182,-4.6605,0;2.0284,-1.417,0;.6059,-5.07,0;-4.1202,2.1752,0;-2.2139,-3.0363,0;-.7233,2.9158,0;-1.8975,.0964,0;.6687,-2.0274,0;1.2779,-3.3975,0;-3.3241,.5581,0;-1.0955,-4.4602,0;-2.53,3.0343,0;3.3701,1.0914,0;3.0624,2.0429,0;3.692,1.721,0;3.0482,.4618,0;2.0967,.1542,0;2.7263,-.1677,0;2.4328,2.3648,0;1.4814,2.0571,0;1.8033,2.6867,0;.5594,-6.1871,0;1.4716,-5.7775,0;1.2203,-6.4384,0;2.5257,-1.3654,0;

Duplicates ChEBI47147_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47147_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47147_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47147_t0.sdf

Formula	C₂₁H₁₉Cl₃N₂O₄S
MW	501.81
InChIKey	HVZVWLVEDDWLOA-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	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.65
logP	6.6862
PSA	97.64
MR	123.25
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.37116
PM7_Total_Energy_ev	-5366.29029
PM7_Electronic_Energy_ev	-47356.3381
PM7_Dipole_Debye	5.13896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.642
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	407.41
PM7_COSMO_Volue_cubic_ang	538.91
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	9.642
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-5.3525
PM7_Electronigativity_ev	5.3525
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	3.3394633698566265
OPENEYE_Name	[1-~{tert}-butyl-3-(2,4-dichlorophenyl)-5-hydroxy-pyrazol-4-yl]-(2-chloro-4-methylsulfonyl-phenyl)methanone
SMILES	c1cc(cc(c1c2c(c(n(n2)C(C)(C)C)O)C(=O)c3ccc(cc3Cl)S(=O)(=O)C)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)c1nn(c(c1C(=O)c1ccc(cc1Cl)S(=O)(=O)C)O)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/h5-10,28H,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/h5-10,28H,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;s7s9;d9;s8s9;;;;;s17s18s19;d14;s15s21s22;d16;;;s15;s10s20d25d26;s11;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s27;/rC:-2.0024,.5853,0;.3749,-2.4319,0;.7805,-3.346,0;-2.9537,.8939,0;-.8035,-4.0543,0;-2.423,2.5459,0;-1.2577,1.2604,0;-.6249,-2.3285,0;;.1964,-4.1577,0;-3.1677,1.8708,0;-1.2192,-3.1392,0;-1.4642,2.2441,0;-.3065,.9518,0;1.0015,0,0;-1.0305,-1.4144,0;3.2163,1.5672,0;2.5725,.308,0;1.9571,2.211,0;1.0155,-5.9823,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-2.0249,-1.3086,0;-.3063,-5.4796,0;1.5182,-4.6605,0;2.0284,-1.417,0;.6059,-5.07,0;-4.1202,2.1752,0;-2.2139,-3.0363,0;-.7233,2.9158,0;-1.8975,.0964,0;.6687,-2.0274,0;1.2779,-3.3975,0;-3.3241,.5581,0;-1.0955,-4.4602,0;-2.53,3.0343,0;3.3701,1.0914,0;3.0624,2.0429,0;3.692,1.721,0;3.0482,.4618,0;2.0967,.1542,0;2.7263,-.1677,0;2.4328,2.3648,0;1.4814,2.0571,0;1.8033,2.6867,0;.5594,-6.1871,0;1.4716,-5.7775,0;1.2203,-6.4384,0;2.5257,-1.3654,0;
Duplicates	ChEBI47147_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47147_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47147_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47147_t0.sdf