CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106321 (6647)

Formula C₂₄H₂₄N₄O₃S

MW 448.54

InChIKey DGXIPSXTLVFNKW-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 6.3781

PSA 108.57

MR 131.307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.20372

PM7_Total_Energy_ev -5078.89381

PM7_Electronic_Energy_ev -44248.49204

PM7_Dipole_Debye 7.03932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.267

PM7_LUMO_Energy_ev -1.705

PM7_COSMO_Area_square_ang 445.86

PM7_COSMO_Volue_cubic_ang 523.38

PM7_Electron_Affinity_ev 1.705

PM7_Ionization_Energy_ev 8.267

PM7_Energy_Gap_ev 6.562

PM7_Global_Hardness_ev 3.281

PM7_Global_Softness_ev 0.3047851264858275

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -0.82025

PM7_Electrophilicity_ev 3.7885089911612315

OPENEYE_Name ~{N}-[9-[4-(methanesulfonamido)anilino]-4,5-dimethyl-acridin-3-yl]acetamide

SMILES c1cc2c(c(c1)C)nc3c(c2Nc4ccc(cc4)NS(=O)(=O)C)ccc(c3C)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1C)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1C

InChI 1/C24H24N4O3S/c1-14-6-5-7-19-22(14)27-23-15(2)21(25-16(3)29)13-12-20(23)24(19)26-17-8-10-18(11-9-17)28-32(4,30)31/h5-13,28H,1-4H3,(H,25,29)(H,26,27)/f/h25-26H

InChI_3D 1S/C24H24N4O3S/c1-14-6-5-7-19-22(14)27-23-15(2)21(25-16(3)29)13-12-20(23)24(19)26-17-8-10-18(11-9-17)28-32(4,30)31/h5-13,28H,1-4H3,(H,25,29)(H,26,27)

AuxInfo 1/1/N:21,22,23,24,1,4,2,6,7,8,9,3,5,12,13,20,16,17,10,11,18,14,15,19,27,26,25,28,29,30,31,32/E:(8,9)(10,11)(30,31)/F:m/E:m/CRV:32.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s7;s2;s3;d4;;d10s12;s11s13;s6d7;s8d9;s5d13;s10d11;;s12;s13;s20;;s14d15;s16s19;s18s20;s17;d20;;;s24s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;s28;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2154,.0028,0;4.3271,2.2588,0;3.4556,3.759,0;5.1963,2.7637,0;4.3248,4.2639,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;5.1996,3.7689,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;.8676,-2.5033,0;4.3412,-2.5068,0;7.8134,-1.508,0;7.799,3.2758,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;6.0643,4.2712,0;6.9489,-.0071,0;6.4339,2.9061,0;7.4293,4.6408,0;6.9316,3.7735,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,.2525,0;4.3278,1.7588,0;3.0216,4.0072,0;5.6293,2.5136,0;4.322,4.7639,0;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;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;8.0478,3.7095,0;7.5501,2.8421,0;8.2327,3.027,0;2.1628,2.5055,0;6.0808,-2.0062,0;6.0629,4.7712,0;

Duplicates CHEMBL106321

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106321.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106321.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106321.sdf

Formula	C₂₄H₂₄N₄O₃S
MW	448.54
InChIKey	DGXIPSXTLVFNKW-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	6.3781
PSA	108.57
MR	131.307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.20372
PM7_Total_Energy_ev	-5078.89381
PM7_Electronic_Energy_ev	-44248.49204
PM7_Dipole_Debye	7.03932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.267
PM7_LUMO_Energy_ev	-1.705
PM7_COSMO_Area_square_ang	445.86
PM7_COSMO_Volue_cubic_ang	523.38
PM7_Electron_Affinity_ev	1.705
PM7_Ionization_Energy_ev	8.267
PM7_Energy_Gap_ev	6.562
PM7_Global_Hardness_ev	3.281
PM7_Global_Softness_ev	0.3047851264858275
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-0.82025
PM7_Electrophilicity_ev	3.7885089911612315
OPENEYE_Name	~{N}-[9-[4-(methanesulfonamido)anilino]-4,5-dimethyl-acridin-3-yl]acetamide
SMILES	c1cc2c(c(c1)C)nc3c(c2Nc4ccc(cc4)NS(=O)(=O)C)ccc(c3C)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1C)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1C
InChI	1/C24H24N4O3S/c1-14-6-5-7-19-22(14)27-23-15(2)21(25-16(3)29)13-12-20(23)24(19)26-17-8-10-18(11-9-17)28-32(4,30)31/h5-13,28H,1-4H3,(H,25,29)(H,26,27)/f/h25-26H
InChI_3D	1S/C24H24N4O3S/c1-14-6-5-7-19-22(14)27-23-15(2)21(25-16(3)29)13-12-20(23)24(19)26-17-8-10-18(11-9-17)28-32(4,30)31/h5-13,28H,1-4H3,(H,25,29)(H,26,27)
AuxInfo	1/1/N:21,22,23,24,1,4,2,6,7,8,9,3,5,12,13,20,16,17,10,11,18,14,15,19,27,26,25,28,29,30,31,32/E:(8,9)(10,11)(30,31)/F:m/E:m/CRV:32.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s7;s2;s3;d4;;d10s12;s11s13;s6d7;s8d9;s5d13;s10d11;;s12;s13;s20;;s14d15;s16s19;s18s20;s17;d20;;;s24s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;s28;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2154,.0028,0;4.3271,2.2588,0;3.4556,3.759,0;5.1963,2.7637,0;4.3248,4.2639,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;5.1996,3.7689,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;.8676,-2.5033,0;4.3412,-2.5068,0;7.8134,-1.508,0;7.799,3.2758,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;6.0643,4.2712,0;6.9489,-.0071,0;6.4339,2.9061,0;7.4293,4.6408,0;6.9316,3.7735,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,.2525,0;4.3278,1.7588,0;3.0216,4.0072,0;5.6293,2.5136,0;4.322,4.7639,0;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;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;8.0478,3.7095,0;7.5501,2.8421,0;8.2327,3.027,0;2.1628,2.5055,0;6.0808,-2.0062,0;6.0629,4.7712,0;
Duplicates	CHEMBL106321
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106321.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106321.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106321.sdf