CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110923 (11828)

Formula C₂₉H₂₄N₄O₃S

MW 508.59

InChIKey JGXKVOLKOSLTNK-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 4.82

logP 7.4548

PSA 108.57

MR 150.987

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.25997

PM7_Total_Energy_ev -5691.63662

PM7_Electronic_Energy_ev -49513.32358

PM7_Dipole_Debye 6.1377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.273

PM7_LUMO_Energy_ev -1.728

PM7_COSMO_Area_square_ang 509.86

PM7_COSMO_Volue_cubic_ang 584.67

PM7_Electron_Affinity_ev 1.728

PM7_Ionization_Energy_ev 8.273

PM7_Energy_Gap_ev 6.545

PM7_Global_Hardness_ev 3.2725

PM7_Global_Softness_ev 0.30557677616501144

PM7_Chemical_Potential_ev -5.0005

PM7_Electronigativity_ev 5.0005

PM7_Back_Donation_Energy_ev -0.818125

PM7_Electrophilicity_ev 3.8204736822001526

OPENEYE_Name (~{E})-~{N}-[9-[4-(methanesulfonamido)anilino]acridin-3-yl]-3-phenyl-prop-2-enamide

SMILES c1ccc(cc1)C=CC(=O)Nc2ccc3c(c2)nc4ccccc4c3Nc5ccc(cc5)NS(=O)(=O)C

Canonical_SMILES O=C(Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1)/C=C/c1ccccc1

InChI 1/C29H24N4O3S/c1-37(35,36)33-22-14-12-21(13-15-22)31-29-24-9-5-6-10-26(24)32-27-19-23(16-17-25(27)29)30-28(34)18-11-20-7-3-2-4-8-20/h2-19,33H,1H3,(H,30,34)(H,31,32)/f/h30-31H

InChI_3D 1S/C29H24N4O3S/c1-37(35,36)33-22-14-12-21(13-15-22)31-29-24-9-5-6-10-26(24)32-27-19-23(16-17-25(27)29)30-28(34)18-11-20-7-3-2-4-8-20/h2-19,33H,1H3,(H,30,34)(H,31,32)/b18-11+

AuxInfo 1/1/N:29,1,3,4,2,5,8,9,6,10,26,12,13,14,15,11,7,27,16,19,22,23,24,17,18,20,21,28,25,32,31,30,33,34,35,36,37/E:(3,4)(7,8)(12,13)(14,15)(35,36)/F:m/E:m/CRV:37.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;;;d12;s13;;d6;s7;d8s9;d10s17;s16s18;s12d13;s14d15;s11d16;s17d18;s19;w26;s27;;s20d21;s22s25;s24s28;s23;d28;;;s29s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s27;s29;s29;s29;s31;s32;s33;/rC:11.2854,-2.5168,0;;10.4203,-3.0184,0;11.2894,-1.5168,0;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;9.5503,-2.5149,0;10.4194,-1.0133,0;.8679,-1.5033,0;5.2154,.0028,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;9.5454,-1.5098,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2158,-1.0053,0;2.6012,.5067,0;8.6799,-1.0089,0;7.8134,-1.508,0;6.9478,-1.0071,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0813,-1.5062,0;-2.181,4.2491,0;6.9489,-.0071,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;11.7182,-2.7672,0;-.4337,.2487,0;10.4205,-3.5184,0;11.723,-1.2678,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;9.1178,-2.7658,0;10.4213,-.5133,0;.8677,-2.0033,0;5.6486,.2525,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3417,-2.0068,0;8.6804,-.5089,0;7.8128,-2.008,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;6.0808,-2.0062,0;-2.1823,4.7491,0;

Duplicates CHEMBL110923

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110923.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110923.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110923.sdf

Formula	C₂₉H₂₄N₄O₃S
MW	508.59
InChIKey	JGXKVOLKOSLTNK-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	4.82
logP	7.4548
PSA	108.57
MR	150.987
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.25997
PM7_Total_Energy_ev	-5691.63662
PM7_Electronic_Energy_ev	-49513.32358
PM7_Dipole_Debye	6.1377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.273
PM7_LUMO_Energy_ev	-1.728
PM7_COSMO_Area_square_ang	509.86
PM7_COSMO_Volue_cubic_ang	584.67
PM7_Electron_Affinity_ev	1.728
PM7_Ionization_Energy_ev	8.273
PM7_Energy_Gap_ev	6.545
PM7_Global_Hardness_ev	3.2725
PM7_Global_Softness_ev	0.30557677616501144
PM7_Chemical_Potential_ev	-5.0005
PM7_Electronigativity_ev	5.0005
PM7_Back_Donation_Energy_ev	-0.818125
PM7_Electrophilicity_ev	3.8204736822001526
OPENEYE_Name	(~{E})-~{N}-[9-[4-(methanesulfonamido)anilino]acridin-3-yl]-3-phenyl-prop-2-enamide
SMILES	c1ccc(cc1)C=CC(=O)Nc2ccc3c(c2)nc4ccccc4c3Nc5ccc(cc5)NS(=O)(=O)C
Canonical_SMILES	O=C(Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1)/C=C/c1ccccc1
InChI	1/C29H24N4O3S/c1-37(35,36)33-22-14-12-21(13-15-22)31-29-24-9-5-6-10-26(24)32-27-19-23(16-17-25(27)29)30-28(34)18-11-20-7-3-2-4-8-20/h2-19,33H,1H3,(H,30,34)(H,31,32)/f/h30-31H
InChI_3D	1S/C29H24N4O3S/c1-37(35,36)33-22-14-12-21(13-15-22)31-29-24-9-5-6-10-26(24)32-27-19-23(16-17-25(27)29)30-28(34)18-11-20-7-3-2-4-8-20/h2-19,33H,1H3,(H,30,34)(H,31,32)/b18-11+
AuxInfo	1/1/N:29,1,3,4,2,5,8,9,6,10,26,12,13,14,15,11,7,27,16,19,22,23,24,17,18,20,21,28,25,32,31,30,33,34,35,36,37/E:(3,4)(7,8)(12,13)(14,15)(35,36)/F:m/E:m/CRV:37.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;;;d12;s13;;d6;s7;d8s9;d10s17;s16s18;s12d13;s14d15;s11d16;s17d18;s19;w26;s27;;s20d21;s22s25;s24s28;s23;d28;;;s29s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s27;s29;s29;s29;s31;s32;s33;/rC:11.2854,-2.5168,0;;10.4203,-3.0184,0;11.2894,-1.5168,0;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;9.5503,-2.5149,0;10.4194,-1.0133,0;.8679,-1.5033,0;5.2154,.0028,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;9.5454,-1.5098,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2158,-1.0053,0;2.6012,.5067,0;8.6799,-1.0089,0;7.8134,-1.508,0;6.9478,-1.0071,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0813,-1.5062,0;-2.181,4.2491,0;6.9489,-.0071,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;11.7182,-2.7672,0;-.4337,.2487,0;10.4205,-3.5184,0;11.723,-1.2678,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;9.1178,-2.7658,0;10.4213,-.5133,0;.8677,-2.0033,0;5.6486,.2525,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3417,-2.0068,0;8.6804,-.5089,0;7.8128,-2.008,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;6.0808,-2.0062,0;-2.1823,4.7491,0;
Duplicates	CHEMBL110923
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110923.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110923.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110923.sdf