CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197297_t0 (2540159)

Formula C₂₄H₁₉ClN₄O₅S

MW 510.95

InChIKey XLSBFOGTCSMNBN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.82

logP 7.3853

PSA 148.83

MR 137.621

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.3117

PM7_Total_Energy_ev -5864.88029

PM7_Electronic_Energy_ev -51691.19653

PM7_Dipole_Debye 7.73942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -1.351

PM7_COSMO_Area_square_ang 443.36

PM7_COSMO_Volue_cubic_ang 556.2

PM7_Electron_Affinity_ev 1.351

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 7.354

PM7_Global_Hardness_ev 3.677

PM7_Global_Softness_ev 0.27196083763937995

PM7_Chemical_Potential_ev -5.028

PM7_Electronigativity_ev 5.028

PM7_Back_Donation_Energy_ev -0.91925

PM7_Electrophilicity_ev 3.437691596410117

OPENEYE_Name ~{N}-(2-chlorophenyl)-2-[(2~{E})-2-[1-(1-hydroxy-2-naphthyl)ethylidene]hydrazino]-5-nitro-benzenesulfonamide

SMILES c1ccc2c(c1)ccc(c2O)C(=NNc3ccc(cc3S(=O)(=O)Nc4ccccc4Cl)[N+](=O)[O-])C

Canonical_SMILES C/C(=NNc1ccc(cc1S(=O)(=O)Nc1ccccc1Cl)[N](=O)O)/c1ccc2c(c1O)cccc2

InChI 1/C24H19ClN4O5S/c1-15(18-12-10-16-6-2-3-7-19(16)24(18)30)26-27-22-13-11-17(29(31)32)14-23(22)35(33,34)28-21-9-5-4-8-20(21)25/h2-14,27-28,30H,1H3

InChI_3D 1S/C24H20ClN4O5S/c1-15(18-12-10-16-6-2-3-7-19(16)24(18)30)26-27-22-13-11-17(29(31)32)14-23(22)35(33,34)28-21-9-5-4-8-20(21)25/h2-14,27-28,30H,1H3,(H,31,32)/b26-15+

AuxInfo 1/0/N:24,1,2,4,3,5,6,12,9,7,11,8,10,13,23,14,19,16,15,22,18,17,21,20,35,25,26,27,28,33,29,30,31,32,34/E:(31,32)(33,34)/CRV:29.5,35.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;d7;s3;;d10;s4;;d5s7;d6s14;s8;s10;d9;s11d13;s15d16;s13d17;d12s18;s16;s23;w23;s17s25;s18;s19;s28;d28;;;s20;s21s27d31d32;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s26;s27;s33;/rC:;0,1.0057,0;10.1826,6.6521,0;11.0531,6.16,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;9.3181,6.1492,0;4.3324,5.2582,0;4.3321,6.2582,0;11.0593,5.1548,0;6.0672,6.2637,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.2045,4.7584,0;9.3243,5.1441,0;5.1951,6.7635,0;2.6012,1.5124,0;6.0764,5.2586,0;10.195,4.6417,0;4.3394,1.5081,0;5.2056,1.0084,0;4.3391,2.5081,0;5.205,3.0084,0;7.8116,4.2642,0;5.1904,7.7635,0;6.0541,8.2675,0;4.322,8.2594,0;6.4468,3.8938,0;7.4412,5.629,0;2.5985,2.5124,0;6.944,4.7614,0;10.2011,3.6417,0;-.4327,-.2506,0;-.4337,1.2544,0;10.1795,7.1521,0;11.4842,6.4132,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2478,0;8.884,6.3972,0;3.8998,5.0074,0;3.8983,6.5068,0;11.4946,4.9087,0;6.4987,6.5164,0;5.4554,1.4414,0;4.9557,.5753,0;5.6386,.7585,0;5.6381,2.7585,0;7.8132,3.7642,0;2.1648,2.7612,0;

Duplicates CHEMBL5197297_t0;CHEMBL5197297_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197297_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197297_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197297_t0.sdf

