CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194395_t0 (2537006)

Formula C₂₀H₁₂F₃N₅O₃S

MW 459.41

InChIKey DCWYWZXDRIHVAD-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 4.9734

PSA 139.78

MR 115.389

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.70894

PM7_Total_Energy_ev -6004.08894

PM7_Electronic_Energy_ev -44092.6827

PM7_Dipole_Debye 4.2278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.572

PM7_LUMO_Energy_ev -2.12

PM7_COSMO_Area_square_ang 410.64

PM7_COSMO_Volue_cubic_ang 463.65

PM7_Electron_Affinity_ev 2.12

PM7_Ionization_Energy_ev 9.572

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -5.846

PM7_Electronigativity_ev 5.846

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 4.586113258185722

OPENEYE_Name 8-nitro-2-(3-phenyl-4,6-dihydro-1~{H}-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1ccc(cc1)c2c3c([nH]n2)CN(C3)c4nc(=O)c5cc(cc(c5s4)[N+](=O)[O-])C(F)(F)F

Canonical_SMILES O[N](=O)c1cc(cc2c1sc(nc2=O)N1Cc2c(C1)c(n[nH]2)c1ccccc1)C(F)(F)F

InChI 1/C20H12F3N5O3S/c21-20(22,23)11-6-12-17(15(7-11)28(30)31)32-19(24-18(12)29)27-8-13-14(9-27)25-26-16(13)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,25,26)/f/h25H

InChI_3D 1S/C20H13F3N5O3S/c21-20(22,23)11-6-12-17(15(7-11)28(30)31)32-19(24-18(12)29)27-8-13-14(9-27)25-26-16(13)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,25,26)(H,30,31)

AuxInfo 1/1/N:1,2,3,4,5,6,7,18,19,8,11,9,10,15,12,14,13,16,17,20,29,30,31,22,23,21,24,25,27,26,28,32/E:(2,3)(4,5)(21,22,23)(30,31)/F:m/E:m/CRV:28.5/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;s6d7;s7;s9d12;s8s10;d10;s9;;s10;s15;s11;d14;s16d17;s15s21;s17s18s19;s12;s25;d16;d25;s20;s20;s20;s13s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s23;/rC:5.4887,6.4051,0;6.4392,6.0944,0;4.7404,5.7416,0;6.6435,5.1101,0;4.9448,4.7574,0;.8679,-.4977,0;0,1.0056,0;5.8974,4.4367,0;1.7371,0,0;5.4279,2.7177,0;;.8679,1.5135,0;1.7358,1.0056,0;6.1006,3.4576,0;5.9238,1.8492,0;2.6038,-.4989,0;3.4735,1.0079,0;4.4442,2.5083,0;5.2583,1.0994,0;-.8653,-.5013,0;7.0123,3.0467,0;3.4748,.0023,0;6.9029,2.0525,0;4.3394,1.5082,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;5.387,6.8947,0;6.8119,6.4277,0;4.2659,5.8991,0;7.1188,4.9548,0;4.5706,4.4257,0;.8677,-.9977,0;-.4337,1.2543,0;3.9442,2.5081,0;4.3918,3.0055,0;5.6643,.8075,0;5.0095,.6658,0;7.2729,1.7162,0;

Duplicates CHEMBL5194395_t0;CHEMBL5194395_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194395_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194395_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194395_t0.sdf

Formula	C₂₀H₁₂F₃N₅O₃S
MW	459.41
InChIKey	DCWYWZXDRIHVAD-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	4.9734
PSA	139.78
MR	115.389
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.70894
PM7_Total_Energy_ev	-6004.08894
PM7_Electronic_Energy_ev	-44092.6827
PM7_Dipole_Debye	4.2278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.572
PM7_LUMO_Energy_ev	-2.12
PM7_COSMO_Area_square_ang	410.64
PM7_COSMO_Volue_cubic_ang	463.65
PM7_Electron_Affinity_ev	2.12
PM7_Ionization_Energy_ev	9.572
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-5.846
PM7_Electronigativity_ev	5.846
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	4.586113258185722
OPENEYE_Name	8-nitro-2-(3-phenyl-4,6-dihydro-1~{H}-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1ccc(cc1)c2c3c([nH]n2)CN(C3)c4nc(=O)c5cc(cc(c5s4)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	O[N](=O)c1cc(cc2c1sc(nc2=O)N1Cc2c(C1)c(n[nH]2)c1ccccc1)C(F)(F)F
InChI	1/C20H12F3N5O3S/c21-20(22,23)11-6-12-17(15(7-11)28(30)31)32-19(24-18(12)29)27-8-13-14(9-27)25-26-16(13)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,25,26)/f/h25H
InChI_3D	1S/C20H13F3N5O3S/c21-20(22,23)11-6-12-17(15(7-11)28(30)31)32-19(24-18(12)29)27-8-13-14(9-27)25-26-16(13)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,25,26)(H,30,31)
AuxInfo	1/1/N:1,2,3,4,5,6,7,18,19,8,11,9,10,15,12,14,13,16,17,20,29,30,31,22,23,21,24,25,27,26,28,32/E:(2,3)(4,5)(21,22,23)(30,31)/F:m/E:m/CRV:28.5/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;s6d7;s7;s9d12;s8s10;d10;s9;;s10;s15;s11;d14;s16d17;s15s21;s17s18s19;s12;s25;d16;d25;s20;s20;s20;s13s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s23;/rC:5.4887,6.4051,0;6.4392,6.0944,0;4.7404,5.7416,0;6.6435,5.1101,0;4.9448,4.7574,0;.8679,-.4977,0;0,1.0056,0;5.8974,4.4367,0;1.7371,0,0;5.4279,2.7177,0;;.8679,1.5135,0;1.7358,1.0056,0;6.1006,3.4576,0;5.9238,1.8492,0;2.6038,-.4989,0;3.4735,1.0079,0;4.4442,2.5083,0;5.2583,1.0994,0;-.8653,-.5013,0;7.0123,3.0467,0;3.4748,.0023,0;6.9029,2.0525,0;4.3394,1.5082,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;5.387,6.8947,0;6.8119,6.4277,0;4.2659,5.8991,0;7.1188,4.9548,0;4.5706,4.4257,0;.8677,-.9977,0;-.4337,1.2543,0;3.9442,2.5081,0;4.3918,3.0055,0;5.6643,.8075,0;5.0095,.6658,0;7.2729,1.7162,0;
Duplicates	CHEMBL5194395_t0;CHEMBL5194395_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194395_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194395_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194395_t0.sdf