CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106370 (6706)

Formula C₂₄H₁₉N₃O₂S

MW 413.49

InChIKey PZHAHIYIPFGBSG-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 6.8831

PSA 79.47

MR 124.568

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.20051

PM7_Total_Energy_ev -4528.86711

PM7_Electronic_Energy_ev -37980.11803

PM7_Dipole_Debye 6.25509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.321

PM7_LUMO_Energy_ev -1.673

PM7_COSMO_Area_square_ang 402.82

PM7_COSMO_Volue_cubic_ang 471.44

PM7_Electron_Affinity_ev 1.673

PM7_Ionization_Energy_ev 8.321

PM7_Energy_Gap_ev 6.648

PM7_Global_Hardness_ev 3.324

PM7_Global_Softness_ev 0.3008423586040915

PM7_Chemical_Potential_ev -4.997

PM7_Electronigativity_ev 4.997

PM7_Back_Donation_Energy_ev -0.831

PM7_Electrophilicity_ev 3.7560182009626955

OPENEYE_Name ~{N}-[4-(benzo[c]acridin-7-ylamino)phenyl]methanesulfonamide

SMILES c1ccc2c(c1)ccc3c2nc4ccccc4c3Nc5ccc(cc5)NS(=O)(=O)C

Canonical_SMILES CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc1c2cccc1

InChI 1/C24H19N3O2S/c1-30(28,29)27-18-13-11-17(12-14-18)25-24-20-8-4-5-9-22(20)26-23-19-7-3-2-6-16(19)10-15-21(23)24/h2-15,27H,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H19N3O2S/c1-30(28,29)27-18-13-11-17(12-14-18)25-24-20-8-4-5-9-22(20)26-23-19-7-3-2-6-16(19)10-15-21(23)24/h2-15,27H,1H3,(H,25,26)

AuxInfo 1/1/N:24,1,2,3,4,5,6,7,10,8,11,12,13,14,9,15,21,22,16,17,18,19,20,23,26,25,27,28,29,30/E:(11,12)(13,14)(28,29)/F:m/E:m/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;;d11;s12;d5s8;d6s15;d7;s9;d10s17;s16s18;s11d12;s13d14;s17d18;;s19d20;s21s23;s22;;;s24s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s26;s27;/rC:;-.874,.5136,0;-6.1156,-2.5002,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-1.7588,.0143,0;-5.2449,-2.9996,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-5.2449,-.9818,0;-1.141,-5.1386,0;-2.0152,-6.6373,0;-.2727,-5.6451,0;-1.1469,-7.1438,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-2.6355,-2.5051,0;-4.3742,-1.4914,0;-2.6308,-1.4988,0;-2.0078,-5.6373,0;-.2713,-6.6502,0;-3.5117,-3.0056,0;2.9769,-6.5397,0;-3.5031,-.9878,0;-3.5195,-4.7556,0;1.2404,-7.532,0;2.6048,-7.9041,0;1.6125,-6.1676,0;2.1086,-7.0358,0;.4353,.2461,0;-.8696,1.0136,0;-6.5483,-2.7508,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-2.1902,.267,0;-5.2444,-3.4996,0;-.4654,-2.7667,0;-1.774,-3.5096,0;-5.2449,-.4818,0;-1.1395,-4.6386,0;-2.4497,-6.8848,0;.1607,-5.3957,0;-1.1506,-7.6438,0;2.7288,-6.1056,0;3.2249,-6.9738,0;3.411,-6.2916,0;-3.9536,-5.0037,0;1.2382,-8.032,0;

Duplicates CHEMBL106370

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106370.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106370.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106370.sdf

Formula	C₂₄H₁₉N₃O₂S
MW	413.49
InChIKey	PZHAHIYIPFGBSG-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	6.8831
PSA	79.47
MR	124.568
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.20051
PM7_Total_Energy_ev	-4528.86711
PM7_Electronic_Energy_ev	-37980.11803
PM7_Dipole_Debye	6.25509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.321
PM7_LUMO_Energy_ev	-1.673
PM7_COSMO_Area_square_ang	402.82
PM7_COSMO_Volue_cubic_ang	471.44
PM7_Electron_Affinity_ev	1.673
PM7_Ionization_Energy_ev	8.321
PM7_Energy_Gap_ev	6.648
PM7_Global_Hardness_ev	3.324
PM7_Global_Softness_ev	0.3008423586040915
PM7_Chemical_Potential_ev	-4.997
PM7_Electronigativity_ev	4.997
PM7_Back_Donation_Energy_ev	-0.831
PM7_Electrophilicity_ev	3.7560182009626955
OPENEYE_Name	~{N}-[4-(benzo[c]acridin-7-ylamino)phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)ccc3c2nc4ccccc4c3Nc5ccc(cc5)NS(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc1c2cccc1
InChI	1/C24H19N3O2S/c1-30(28,29)27-18-13-11-17(12-14-18)25-24-20-8-4-5-9-22(20)26-23-19-7-3-2-6-16(19)10-15-21(23)24/h2-15,27H,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H19N3O2S/c1-30(28,29)27-18-13-11-17(12-14-18)25-24-20-8-4-5-9-22(20)26-23-19-7-3-2-6-16(19)10-15-21(23)24/h2-15,27H,1H3,(H,25,26)
AuxInfo	1/1/N:24,1,2,3,4,5,6,7,10,8,11,12,13,14,9,15,21,22,16,17,18,19,20,23,26,25,27,28,29,30/E:(11,12)(13,14)(28,29)/F:m/E:m/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;;d11;s12;d5s8;d6s15;d7;s9;d10s17;s16s18;s11d12;s13d14;s17d18;;s19d20;s21s23;s22;;;s24s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s26;s27;/rC:;-.874,.5136,0;-6.1156,-2.5002,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-1.7588,.0143,0;-5.2449,-2.9996,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-5.2449,-.9818,0;-1.141,-5.1386,0;-2.0152,-6.6373,0;-.2727,-5.6451,0;-1.1469,-7.1438,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-2.6355,-2.5051,0;-4.3742,-1.4914,0;-2.6308,-1.4988,0;-2.0078,-5.6373,0;-.2713,-6.6502,0;-3.5117,-3.0056,0;2.9769,-6.5397,0;-3.5031,-.9878,0;-3.5195,-4.7556,0;1.2404,-7.532,0;2.6048,-7.9041,0;1.6125,-6.1676,0;2.1086,-7.0358,0;.4353,.2461,0;-.8696,1.0136,0;-6.5483,-2.7508,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-2.1902,.267,0;-5.2444,-3.4996,0;-.4654,-2.7667,0;-1.774,-3.5096,0;-5.2449,-.4818,0;-1.1395,-4.6386,0;-2.4497,-6.8848,0;.1607,-5.3957,0;-1.1506,-7.6438,0;2.7288,-6.1056,0;3.2249,-6.9738,0;3.411,-6.2916,0;-3.9536,-5.0037,0;1.2382,-8.032,0;
Duplicates	CHEMBL106370
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106370.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106370.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106370.sdf