CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106030 (6321)

Formula C₂₁H₁₉N₃O₂S

MW 377.46

InChIKey ZZXTZXMJMMKSHL-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

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 3.45

logP 6.0383

PSA 79.47

MR 112.028

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.88431

PM7_Total_Energy_ev -4160.51911

PM7_Electronic_Energy_ev -33908.9252

PM7_Dipole_Debye 4.65516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.381

PM7_LUMO_Energy_ev -1.756

PM7_COSMO_Area_square_ang 367.17

PM7_COSMO_Volue_cubic_ang 436.38

PM7_Electron_Affinity_ev 1.756

PM7_Ionization_Energy_ev 8.381

PM7_Energy_Gap_ev 6.625

PM7_Global_Hardness_ev 3.3125

PM7_Global_Softness_ev 0.3018867924528302

PM7_Chemical_Potential_ev -5.0685

PM7_Electronigativity_ev 5.0685

PM7_Back_Donation_Energy_ev -0.828125

PM7_Electrophilicity_ev 3.877689396226415

OPENEYE_Name ~{N}-[3-(acridin-9-ylamino)-2-methyl-phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4cccc(c4C)NS(=O)(=O)C

Canonical_SMILES Cc1c(cccc1NS(=O)(=O)C)Nc1c2ccccc2nc2c1cccc2

InChI 1/C21H19N3O2S/c1-14-17(12-7-13-18(14)24-27(2,25)26)23-21-15-8-3-5-10-19(15)22-20-11-6-4-9-16(20)21/h3-13,24H,1-2H3,(H,22,23)/f/h23H

InChI_3D 1S/C21H19N3O2S/c1-14-17(12-7-13-18(14)24-27(2,25)26)23-21-15-8-3-5-10-19(15)22-20-11-6-4-9-16(20)21/h3-13,24H,1-2H3,(H,22,23)

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,11,14,12,13,17,18,15,16,19,22,23,24,25,26,27/E:(3,4)(5,6)(8,9)(10,11)(15,16)(19,20)(25,26)/F:m/E:m/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;s3;d4;d5;s5;d6;s7;;d8s12;s9s13;s10d14;d11s14;s12d13;s14;;s15d16;s17s19;s18;;;s21s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;5.1962,2.7611,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3293,2.2626,0;5.195,3.7663,0;1.7358,0,0;3.4735,.0022,0;3.46,3.7642,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;4.3269,4.273,0;2.6012,.5067,0;1.9408,4.6329,0;6.0556,7.0251,0;2.6038,-1.5046,0;2.5965,2.2567,0;4.3247,6.023,0;4.6891,7.3894,0;5.6912,5.6586,0;5.1901,6.524,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;5.6292,2.511,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3299,1.7626,0;5.6284,4.0156,0;1.6926,4.1988,0;1.5067,4.8811,0;2.189,5.0669,0;6.3061,6.5924,0;5.805,7.4578,0;6.4883,7.2756,0;2.1628,2.5055,0;3.8914,6.2724,0;

Duplicates CHEMBL106030;CHEMBL1202981_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106030.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106030.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106030.sdf

Formula	C₂₁H₁₉N₃O₂S
MW	377.46
InChIKey	ZZXTZXMJMMKSHL-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
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	3.45
logP	6.0383
PSA	79.47
MR	112.028
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.88431
PM7_Total_Energy_ev	-4160.51911
PM7_Electronic_Energy_ev	-33908.9252
PM7_Dipole_Debye	4.65516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.381
PM7_LUMO_Energy_ev	-1.756
PM7_COSMO_Area_square_ang	367.17
PM7_COSMO_Volue_cubic_ang	436.38
PM7_Electron_Affinity_ev	1.756
PM7_Ionization_Energy_ev	8.381
PM7_Energy_Gap_ev	6.625
PM7_Global_Hardness_ev	3.3125
PM7_Global_Softness_ev	0.3018867924528302
PM7_Chemical_Potential_ev	-5.0685
PM7_Electronigativity_ev	5.0685
PM7_Back_Donation_Energy_ev	-0.828125
PM7_Electrophilicity_ev	3.877689396226415
OPENEYE_Name	~{N}-[3-(acridin-9-ylamino)-2-methyl-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4cccc(c4C)NS(=O)(=O)C
Canonical_SMILES	Cc1c(cccc1NS(=O)(=O)C)Nc1c2ccccc2nc2c1cccc2
InChI	1/C21H19N3O2S/c1-14-17(12-7-13-18(14)24-27(2,25)26)23-21-15-8-3-5-10-19(15)22-20-11-6-4-9-16(20)21/h3-13,24H,1-2H3,(H,22,23)/f/h23H
InChI_3D	1S/C21H19N3O2S/c1-14-17(12-7-13-18(14)24-27(2,25)26)23-21-15-8-3-5-10-19(15)22-20-11-6-4-9-16(20)21/h3-13,24H,1-2H3,(H,22,23)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,11,14,12,13,17,18,15,16,19,22,23,24,25,26,27/E:(3,4)(5,6)(8,9)(10,11)(15,16)(19,20)(25,26)/F:m/E:m/CRV:27.6/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1;d2;s3;d4;d5;s5;d6;s7;;d8s12;s9s13;s10d14;d11s14;s12d13;s14;;s15d16;s17s19;s18;;;s21s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;5.1962,2.7611,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3293,2.2626,0;5.195,3.7663,0;1.7358,0,0;3.4735,.0022,0;3.46,3.7642,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;4.3269,4.273,0;2.6012,.5067,0;1.9408,4.6329,0;6.0556,7.0251,0;2.6038,-1.5046,0;2.5965,2.2567,0;4.3247,6.023,0;4.6891,7.3894,0;5.6912,5.6586,0;5.1901,6.524,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;5.6292,2.511,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3299,1.7626,0;5.6284,4.0156,0;1.6926,4.1988,0;1.5067,4.8811,0;2.189,5.0669,0;6.3061,6.5924,0;5.805,7.4578,0;6.4883,7.2756,0;2.1628,2.5055,0;3.8914,6.2724,0;
Duplicates	CHEMBL106030;CHEMBL1202981_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106030.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106030.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106030.sdf