CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106618 (6995)

Formula C₂₁H₁₉N₃O₄S₂

MW 441.52

InChIKey ZXBFSTKRIBQFHS-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 6.0918

PSA 113.2

MR 120.928

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.76707

PM7_Total_Energy_ev -4927.90619

PM7_Electronic_Energy_ev -41254.75053

PM7_Dipole_Debye 2.16257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.415

PM7_LUMO_Energy_ev -1.767

PM7_COSMO_Area_square_ang 399.01

PM7_COSMO_Volue_cubic_ang 477.4

PM7_Electron_Affinity_ev 1.767

PM7_Ionization_Energy_ev 8.415

PM7_Energy_Gap_ev 6.648

PM7_Global_Hardness_ev 3.324

PM7_Global_Softness_ev 0.3008423586040915

PM7_Chemical_Potential_ev -5.091

PM7_Electronigativity_ev 5.091

PM7_Back_Donation_Energy_ev -0.831

PM7_Electrophilicity_ev 3.898658393501805

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)phenyl]-~{N}-methylsulfonyl-methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N(S(=O)(=O)C)S(=O)(=O)C

Canonical_SMILES CS(=O)(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C21H19N3O4S2/c1-29(25,26)24(30(2,27)28)16-13-11-15(12-14-16)22-21-17-7-3-5-9-19(17)23-20-10-6-4-8-18(20)21/h3-14H,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H19N3O4S2/c1-29(25,26)24(30(2,27)28)16-13-11-15(12-14-16)22-21-17-7-3-5-9-19(17)23-20-10-6-4-8-18(20)21/h3-14H,1-2H3,(H,22,23)

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,23,22,24,25,26,27,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(25,26,27,28)(29,30)/F:m/E:m/CRV:29.6,30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s15d16;s17s19;s18;;;;;s20s24d25d26;s21s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.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;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;-3.2598,2.8712,0;-1.5358,5.8759,0;2.6038,-1.5046,0;2.5985,1.5067,0;-1.5304,3.8759,0;-2.8974,4.2382,0;-1.8928,2.5089,0;-.5331,4.8785,0;-2.5331,4.8732,0;-2.3951,3.3736,0;-1.5331,4.8759,0;-.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;.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;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;-2.0358,5.8745,0;-1.0358,5.8772,0;-1.5371,6.3759,0;3.0309,1.7579,0;

Duplicates CHEMBL106618

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106618.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106618.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106618.sdf

Formula	C₂₁H₁₉N₃O₄S₂
MW	441.52
InChIKey	ZXBFSTKRIBQFHS-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	6.0918
PSA	113.2
MR	120.928
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.76707
PM7_Total_Energy_ev	-4927.90619
PM7_Electronic_Energy_ev	-41254.75053
PM7_Dipole_Debye	2.16257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.415
PM7_LUMO_Energy_ev	-1.767
PM7_COSMO_Area_square_ang	399.01
PM7_COSMO_Volue_cubic_ang	477.4
PM7_Electron_Affinity_ev	1.767
PM7_Ionization_Energy_ev	8.415
PM7_Energy_Gap_ev	6.648
PM7_Global_Hardness_ev	3.324
PM7_Global_Softness_ev	0.3008423586040915
PM7_Chemical_Potential_ev	-5.091
PM7_Electronigativity_ev	5.091
PM7_Back_Donation_Energy_ev	-0.831
PM7_Electrophilicity_ev	3.898658393501805
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)phenyl]-~{N}-methylsulfonyl-methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N(S(=O)(=O)C)S(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C21H19N3O4S2/c1-29(25,26)24(30(2,27)28)16-13-11-15(12-14-16)22-21-17-7-3-5-9-19(17)23-20-10-6-4-8-18(20)21/h3-14H,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H19N3O4S2/c1-29(25,26)24(30(2,27)28)16-13-11-15(12-14-16)22-21-17-7-3-5-9-19(17)23-20-10-6-4-8-18(20)21/h3-14H,1-2H3,(H,22,23)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,23,22,24,25,26,27,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(25,26,27,28)(29,30)/F:m/E:m/CRV:29.6,30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s15d16;s17s19;s18;;;;;s20s24d25d26;s21s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.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;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;-3.2598,2.8712,0;-1.5358,5.8759,0;2.6038,-1.5046,0;2.5985,1.5067,0;-1.5304,3.8759,0;-2.8974,4.2382,0;-1.8928,2.5089,0;-.5331,4.8785,0;-2.5331,4.8732,0;-2.3951,3.3736,0;-1.5331,4.8759,0;-.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;.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;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;-2.0358,5.8745,0;-1.0358,5.8772,0;-1.5371,6.3759,0;3.0309,1.7579,0;
Duplicates	CHEMBL106618
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106618.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106618.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106618.sdf