CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107325 (7805)

Formula C₂₅H₂₁N₃O₃S

MW 443.52

InChIKey DEXVMQVUMKRDSW-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 6.8917

PSA 88.7

MR 131.06

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.7756

PM7_Total_Energy_ev -4973.68539

PM7_Electronic_Energy_ev -43296.89362

PM7_Dipole_Debye 2.53847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.146

PM7_LUMO_Energy_ev -1.602

PM7_COSMO_Area_square_ang 429.04

PM7_COSMO_Volue_cubic_ang 506.49

PM7_Electron_Affinity_ev 1.602

PM7_Ionization_Energy_ev 8.146

PM7_Energy_Gap_ev 6.544

PM7_Global_Hardness_ev 3.272

PM7_Global_Softness_ev 0.3056234718826406

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -0.818

PM7_Electrophilicity_ev 3.630176650366748

OPENEYE_Name ~{N}-[4-(benzo[c]acridin-7-ylamino)-3-methoxy-phenyl]methanesulfonamide

SMILES c1ccc2c(c1)ccc3c2nc4ccccc4c3Nc5ccc(cc5OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1ccc1c2cccc1)NS(=O)(=O)C

InChI 1/C25H21N3O3S/c1-31-23-15-17(28-32(2,29)30)12-14-22(23)27-25-19-9-5-6-10-21(19)26-24-18-8-4-3-7-16(18)11-13-20(24)25/h3-15,28H,1-2H3,(H,26,27)/f/h27H

InChI_3D 1S/C25H21N3O3S/c1-31-23-15-17(28-32(2,29)30)12-14-22(23)27-25-19-9-5-6-10-21(19)26-24-18-8-4-3-7-16(18)11-13-20(24)25/h3-15,28H,1-2H3,(H,26,27)

AuxInfo 1/1/N:24,25,1,2,3,4,5,6,7,10,8,11,9,12,13,14,20,15,16,17,18,21,23,19,22,26,27,28,29,30,31,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;d11;;d5s8;d6s14;d7;s9;d10s16;s15s17;s11d13;s12;s16d17;s13d21;;;s18d19;s21s22;s20;;;s23s24;s25s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s27;s28;/rC:;-.874,.5136,0;-6.1156,-2.5002,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-1.7588,.0143,0;-5.2449,-2.9996,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-5.2449,-.9818,0;-6.774,-5.6109,0;-5.9057,-5.1148,0;-5.9175,-7.1199,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-2.6355,-2.5051,0;-4.3742,-1.4914,0;-2.6308,-1.4988,0;-6.7843,-6.6109,0;-5.0389,-5.6238,0;-3.5117,-3.0056,0;-5.0404,-6.629,0;-3.3084,-6.6418,0;-8.3252,-9.4724,0;-3.5031,-.9878,0;-3.5195,-4.7556,0;-8.3075,-7.4725,0;-9.3163,-8.4636,0;-7.3164,-8.4813,0;-4.1781,-7.1354,0;-8.3163,-8.4724,0;.4353,.2461,0;-.8696,1.0136,0;-6.5483,-2.7508,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-2.1902,.267,0;-5.2444,-3.4996,0;-.4654,-2.7667,0;-1.774,-3.5096,0;-5.2449,-.4818,0;-7.2051,-5.3577,0;-5.9027,-4.6148,0;-5.9227,-7.6199,0;-3.5552,-6.2069,0;-3.0616,-7.0766,0;-2.8735,-6.395,0;-7.8252,-9.4768,0;-8.8252,-9.468,0;-8.3296,-9.9724,0;-3.0876,-5.0075,0;-8.7383,-7.2187,0;

Duplicates CHEMBL107325

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107325.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107325.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107325.sdf

Formula	C₂₅H₂₁N₃O₃S
MW	443.52
InChIKey	DEXVMQVUMKRDSW-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	6.8917
PSA	88.7
MR	131.06
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.7756
PM7_Total_Energy_ev	-4973.68539
PM7_Electronic_Energy_ev	-43296.89362
PM7_Dipole_Debye	2.53847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.146
PM7_LUMO_Energy_ev	-1.602
PM7_COSMO_Area_square_ang	429.04
PM7_COSMO_Volue_cubic_ang	506.49
PM7_Electron_Affinity_ev	1.602
PM7_Ionization_Energy_ev	8.146
PM7_Energy_Gap_ev	6.544
PM7_Global_Hardness_ev	3.272
PM7_Global_Softness_ev	0.3056234718826406
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-0.818
PM7_Electrophilicity_ev	3.630176650366748
OPENEYE_Name	~{N}-[4-(benzo[c]acridin-7-ylamino)-3-methoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)ccc3c2nc4ccccc4c3Nc5ccc(cc5OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1ccc1c2cccc1)NS(=O)(=O)C
InChI	1/C25H21N3O3S/c1-31-23-15-17(28-32(2,29)30)12-14-22(23)27-25-19-9-5-6-10-21(19)26-24-18-8-4-3-7-16(18)11-13-20(24)25/h3-15,28H,1-2H3,(H,26,27)/f/h27H
InChI_3D	1S/C25H21N3O3S/c1-31-23-15-17(28-32(2,29)30)12-14-22(23)27-25-19-9-5-6-10-21(19)26-24-18-8-4-3-7-16(18)11-13-20(24)25/h3-15,28H,1-2H3,(H,26,27)
AuxInfo	1/1/N:24,25,1,2,3,4,5,6,7,10,8,11,9,12,13,14,20,15,16,17,18,21,23,19,22,26,27,28,29,30,31,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;d11;;d5s8;d6s14;d7;s9;d10s16;s15s17;s11d13;s12;s16d17;s13d21;;;s18d19;s21s22;s20;;;s23s24;s25s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s27;s28;/rC:;-.874,.5136,0;-6.1156,-2.5002,0;-6.1156,-1.4914,0;-.0106,-1.0132,0;-1.7588,.0143,0;-5.2449,-2.9996,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-5.2449,-.9818,0;-6.774,-5.6109,0;-5.9057,-5.1148,0;-5.9175,-7.1199,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-2.6355,-2.5051,0;-4.3742,-1.4914,0;-2.6308,-1.4988,0;-6.7843,-6.6109,0;-5.0389,-5.6238,0;-3.5117,-3.0056,0;-5.0404,-6.629,0;-3.3084,-6.6418,0;-8.3252,-9.4724,0;-3.5031,-.9878,0;-3.5195,-4.7556,0;-8.3075,-7.4725,0;-9.3163,-8.4636,0;-7.3164,-8.4813,0;-4.1781,-7.1354,0;-8.3163,-8.4724,0;.4353,.2461,0;-.8696,1.0136,0;-6.5483,-2.7508,0;-6.5494,-1.2427,0;.4201,-1.2671,0;-2.1902,.267,0;-5.2444,-3.4996,0;-.4654,-2.7667,0;-1.774,-3.5096,0;-5.2449,-.4818,0;-7.2051,-5.3577,0;-5.9027,-4.6148,0;-5.9227,-7.6199,0;-3.5552,-6.2069,0;-3.0616,-7.0766,0;-2.8735,-6.395,0;-7.8252,-9.4768,0;-8.8252,-9.468,0;-8.3296,-9.9724,0;-3.0876,-5.0075,0;-8.7383,-7.2187,0;
Duplicates	CHEMBL107325
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107325.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107325.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107325.sdf