CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107318_t0 (7798)

Formula C₂₁H₁₉N₄O₄S

MW 423.47

InChIKey PAQBHXDEBBJUMZ-NGUJHYJONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 5.4822

PSA 120.12

MR 120.1

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.15896

PM7_Total_Energy_ev -4927.76107

PM7_Electronic_Energy_ev -41276.78927

PM7_Dipole_Debye 18.3235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.466

PM7_LUMO_Energy_ev -5.901

PM7_COSMO_Area_square_ang 392.86

PM7_COSMO_Volue_cubic_ang 476.25

PM7_Electron_Affinity_ev 5.901

PM7_Ionization_Energy_ev 11.466

PM7_Energy_Gap_ev 5.565

PM7_Global_Hardness_ev 2.7825

PM7_Global_Softness_ev 0.35938903863432164

PM7_Chemical_Potential_ev -8.6835

PM7_Electronigativity_ev 8.6835

PM7_Back_Donation_Energy_ev -0.695625

PM7_Electrophilicity_ev 13.54953679245283

OPENEYE_Name ~{N}-[4-[(10-methyl-2-nitro-acridin-10-ium-9-yl)amino]phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3cc(ccc3[n+]2C)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES O[N](=O)c1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c([n+]2C)cccc1

InChI 1/C21H18N4O4S/c1-24-19-6-4-3-5-17(19)21(18-13-16(25(26)27)11-12-20(18)24)22-14-7-9-15(10-8-14)23-30(2,28)29/h3-13,23H,1-2H3/p+1/fC21H19N4O4S/h22H/q+1

InChI_3D 1S/C21H19N4O4S/c1-24-19-6-4-3-5-17(19)21(18-13-16(25(26)27)11-12-20(18)24)22-14-7-9-15(10-8-14)23-30(2,28)29/h3-13,23H,1-2H3,(H,26,27)/p+1

AuxInfo 1/5/N:20,21,1,2,3,4,6,7,8,9,10,5,11,16,17,19,12,13,14,15,18,23,24,22,25,26,27,28,29,30/E:(7,8)(9,10)(26,27)(28,29)/F:m/E:m/CRV:25.5,30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCN+NNN+O-OOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d6;s7;d5;;d3;s11;d4s12;s5s13;s6d7;s8d9;s12d13;s10d11;;;s14d15s20;s16s18;s17;s19;s25;d25;;;s21s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;5.2154,.0028,0;2.6029,-2.5046,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;6.0818,.5022,0;6.0824,1.5022,0;6.9475,.0016,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;5.6486,-1.2557,0;4.3406,1.0094,0;3.1029,-2.5051,0;2.6024,-3.0046,0;2.1029,-2.5041,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;-2.1823,4.7491,0;

Duplicates CHEMBL107318_t0;CHEMBL107318_t1;CHEMBL609707_m2_t0;CHEMBL609707_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107318_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107318_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107318_t0.sdf

Formula	C₂₁H₁₉N₄O₄S
MW	423.47
InChIKey	PAQBHXDEBBJUMZ-NGUJHYJONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	5.4822
PSA	120.12
MR	120.1
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.15896
PM7_Total_Energy_ev	-4927.76107
PM7_Electronic_Energy_ev	-41276.78927
PM7_Dipole_Debye	18.3235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.466
PM7_LUMO_Energy_ev	-5.901
PM7_COSMO_Area_square_ang	392.86
PM7_COSMO_Volue_cubic_ang	476.25
PM7_Electron_Affinity_ev	5.901
PM7_Ionization_Energy_ev	11.466
PM7_Energy_Gap_ev	5.565
PM7_Global_Hardness_ev	2.7825
PM7_Global_Softness_ev	0.35938903863432164
PM7_Chemical_Potential_ev	-8.6835
PM7_Electronigativity_ev	8.6835
PM7_Back_Donation_Energy_ev	-0.695625
PM7_Electrophilicity_ev	13.54953679245283
OPENEYE_Name	~{N}-[4-[(10-methyl-2-nitro-acridin-10-ium-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cc(ccc3[n+]2C)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	O[N](=O)c1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c([n+]2C)cccc1
InChI	1/C21H18N4O4S/c1-24-19-6-4-3-5-17(19)21(18-13-16(25(26)27)11-12-20(18)24)22-14-7-9-15(10-8-14)23-30(2,28)29/h3-13,23H,1-2H3/p+1/fC21H19N4O4S/h22H/q+1
InChI_3D	1S/C21H19N4O4S/c1-24-19-6-4-3-5-17(19)21(18-13-16(25(26)27)11-12-20(18)24)22-14-7-9-15(10-8-14)23-30(2,28)29/h3-13,23H,1-2H3,(H,26,27)/p+1
AuxInfo	1/5/N:20,21,1,2,3,4,6,7,8,9,10,5,11,16,17,19,12,13,14,15,18,23,24,22,25,26,27,28,29,30/E:(7,8)(9,10)(26,27)(28,29)/F:m/E:m/CRV:25.5,30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCN+NNN+O-OOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d6;s7;d5;;d3;s11;d4s12;s5s13;s6d7;s8d9;s12d13;s10d11;;;s14d15s20;s16s18;s17;s19;s25;d25;;;s21s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;5.2154,.0028,0;2.6029,-2.5046,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;6.0818,.5022,0;6.0824,1.5022,0;6.9475,.0016,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;5.6486,-1.2557,0;4.3406,1.0094,0;3.1029,-2.5051,0;2.6024,-3.0046,0;2.1029,-2.5041,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;-2.1823,4.7491,0;
Duplicates	CHEMBL107318_t0;CHEMBL107318_t1;CHEMBL609707_m2_t0;CHEMBL609707_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107318_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107318_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107318_t0.sdf