CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110772 (11660)

Formula C₂₄H₂₃N₅O₄S

MW 477.54

InChIKey VXHODRJHVXROSD-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 5.7927

PSA 137.67

MR 135.688

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.75614

PM7_Total_Energy_ev -5547.17374

PM7_Electronic_Energy_ev -47577.62576

PM7_Dipole_Debye 7.00011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.296

PM7_LUMO_Energy_ev -1.743

PM7_COSMO_Area_square_ang 470.29

PM7_COSMO_Volue_cubic_ang 540.77

PM7_Electron_Affinity_ev 1.743

PM7_Ionization_Energy_ev 8.296

PM7_Energy_Gap_ev 6.553

PM7_Global_Hardness_ev 3.2765

PM7_Global_Softness_ev 0.3052037234854265

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -0.819125

PM7_Electrophilicity_ev 3.8448619334655882

OPENEYE_Name ~{N}-[6-acetamido-9-[4-(methanesulfonamido)anilino]acridin-3-yl]acetamide

SMILES c1cc(cc2c1c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)NS(=O)(=O)C)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)NC(=O)C

InChI 1/C24H23N5O4S/c1-14(30)25-18-8-10-20-22(12-18)28-23-13-19(26-15(2)31)9-11-21(23)24(20)27-16-4-6-17(7-5-16)29-34(3,32)33/h4-13,29H,1-3H3,(H,25,30)(H,26,31)(H,27,28)/f/h25-27H

InChI_3D 1S/C24H23N5O4S/c1-14(30)25-18-8-10-20-22(12-18)28-23-13-19(26-15(2)31)9-11-21(23)24(20)27-16-4-6-17(7-5-16)29-34(3,32)33/h4-13,29H,1-3H3,(H,25,30)(H,26,31)(H,27,28)

AuxInfo 1/1/N:22,23,24,5,6,7,8,3,4,1,2,9,10,20,21,15,16,17,18,11,12,13,14,19,27,28,26,25,29,30,31,32,33,34/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)(22,23)(25,26)(30,31)(32,33)/gE:(1,2)/F:m/E:m/CRV:34.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s1;s2;s9d11;s10s12;s5d6;s7d8;s3d9;s4d10;s11d12;;;s20;s21;;s13d14;s15s19;s17s20;s18s21;s16;d20;d21;;;s24s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;s28;s29;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;0,-1.0057,0;5.2158,-1.0053,0;2.6012,.5067,0;-.8638,-2.507,0;6.9478,-1.0071,0;-1.729,-3.0083,0;7.8134,-1.508,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8653,-1.507,0;6.0813,-1.5062,0;7.3613,5.0246,0;.003,-3.0057,0;6.9489,-.0071,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.5269,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.4784,-3.4409,0;-1.9797,-2.5757,0;-2.1617,-3.259,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;-1.2987,-1.2577,0;6.0808,-2.0062,0;7.36,5.5246,0;

Duplicates CHEMBL110772

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110772.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110772.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110772.sdf

Formula	C₂₄H₂₃N₅O₄S
MW	477.54
InChIKey	VXHODRJHVXROSD-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	5.7927
PSA	137.67
MR	135.688
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.75614
PM7_Total_Energy_ev	-5547.17374
PM7_Electronic_Energy_ev	-47577.62576
PM7_Dipole_Debye	7.00011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.296
PM7_LUMO_Energy_ev	-1.743
PM7_COSMO_Area_square_ang	470.29
PM7_COSMO_Volue_cubic_ang	540.77
PM7_Electron_Affinity_ev	1.743
PM7_Ionization_Energy_ev	8.296
PM7_Energy_Gap_ev	6.553
PM7_Global_Hardness_ev	3.2765
PM7_Global_Softness_ev	0.3052037234854265
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-0.819125
PM7_Electrophilicity_ev	3.8448619334655882
OPENEYE_Name	~{N}-[6-acetamido-9-[4-(methanesulfonamido)anilino]acridin-3-yl]acetamide
SMILES	c1cc(cc2c1c(c3ccc(cc3n2)NC(=O)C)Nc4ccc(cc4)NS(=O)(=O)C)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)NC(=O)C
InChI	1/C24H23N5O4S/c1-14(30)25-18-8-10-20-22(12-18)28-23-13-19(26-15(2)31)9-11-21(23)24(20)27-16-4-6-17(7-5-16)29-34(3,32)33/h4-13,29H,1-3H3,(H,25,30)(H,26,31)(H,27,28)/f/h25-27H
InChI_3D	1S/C24H23N5O4S/c1-14(30)25-18-8-10-20-22(12-18)28-23-13-19(26-15(2)31)9-11-21(23)24(20)27-16-4-6-17(7-5-16)29-34(3,32)33/h4-13,29H,1-3H3,(H,25,30)(H,26,31)(H,27,28)
AuxInfo	1/1/N:22,23,24,5,6,7,8,3,4,1,2,9,10,20,21,15,16,17,18,11,12,13,14,19,27,28,26,25,29,30,31,32,33,34/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)(22,23)(25,26)(30,31)(32,33)/gE:(1,2)/F:m/E:m/CRV:34.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s1;s2;s9d11;s10s12;s5d6;s7d8;s3d9;s4d10;s11d12;;;s20;s21;;s13d14;s15s19;s17s20;s18s21;s16;d20;d21;;;s24s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;s28;s29;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;0,-1.0057,0;5.2158,-1.0053,0;2.6012,.5067,0;-.8638,-2.507,0;6.9478,-1.0071,0;-1.729,-3.0083,0;7.8134,-1.508,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8653,-1.507,0;6.0813,-1.5062,0;7.3613,5.0246,0;.003,-3.0057,0;6.9489,-.0071,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.5269,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.4784,-3.4409,0;-1.9797,-2.5757,0;-2.1617,-3.259,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;-1.2987,-1.2577,0;6.0808,-2.0062,0;7.36,5.5246,0;
Duplicates	CHEMBL110772
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110772.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110772.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110772.sdf