CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107587_s0 (8098)

Formula C₂₄H₂₃N₃O₄S

MW 449.52

InChIKey ZKXFVORCKOEIEP-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 6.0619

PSA 97.93

MR 127.705

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.45535

PM7_Total_Energy_ev -5173.20244

PM7_Electronic_Energy_ev -45137.64321

PM7_Dipole_Debye 2.62099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.111

PM7_LUMO_Energy_ev -1.623

PM7_COSMO_Area_square_ang 435.16

PM7_COSMO_Volue_cubic_ang 510.2

PM7_Electron_Affinity_ev 1.623

PM7_Ionization_Energy_ev 8.111

PM7_Energy_Gap_ev 6.488

PM7_Global_Hardness_ev 3.244

PM7_Global_Softness_ev 0.3082614056720099

PM7_Chemical_Potential_ev -4.867

PM7_Electronigativity_ev 4.867

PM7_Back_Donation_Energy_ev -0.811

PM7_Electrophilicity_ev 3.6510001541307027

OPENEYE_Name ~{N}-[3-methoxy-4-[[(2~{S})-2-methyl-1,2-dihydrofuro[2,3-c]acridin-6-yl]amino]phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccc4c(c3n2)CC(O4)C)Nc5ccc(cc5OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1ccc1c2C[C@@H](O1)C)NS(=O)(=O)C

InChI 1/C24H23N3O4S/c1-14-12-18-21(31-14)11-9-17-23(16-6-4-5-7-19(16)25-24(17)18)26-20-10-8-15(13-22(20)30-2)27-32(3,28)29/h4-11,13-14,27H,12H2,1-3H3,(H,25,26)/f/h26H

InChI_3D 1S/C24H23N3O4S/c1-14-12-18-21(31-14)11-9-17-23(16-6-4-5-7-19(16)25-24(17)18)26-20-10-8-15(13-22(20)30-2)27-32(3,28)29/h4-11,13-14,27H,12H2,1-3H3,(H,25,26)/t14-/m0/s1

AuxInfo 1/1/N:22,23,24,1,2,3,5,6,4,7,8,20,9,21,15,10,11,12,13,16,18,19,17,14,25,26,27,28,29,31,30,32/E:(28,29)/F:m/E:m/CRV:32.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;d3;s4;;d5s10;s11s12;s6d9;s7;s10d11;s8d12;s9d16;s12;s20;s21;;;s13d14;s16s17;s15;;;s18s21;s19s23;s24s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;/rC:;.0009,1.0112,0;.8689,-.502,0;4.3494,-.5121,0;.8753,1.5107,0;-.6518,-3.1175,0;.2153,-2.6194,0;5.2178,-.008,0;.2081,-4.6246,0;1.7377,-.0031,0;3.4722,-.0076,0;4.3461,1.5014,0;1.7435,1.0042,0;3.4788,.9979,0;-.6599,-4.1175,0;1.0833,-3.1265,0;2.6045,-.5048,0;5.2177,.9946,0;1.084,-4.1316,0;4.3426,2.5101,0;6.0926,2.5101,0;6.0926,4.2601,0;1.9424,-5.6361,0;-3.2546,-3.6005,0;2.6126,1.5041,0;2.6007,-2.2548,0;-1.5292,-4.6118,0;-1.8862,-3.2434,0;-2.8976,-4.9689,0;6.0926,1.4998,0;1.9475,-4.6361,0;-2.3919,-4.1062,0;-.4332,-.2497,0;-.4314,1.2624,0;.8682,-1.002,0;4.3504,-1.0121,0;.8776,2.0107,0;-1.0836,-2.8653,0;.2171,-2.1195,0;5.6511,-.2575,0;.204,-5.1246,0;3.8426,2.5089,0;4.342,3.0101,0;6.5926,2.5101,0;5.5926,4.2601,0;6.5926,4.2601,0;6.0926,4.7601,0;2.4424,-5.6386,0;1.4424,-5.6335,0;1.9398,-6.1361,0;-3.5074,-4.0318,0;-3.0018,-3.1691,0;-3.686,-3.3476,0;3.0332,-2.5057,0;-1.5325,-5.1118,0;

Duplicates CHEMBL107587_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107587_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107587_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107587_s0.sdf

