CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107031 (7463)

Formula C₂₁H₂₀N₄O₂S

MW 392.47

InChIKey NDKFTGZTWXRXKS-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 6.2017

PSA 105.49

MR 116.433

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.74177

PM7_Total_Energy_ev -4360.5564

PM7_Electronic_Energy_ev -35906.46858

PM7_Dipole_Debye 4.43312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.128

PM7_LUMO_Energy_ev -1.561

PM7_COSMO_Area_square_ang 387.45

PM7_COSMO_Volue_cubic_ang 454.22

PM7_Electron_Affinity_ev 1.561

PM7_Ionization_Energy_ev 8.128

PM7_Energy_Gap_ev 6.567

PM7_Global_Hardness_ev 3.2835

PM7_Global_Softness_ev 0.30455306837216384

PM7_Chemical_Potential_ev -4.8445

PM7_Electronigativity_ev 4.8445

PM7_Back_Donation_Energy_ev -0.820875

PM7_Electrophilicity_ev 3.5738054286584435

OPENEYE_Name ~{N}-[4-[(3-aminoacridin-9-yl)amino]-3-methyl-phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N)Nc4ccc(cc4C)NS(=O)(=O)C

Canonical_SMILES Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2C)NS(=O)(=O)C)cccc1

InChI 1/C21H20N4O2S/c1-13-11-15(25-28(2,26)27)8-10-18(13)24-21-16-5-3-4-6-19(16)23-20-12-14(22)7-9-17(20)21/h3-12,25H,22H2,1-2H3,(H,23,24)/f/h24H

InChI_3D 1S/C21H20N4O2S/c1-13-11-15(25-28(2,26)27)8-10-18(13)24-21-16-5-3-4-6-19(16)23-20-12-14(22)7-9-17(20)21/h3-12,25H,22H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:20,21,1,2,3,5,6,7,4,8,9,10,13,17,16,11,12,18,14,15,19,23,22,24,25,26,27,28/E:(26,27)/F:m/E:m/CRV:28.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;s9;d5s11;s10s12;s7d9;s6d10;s8d13;s11d12;s13;;s14d15;s17;s18s19;s16;;;s21s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s23;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;-.6633,2.3782,0;.2086,1.8779,0;.2002,3.883,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.072,3.3828,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.6631,3.3782,0;5.2158,-1.0053,0;1.0807,2.3776,0;2.6012,.5067,0;1.9352,3.8876,0;-3.2598,2.8712,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5985,1.5067,0;-1.5304,3.8759,0;-2.8974,4.2382,0;-1.8928,2.5089,0;-2.3951,3.3736,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;-1.096,2.1276,0;.2084,1.3779,0;.1981,4.383,0;4.3417,-2.0068,0;2.1877,3.456,0;1.6828,4.3192,0;2.3668,4.14,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;6.0808,-2.0062,0;6.5146,-1.2566,0;3.0309,1.7579,0;-1.5318,4.3759,0;

Duplicates CHEMBL107031

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107031.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107031.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107031.sdf

Formula	C₂₁H₂₀N₄O₂S
MW	392.47
InChIKey	NDKFTGZTWXRXKS-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	6.2017
PSA	105.49
MR	116.433
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.74177
PM7_Total_Energy_ev	-4360.5564
PM7_Electronic_Energy_ev	-35906.46858
PM7_Dipole_Debye	4.43312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.128
PM7_LUMO_Energy_ev	-1.561
PM7_COSMO_Area_square_ang	387.45
PM7_COSMO_Volue_cubic_ang	454.22
PM7_Electron_Affinity_ev	1.561
PM7_Ionization_Energy_ev	8.128
PM7_Energy_Gap_ev	6.567
PM7_Global_Hardness_ev	3.2835
PM7_Global_Softness_ev	0.30455306837216384
PM7_Chemical_Potential_ev	-4.8445
PM7_Electronigativity_ev	4.8445
PM7_Back_Donation_Energy_ev	-0.820875
PM7_Electrophilicity_ev	3.5738054286584435
OPENEYE_Name	~{N}-[4-[(3-aminoacridin-9-yl)amino]-3-methyl-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N)Nc4ccc(cc4C)NS(=O)(=O)C
Canonical_SMILES	Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2C)NS(=O)(=O)C)cccc1
InChI	1/C21H20N4O2S/c1-13-11-15(25-28(2,26)27)8-10-18(13)24-21-16-5-3-4-6-19(16)23-20-12-14(22)7-9-17(20)21/h3-12,25H,22H2,1-2H3,(H,23,24)/f/h24H
InChI_3D	1S/C21H20N4O2S/c1-13-11-15(25-28(2,26)27)8-10-18(13)24-21-16-5-3-4-6-19(16)23-20-12-14(22)7-9-17(20)21/h3-12,25H,22H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:20,21,1,2,3,5,6,7,4,8,9,10,13,17,16,11,12,18,14,15,19,23,22,24,25,26,27,28/E:(26,27)/F:m/E:m/CRV:28.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;s9;d5s11;s10s12;s7d9;s6d10;s8d13;s11d12;s13;;s14d15;s17;s18s19;s16;;;s21s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s23;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;-.6633,2.3782,0;.2086,1.8779,0;.2002,3.883,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.072,3.3828,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.6631,3.3782,0;5.2158,-1.0053,0;1.0807,2.3776,0;2.6012,.5067,0;1.9352,3.8876,0;-3.2598,2.8712,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5985,1.5067,0;-1.5304,3.8759,0;-2.8974,4.2382,0;-1.8928,2.5089,0;-2.3951,3.3736,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;-1.096,2.1276,0;.2084,1.3779,0;.1981,4.383,0;4.3417,-2.0068,0;2.1877,3.456,0;1.6828,4.3192,0;2.3668,4.14,0;-3.0087,2.4389,0;-3.511,3.3036,0;-3.6922,2.6201,0;6.0808,-2.0062,0;6.5146,-1.2566,0;3.0309,1.7579,0;-1.5318,4.3759,0;
Duplicates	CHEMBL107031
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107031.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107031.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107031.sdf