CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108994 (9634)

Formula C₂₁H₁₉IN₄O₃S

MW 534.37

InChIKey CCXCEZOYQGNSQK-LNNLXFCONA-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 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.34

logP 6.5065

PSA 114.72

MR 130.676

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.4673

PM7_Total_Energy_ev -4865.02083

PM7_Electronic_Energy_ev -40697.35516

PM7_Dipole_Debye 5.58274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.013

PM7_LUMO_Energy_ev -1.783

PM7_COSMO_Area_square_ang 430

PM7_COSMO_Volue_cubic_ang 502.6

PM7_Electron_Affinity_ev 1.783

PM7_Ionization_Energy_ev 8.013

PM7_Energy_Gap_ev 6.23

PM7_Global_Hardness_ev 3.115

PM7_Global_Softness_ev 0.32102728731942215

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -0.77875

PM7_Electrophilicity_ev 3.850787158908507

OPENEYE_Name ~{N}-[4-[(2-amino-6-iodo-acridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide

SMILES c1cc(cc2c1c(c3cc(ccc3n2)N)Nc4ccc(cc4OC)NS(=O)(=O)C)I

Canonical_SMILES COc1cc(ccc1Nc1c2cc(N)ccc2nc2c1ccc(c2)I)NS(=O)(=O)C

InChI 1/C21H19IN4O3S/c1-29-20-11-14(26-30(2,27)28)5-8-18(20)25-21-15-6-3-12(22)9-19(15)24-17-7-4-13(23)10-16(17)21/h3-11,26H,23H2,1-2H3,(H,24,25)/f/h25H

InChI_3D 1S/C21H19IN4O3S/c1-29-20-11-14(26-30(2,27)28)5-8-18(20)25-21-15-6-3-12(22)9-19(15)24-17-7-4-13(23)10-16(17)21/h3-11,26H,23H2,1-2H3,(H,24,25)

AuxInfo 1/1/N:20,21,6,3,4,1,2,5,8,7,9,19,14,15,10,11,12,16,13,18,17,30,23,22,24,25,26,27,28,29/E:(27,28)/F:m/E:m/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSIHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;d1;;;;s1;s7;s2s11;s8d10;s3d7;s4d9;s5;s10d11;s9d16;s6d8;;;d12s13;s14;s16s17;s15;;;s18s20;s21s25d26d27;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s23;s23;s24;s25;/rC:.8679,.5079,0;4.3422,-1.5068,0;5.2158,-1.0053,0;-.6564,3.1178,0;.211,2.6202,0;;4.3415,.5094,0;.8679,-1.5033,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;0,-1.0057,0;2.811,4.1425,0;-2.2008,6.982,0;2.6038,-1.5046,0;6.0818,.5022,0;2.5965,2.2567,0;-2.1867,4.9821,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.8653,-1.507,0;.8679,1.0079,0;4.3417,-2.0068,0;5.6486,-1.2558,0;-1.088,2.8654,0;.213,2.1202,0;-.4337,.2487,0;4.3406,1.0094,0;.8677,-2.0033,0;.1984,5.1253,0;2.5634,3.7081,0;3.0585,4.5769,0;3.2454,3.895,0;-2.7008,6.9785,0;-1.7008,6.9856,0;-2.2043,7.482,0;6.0821,1.0022,0;6.5146,.2519,0;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL108994

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108994.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108994.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108994.sdf

Formula	C₂₁H₁₉IN₄O₃S
MW	534.37
InChIKey	CCXCEZOYQGNSQK-LNNLXFCONA-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	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.34
logP	6.5065
PSA	114.72
MR	130.676
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.4673
PM7_Total_Energy_ev	-4865.02083
PM7_Electronic_Energy_ev	-40697.35516
PM7_Dipole_Debye	5.58274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.013
PM7_LUMO_Energy_ev	-1.783
PM7_COSMO_Area_square_ang	430
PM7_COSMO_Volue_cubic_ang	502.6
PM7_Electron_Affinity_ev	1.783
PM7_Ionization_Energy_ev	8.013
PM7_Energy_Gap_ev	6.23
PM7_Global_Hardness_ev	3.115
PM7_Global_Softness_ev	0.32102728731942215
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-0.77875
PM7_Electrophilicity_ev	3.850787158908507
OPENEYE_Name	~{N}-[4-[(2-amino-6-iodo-acridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1cc(cc2c1c(c3cc(ccc3n2)N)Nc4ccc(cc4OC)NS(=O)(=O)C)I
Canonical_SMILES	COc1cc(ccc1Nc1c2cc(N)ccc2nc2c1ccc(c2)I)NS(=O)(=O)C
InChI	1/C21H19IN4O3S/c1-29-20-11-14(26-30(2,27)28)5-8-18(20)25-21-15-6-3-12(22)9-19(15)24-17-7-4-13(23)10-16(17)21/h3-11,26H,23H2,1-2H3,(H,24,25)/f/h25H
InChI_3D	1S/C21H19IN4O3S/c1-29-20-11-14(26-30(2,27)28)5-8-18(20)25-21-15-6-3-12(22)9-19(15)24-17-7-4-13(23)10-16(17)21/h3-11,26H,23H2,1-2H3,(H,24,25)
AuxInfo	1/1/N:20,21,6,3,4,1,2,5,8,7,9,19,14,15,10,11,12,16,13,18,17,30,23,22,24,25,26,27,28,29/E:(27,28)/F:m/E:m/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSIHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;d1;;;;s1;s7;s2s11;s8d10;s3d7;s4d9;s5;s10d11;s9d16;s6d8;;;d12s13;s14;s16s17;s15;;;s18s20;s21s25d26d27;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s23;s23;s24;s25;/rC:.8679,.5079,0;4.3422,-1.5068,0;5.2158,-1.0053,0;-.6564,3.1178,0;.211,2.6202,0;;4.3415,.5094,0;.8679,-1.5033,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;0,-1.0057,0;2.811,4.1425,0;-2.2008,6.982,0;2.6038,-1.5046,0;6.0818,.5022,0;2.5965,2.2567,0;-2.1867,4.9821,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.8653,-1.507,0;.8679,1.0079,0;4.3417,-2.0068,0;5.6486,-1.2558,0;-1.088,2.8654,0;.213,2.1202,0;-.4337,.2487,0;4.3406,1.0094,0;.8677,-2.0033,0;.1984,5.1253,0;2.5634,3.7081,0;3.0585,4.5769,0;3.2454,3.895,0;-2.7008,6.9785,0;-1.7008,6.9856,0;-2.2043,7.482,0;6.0821,1.0022,0;6.5146,.2519,0;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL108994
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108994.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108994.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108994.sdf