CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110769 (11656)

Formula C₂₅H₂₁N₃O₃S

MW 443.52

InChIKey IOPFSSSLCBMUNJ-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 20.0135

PM7_Total_Energy_ev -4973.19769

PM7_Electronic_Energy_ev -43535.26074

PM7_Dipole_Debye 1.70184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.922

PM7_LUMO_Energy_ev -2.02

PM7_COSMO_Area_square_ang 428.94

PM7_COSMO_Volue_cubic_ang 507.34

PM7_Electron_Affinity_ev 2.02

PM7_Ionization_Energy_ev 7.922

PM7_Energy_Gap_ev 5.902

PM7_Global_Hardness_ev 2.951

PM7_Global_Softness_ev 0.3388681802778719

PM7_Chemical_Potential_ev -4.971

PM7_Electronigativity_ev 4.971

PM7_Back_Donation_Energy_ev -0.73775

PM7_Electrophilicity_ev 4.186858861402914

OPENEYE_Name ~{N}-[4-(benzo[b]acridin-12-ylamino)-3-methoxy-phenyl]methanesulfonamide

SMILES c1ccc2cc3c(cc2c1)c(c4ccccc4n3)Nc5ccc(cc5OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cc1ccccc1c2)NS(=O)(=O)C

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

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

AuxInfo 1/1/N:24,25,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,20,16,17,18,21,19,23,22,26,27,28,29,30,31,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;;d9;;;;d5s11;d6s12s14;s7;d11;s8s16;d12s17;s9d13;s10;d16s17;s13d21;;;d18s19;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:;0,-1.0056,0;6.958,-.0058,0;6.9531,-1.0142,0;.8679,.5078,0;.8679,-1.5034,0;6.0865,.5055,0;6.0765,-1.5113,0;6.9388,2.7586,0;6.0735,2.2571,0;2.6012,.5067,0;2.6038,-1.5045,0;6.073,4.2623,0;1.7358,0,0;1.7371,-1.0056,0;5.2154,.0028,0;3.4735,.0022,0;5.2104,-1.0056,0;3.4738,-1.0058,0;6.9429,3.7586,0;5.2036,2.7608,0;4.3415,.5093,0;5.1989,3.7659,0;3.4669,3.768,0;9.8278,4.9919,0;4.3422,-1.5068,0;4.3385,2.2593,0;8.4608,4.6296,0;10.1901,3.6249,0;8.8231,3.2626,0;4.3335,4.267,0;9.3254,4.1273,0;-.4337,.2487,0;-.4327,-1.2562,0;7.3925,.2416,0;7.3845,-1.2669,0;.8679,1.0078,0;.8677,-2.0034,0;6.0883,1.0055,0;6.0733,-2.0113,0;7.3715,2.5081,0;6.0737,1.7571,0;2.5999,1.0067,0;2.6033,-2.0045,0;6.0751,4.7623,0;3.2174,4.2014,0;3.7164,3.3347,0;3.0336,3.5186,0;10.2601,4.7408,0;9.3954,5.2431,0;10.0789,5.4243,0;3.905,2.5085,0;8.4621,5.1296,0;

Duplicates CHEMBL110769

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110769.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110769.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110769.sdf

Formula	C₂₅H₂₁N₃O₃S
MW	443.52
InChIKey	IOPFSSSLCBMUNJ-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	20.0135
PM7_Total_Energy_ev	-4973.19769
PM7_Electronic_Energy_ev	-43535.26074
PM7_Dipole_Debye	1.70184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.922
PM7_LUMO_Energy_ev	-2.02
PM7_COSMO_Area_square_ang	428.94
PM7_COSMO_Volue_cubic_ang	507.34
PM7_Electron_Affinity_ev	2.02
PM7_Ionization_Energy_ev	7.922
PM7_Energy_Gap_ev	5.902
PM7_Global_Hardness_ev	2.951
PM7_Global_Softness_ev	0.3388681802778719
PM7_Chemical_Potential_ev	-4.971
PM7_Electronigativity_ev	4.971
PM7_Back_Donation_Energy_ev	-0.73775
PM7_Electrophilicity_ev	4.186858861402914
OPENEYE_Name	~{N}-[4-(benzo[b]acridin-12-ylamino)-3-methoxy-phenyl]methanesulfonamide
SMILES	c1ccc2cc3c(cc2c1)c(c4ccccc4n3)Nc5ccc(cc5OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cc1ccccc1c2)NS(=O)(=O)C
InChI	1/C25H21N3O3S/c1-31-24-15-18(28-32(2,29)30)11-12-22(24)27-25-19-9-5-6-10-21(19)26-23-14-17-8-4-3-7-16(17)13-20(23)25/h3-15,28H,1-2H3,(H,26,27)/f/h27H
InChI_3D	1S/C25H21N3O3S/c1-31-24-15-18(28-32(2,29)30)11-12-22(24)27-25-19-9-5-6-10-21(19)26-23-14-17-8-4-3-7-16(17)13-20(23)25/h3-15,28H,1-2H3,(H,26,27)
AuxInfo	1/1/N:24,25,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,20,16,17,18,21,19,23,22,26,27,28,29,30,31,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;;d9;;;;d5s11;d6s12s14;s7;d11;s8s16;d12s17;s9d13;s10;d16s17;s13d21;;;d18s19;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:;0,-1.0056,0;6.958,-.0058,0;6.9531,-1.0142,0;.8679,.5078,0;.8679,-1.5034,0;6.0865,.5055,0;6.0765,-1.5113,0;6.9388,2.7586,0;6.0735,2.2571,0;2.6012,.5067,0;2.6038,-1.5045,0;6.073,4.2623,0;1.7358,0,0;1.7371,-1.0056,0;5.2154,.0028,0;3.4735,.0022,0;5.2104,-1.0056,0;3.4738,-1.0058,0;6.9429,3.7586,0;5.2036,2.7608,0;4.3415,.5093,0;5.1989,3.7659,0;3.4669,3.768,0;9.8278,4.9919,0;4.3422,-1.5068,0;4.3385,2.2593,0;8.4608,4.6296,0;10.1901,3.6249,0;8.8231,3.2626,0;4.3335,4.267,0;9.3254,4.1273,0;-.4337,.2487,0;-.4327,-1.2562,0;7.3925,.2416,0;7.3845,-1.2669,0;.8679,1.0078,0;.8677,-2.0034,0;6.0883,1.0055,0;6.0733,-2.0113,0;7.3715,2.5081,0;6.0737,1.7571,0;2.5999,1.0067,0;2.6033,-2.0045,0;6.0751,4.7623,0;3.2174,4.2014,0;3.7164,3.3347,0;3.0336,3.5186,0;10.2601,4.7408,0;9.3954,5.2431,0;10.0789,5.4243,0;3.905,2.5085,0;8.4621,5.1296,0;
Duplicates	CHEMBL110769
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110769.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110769.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110769.sdf