CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110380 (11220)

Formula C₂₃H₂₃N₃O₂S

MW 405.51

InChIKey AGJKZTZVCZIZDH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

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 4.04

logP 6.6551

PSA 79.47

MR 121.96

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.00318

PM7_Total_Energy_ev -4460.74799

PM7_Electronic_Energy_ev -38208.37523

PM7_Dipole_Debye 5.51222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.228

PM7_LUMO_Energy_ev -1.673

PM7_COSMO_Area_square_ang 406.84

PM7_COSMO_Volue_cubic_ang 480.56

PM7_Electron_Affinity_ev 1.673

PM7_Ionization_Energy_ev 8.228

PM7_Energy_Gap_ev 6.555

PM7_Global_Hardness_ev 3.2775

PM7_Global_Softness_ev 0.30511060259344014

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -0.819375

PM7_Electrophilicity_ev 3.7387414569031274

OPENEYE_Name ~{N}-[4-[(4,5-dimethylacridin-9-yl)amino]-3-methyl-phenyl]methanesulfonamide

SMILES c1cc2c(c(c1)C)nc3c(c2Nc4ccc(cc4C)NS(=O)(=O)C)cccc3C

Canonical_SMILES Cc1cc(ccc1Nc1c2cccc(c2nc2c1cccc2C)C)NS(=O)(=O)C

InChI 1/C23H23N3O2S/c1-14-7-5-9-18-21(14)25-22-15(2)8-6-10-19(22)23(18)24-20-12-11-17(13-16(20)3)26-29(4,27)28/h5-13,26H,1-4H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H23N3O2S/c1-14-7-5-9-18-21(14)25-22-15(2)8-6-10-19(22)23(18)24-20-12-11-17(13-16(20)3)26-29(4,27)28/h5-13,26H,1-4H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,23,1,2,5,6,3,4,7,8,9,12,13,14,17,10,11,18,15,16,19,25,24,26,27,28,29/E:(1,2)(5,6)(7,8)(9,10)(14,15)(18,19)(21,22)(27,28)/F:m/E:m/CRV:29.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;d7;;s3;s4;d5;d6;s9;d10s12;s11s13;s7d9;s8d14;s10d11;s12;s13;s14;;s15d16;s18s19;s17;;;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2158,-1.0053,0;-.0148,2.7549,0;.8571,2.2546,0;.8487,4.2598,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7206,3.7595,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.0146,3.7549,0;1.7292,2.7544,0;2.6012,.5067,0;.8676,-2.5033,0;4.3412,-2.5068,0;2.5838,4.2643,0;-.8873,6.2526,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8819,4.2526,0;-1.8846,5.2499,0;.1154,5.2553,0;-.8846,5.2526,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,-1.2558,0;-.4475,2.5044,0;.8569,1.7546,0;.8466,4.7598,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;2.8362,3.8327,0;2.3313,4.6959,0;3.0154,4.5168,0;-.3873,6.2539,0;-1.3873,6.2513,0;-.8886,6.7526,0;3.0289,2.5078,0;-1.3143,4.0015,0;

Duplicates CHEMBL110380

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110380.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110380.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110380.sdf

Formula	C₂₃H₂₃N₃O₂S
MW	405.51
InChIKey	AGJKZTZVCZIZDH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
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	4.04
logP	6.6551
PSA	79.47
MR	121.96
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.00318
PM7_Total_Energy_ev	-4460.74799
PM7_Electronic_Energy_ev	-38208.37523
PM7_Dipole_Debye	5.51222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.228
PM7_LUMO_Energy_ev	-1.673
PM7_COSMO_Area_square_ang	406.84
PM7_COSMO_Volue_cubic_ang	480.56
PM7_Electron_Affinity_ev	1.673
PM7_Ionization_Energy_ev	8.228
PM7_Energy_Gap_ev	6.555
PM7_Global_Hardness_ev	3.2775
PM7_Global_Softness_ev	0.30511060259344014
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-0.819375
PM7_Electrophilicity_ev	3.7387414569031274
OPENEYE_Name	~{N}-[4-[(4,5-dimethylacridin-9-yl)amino]-3-methyl-phenyl]methanesulfonamide
SMILES	c1cc2c(c(c1)C)nc3c(c2Nc4ccc(cc4C)NS(=O)(=O)C)cccc3C
Canonical_SMILES	Cc1cc(ccc1Nc1c2cccc(c2nc2c1cccc2C)C)NS(=O)(=O)C
InChI	1/C23H23N3O2S/c1-14-7-5-9-18-21(14)25-22-15(2)8-6-10-19(22)23(18)24-20-12-11-17(13-16(20)3)26-29(4,27)28/h5-13,26H,1-4H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H23N3O2S/c1-14-7-5-9-18-21(14)25-22-15(2)8-6-10-19(22)23(18)24-20-12-11-17(13-16(20)3)26-29(4,27)28/h5-13,26H,1-4H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,23,1,2,5,6,3,4,7,8,9,12,13,14,17,10,11,18,15,16,19,25,24,26,27,28,29/E:(1,2)(5,6)(7,8)(9,10)(14,15)(18,19)(21,22)(27,28)/F:m/E:m/CRV:29.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;d7;;s3;s4;d5;d6;s9;d10s12;s11s13;s7d9;s8d14;s10d11;s12;s13;s14;;s15d16;s18s19;s17;;;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2158,-1.0053,0;-.0148,2.7549,0;.8571,2.2546,0;.8487,4.2598,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7206,3.7595,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.0146,3.7549,0;1.7292,2.7544,0;2.6012,.5067,0;.8676,-2.5033,0;4.3412,-2.5068,0;2.5838,4.2643,0;-.8873,6.2526,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8819,4.2526,0;-1.8846,5.2499,0;.1154,5.2553,0;-.8846,5.2526,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,-1.2558,0;-.4475,2.5044,0;.8569,1.7546,0;.8466,4.7598,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;2.8362,3.8327,0;2.3313,4.6959,0;3.0154,4.5168,0;-.3873,6.2539,0;-1.3873,6.2513,0;-.8886,6.7526,0;3.0289,2.5078,0;-1.3143,4.0015,0;
Duplicates	CHEMBL110380
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110380.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110380.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110380.sdf