Formula	C₂₄H₁₉ClN₄O₅S
MW	510.95
InChIKey	XLSBFOGTCSMNBN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.82
logP	7.3853
PSA	148.83
MR	137.621
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.3117
PM7_Total_Energy_ev	-5864.88029
PM7_Electronic_Energy_ev	-51691.19653
PM7_Dipole_Debye	7.73942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-1.351
PM7_COSMO_Area_square_ang	443.36
PM7_COSMO_Volue_cubic_ang	556.2
PM7_Electron_Affinity_ev	1.351
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	7.354
PM7_Global_Hardness_ev	3.677
PM7_Global_Softness_ev	0.27196083763937995
PM7_Chemical_Potential_ev	-5.028
PM7_Electronigativity_ev	5.028
PM7_Back_Donation_Energy_ev	-0.91925
PM7_Electrophilicity_ev	3.437691596410117
OPENEYE_Name	~{N}-(2-chlorophenyl)-2-[(2~{E})-2-[1-(1-hydroxy-2-naphthyl)ethylidene]hydrazino]-5-nitro-benzenesulfonamide
SMILES	c1ccc2c(c1)ccc(c2O)C(=NNc3ccc(cc3S(=O)(=O)Nc4ccccc4Cl)[N+](=O)[O-])C
Canonical_SMILES	C/C(=NNc1ccc(cc1S(=O)(=O)Nc1ccccc1Cl)[N](=O)O)/c1ccc2c(c1O)cccc2
InChI	1/C24H19ClN4O5S/c1-15(18-12-10-16-6-2-3-7-19(16)24(18)30)26-27-22-13-11-17(29(31)32)14-23(22)35(33,34)28-21-9-5-4-8-20(21)25/h2-14,27-28,30H,1H3
InChI_3D	1S/C24H20ClN4O5S/c1-15(18-12-10-16-6-2-3-7-19(16)24(18)30)26-27-22-13-11-17(29(31)32)14-23(22)35(33,34)28-21-9-5-4-8-20(21)25/h2-14,27-28,30H,1H3,(H,31,32)/b26-15+
AuxInfo	1/0/N:24,1,2,4,3,5,6,12,9,7,11,8,10,13,23,14,19,16,15,22,18,17,21,20,35,25,26,27,28,33,29,30,31,32,34/E:(31,32)(33,34)/CRV:29.5,35.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;d7;s3;;d10;s4;;d5s7;d6s14;s8;s10;d9;s11d13;s15d16;s13d17;d12s18;s16;s23;w23;s17s25;s18;s19;s28;d28;;;s20;s21s27d31d32;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s26;s27;s33;/rC:;0,1.0057,0;10.1826,6.6521,0;11.0531,6.16,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;9.3181,6.1492,0;4.3324,5.2582,0;4.3321,6.2582,0;11.0593,5.1548,0;6.0672,6.2637,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.2045,4.7584,0;9.3243,5.1441,0;5.1951,6.7635,0;2.6012,1.5124,0;6.0764,5.2586,0;10.195,4.6417,0;4.3394,1.5081,0;5.2056,1.0084,0;4.3391,2.5081,0;5.205,3.0084,0;7.8116,4.2642,0;5.1904,7.7635,0;6.0541,8.2675,0;4.322,8.2594,0;6.4468,3.8938,0;7.4412,5.629,0;2.5985,2.5124,0;6.944,4.7614,0;10.2011,3.6417,0;-.4327,-.2506,0;-.4337,1.2544,0;10.1795,7.1521,0;11.4842,6.4132,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2478,0;8.884,6.3972,0;3.8998,5.0074,0;3.8983,6.5068,0;11.4946,4.9087,0;6.4987,6.5164,0;5.4554,1.4414,0;4.9557,.5753,0;5.6386,.7585,0;5.6381,2.7585,0;7.8132,3.7642,0;2.1648,2.7612,0;
Duplicates	CHEMBL5197297_t0;CHEMBL5197297_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197297_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197297_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197297_t0.sdf