Formula	C₂₄H₂₃N₃O₄S
MW	449.52
InChIKey	ZKXFVORCKOEIEP-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	6.0619
PSA	97.93
MR	127.705
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.45535
PM7_Total_Energy_ev	-5173.20244
PM7_Electronic_Energy_ev	-45137.64321
PM7_Dipole_Debye	2.62099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.111
PM7_LUMO_Energy_ev	-1.623
PM7_COSMO_Area_square_ang	435.16
PM7_COSMO_Volue_cubic_ang	510.2
PM7_Electron_Affinity_ev	1.623
PM7_Ionization_Energy_ev	8.111
PM7_Energy_Gap_ev	6.488
PM7_Global_Hardness_ev	3.244
PM7_Global_Softness_ev	0.3082614056720099
PM7_Chemical_Potential_ev	-4.867
PM7_Electronigativity_ev	4.867
PM7_Back_Donation_Energy_ev	-0.811
PM7_Electrophilicity_ev	3.6510001541307027
OPENEYE_Name	~{N}-[3-methoxy-4-[[(2~{S})-2-methyl-1,2-dihydrofuro[2,3-c]acridin-6-yl]amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc4c(c3n2)CC(O4)C)Nc5ccc(cc5OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1ccc1c2C[C@@H](O1)C)NS(=O)(=O)C
InChI	1/C24H23N3O4S/c1-14-12-18-21(31-14)11-9-17-23(16-6-4-5-7-19(16)25-24(17)18)26-20-10-8-15(13-22(20)30-2)27-32(3,28)29/h4-11,13-14,27H,12H2,1-3H3,(H,25,26)/f/h26H
InChI_3D	1S/C24H23N3O4S/c1-14-12-18-21(31-14)11-9-17-23(16-6-4-5-7-19(16)25-24(17)18)26-20-10-8-15(13-22(20)30-2)27-32(3,28)29/h4-11,13-14,27H,12H2,1-3H3,(H,25,26)/t14-/m0/s1
AuxInfo	1/1/N:22,23,24,1,2,3,5,6,4,7,8,20,9,21,15,10,11,12,13,16,18,19,17,14,25,26,27,28,29,31,30,32/E:(28,29)/F:m/E:m/CRV:32.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;d3;s4;;d5s10;s11s12;s6d9;s7;s10d11;s8d12;s9d16;s12;s20;s21;;;s13d14;s16s17;s15;;;s18s21;s19s23;s24s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;s27;/rC:;.0009,1.0112,0;.8689,-.502,0;4.3494,-.5121,0;.8753,1.5107,0;-.6518,-3.1175,0;.2153,-2.6194,0;5.2178,-.008,0;.2081,-4.6246,0;1.7377,-.0031,0;3.4722,-.0076,0;4.3461,1.5014,0;1.7435,1.0042,0;3.4788,.9979,0;-.6599,-4.1175,0;1.0833,-3.1265,0;2.6045,-.5048,0;5.2177,.9946,0;1.084,-4.1316,0;4.3426,2.5101,0;6.0926,2.5101,0;6.0926,4.2601,0;1.9424,-5.6361,0;-3.2546,-3.6005,0;2.6126,1.5041,0;2.6007,-2.2548,0;-1.5292,-4.6118,0;-1.8862,-3.2434,0;-2.8976,-4.9689,0;6.0926,1.4998,0;1.9475,-4.6361,0;-2.3919,-4.1062,0;-.4332,-.2497,0;-.4314,1.2624,0;.8682,-1.002,0;4.3504,-1.0121,0;.8776,2.0107,0;-1.0836,-2.8653,0;.2171,-2.1195,0;5.6511,-.2575,0;.204,-5.1246,0;3.8426,2.5089,0;4.342,3.0101,0;6.5926,2.5101,0;5.5926,4.2601,0;6.5926,4.2601,0;6.0926,4.7601,0;2.4424,-5.6386,0;1.4424,-5.6335,0;1.9398,-6.1361,0;-3.5074,-4.0318,0;-3.0018,-3.1691,0;-3.686,-3.3476,0;3.0332,-2.5057,0;-1.5325,-5.1118,0;
Duplicates	CHEMBL107587_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107587_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107587_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107587_s0.sdf