CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106318 (6644)

Formula C₂₁H₁₈N₂O₃S

MW 378.44

InChIKey KVDHROFNMRTEFZ-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 5.7157

PSA 87.67

MR 109.102

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.23081

PM7_Total_Energy_ev -4256.29739

PM7_Electronic_Energy_ev -32610.39448

PM7_Dipole_Debye 3.08388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.364

PM7_LUMO_Energy_ev -1.733

PM7_COSMO_Area_square_ang 380.13

PM7_COSMO_Volue_cubic_ang 431.78

PM7_Electron_Affinity_ev 1.733

PM7_Ionization_Energy_ev 8.364

PM7_Energy_Gap_ev 6.631

PM7_Global_Hardness_ev 3.3155

PM7_Global_Softness_ev 0.30161363293620874

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -0.828875

PM7_Electrophilicity_ev 3.8436664530236766

OPENEYE_Name 2-[4-(acridin-9-ylamino)phenyl]ethanesulfonic acid

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)CCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C21H18N2O3S/c24-27(25,26)14-13-15-9-11-16(12-10-15)22-21-17-5-1-3-7-19(17)23-20-8-4-2-6-18(20)21/h1-12H,13-14H2,(H,22,23)(H,24,25,26)/f/h22,24H

InChI_3D 1S/C21H18N2O3S/c24-27(25,26)14-13-15-9-11-16(12-10-15)22-21-17-5-1-3-7-19(17)23-20-8-4-2-6-18(20)21/h1-12H,13-14H2,(H,22,23)(H,24,25,26)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,20,21,15,18,13,14,16,17,19,23,22,24,25,26,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(19,20)(24,25,26)/F:1,2,3,4,5,6,9,10,7,8,11,12,20,21,15,18,13,14,16,17,19,23,22,26,24,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(19,20)(25,26)/CRV:27.6/rA:45nCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;s16d17;s18s19;;;;s21d24d25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s23;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7128,4.6479,0;7.5775,5.1502,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.9398,6.5172,0;8.9445,4.7878,0;9.3068,6.1548,0;8.4421,5.6525,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;2.1628,2.5055,0;9.3055,6.6548,0;

Duplicates CHEMBL106318

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106318.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106318.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106318.sdf

Formula	C₂₁H₁₈N₂O₃S
MW	378.44
InChIKey	KVDHROFNMRTEFZ-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	5.7157
PSA	87.67
MR	109.102
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.23081
PM7_Total_Energy_ev	-4256.29739
PM7_Electronic_Energy_ev	-32610.39448
PM7_Dipole_Debye	3.08388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.364
PM7_LUMO_Energy_ev	-1.733
PM7_COSMO_Area_square_ang	380.13
PM7_COSMO_Volue_cubic_ang	431.78
PM7_Electron_Affinity_ev	1.733
PM7_Ionization_Energy_ev	8.364
PM7_Energy_Gap_ev	6.631
PM7_Global_Hardness_ev	3.3155
PM7_Global_Softness_ev	0.30161363293620874
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-0.828875
PM7_Electrophilicity_ev	3.8436664530236766
OPENEYE_Name	2-[4-(acridin-9-ylamino)phenyl]ethanesulfonic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)CCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C21H18N2O3S/c24-27(25,26)14-13-15-9-11-16(12-10-15)22-21-17-5-1-3-7-19(17)23-20-8-4-2-6-18(20)21/h1-12H,13-14H2,(H,22,23)(H,24,25,26)/f/h22,24H
InChI_3D	1S/C21H18N2O3S/c24-27(25,26)14-13-15-9-11-16(12-10-15)22-21-17-5-1-3-7-19(17)23-20-8-4-2-6-18(20)21/h1-12H,13-14H2,(H,22,23)(H,24,25,26)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,20,21,15,18,13,14,16,17,19,23,22,24,25,26,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(19,20)(24,25,26)/F:1,2,3,4,5,6,9,10,7,8,11,12,20,21,15,18,13,14,16,17,19,23,22,26,24,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(19,20)(25,26)/CRV:27.6/rA:45nCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;s16d17;s18s19;;;;s21d24d25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s23;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7128,4.6479,0;7.5775,5.1502,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.9398,6.5172,0;8.9445,4.7878,0;9.3068,6.1548,0;8.4421,5.6525,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;2.1628,2.5055,0;9.3055,6.6548,0;
Duplicates	CHEMBL106318
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106318.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106318.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106318.sdf