CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198769 (2541700)

Formula C₂₇H₂₂N₄O₅S

MW 514.55

InChIKey MIJCDRDAPROFJK-OZPCLNHUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.7

logP 6.3589

PSA 133.92

MR 140.016

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.67885

PM7_Total_Energy_ev -6009.32627

PM7_Electronic_Energy_ev -53012.33037

PM7_Dipole_Debye 7.42434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -1.49

PM7_COSMO_Area_square_ang 490.79

PM7_COSMO_Volue_cubic_ang 567.75

PM7_Electron_Affinity_ev 1.49

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 7.164

PM7_Global_Hardness_ev 3.582

PM7_Global_Softness_ev 0.27917364600781686

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -0.8955

PM7_Electrophilicity_ev 3.590896705750977

OPENEYE_Name 2-(1,3-benzodioxol-5-yl)-~{N}-(1-ethyl-3-sulfamoyl-indol-5-yl)quinoline-4-carboxamide

SMILES c1ccc2c(c1)c(cc(n2)c3ccc4c(c3)OCO4)C(=O)Nc5ccc6c(c5)c(cn6CC)S(=O)(=O)N

Canonical_SMILES CCn1cc(c2c1ccc(c2)NC(=O)c1cc(nc2c1cccc2)c1ccc2c(c1)OCO2)S(=O)(=O)N

InChI 1/C27H22N4O5S/c1-2-31-14-26(37(28,33)34)20-12-17(8-9-23(20)31)29-27(32)19-13-22(30-21-6-4-3-5-18(19)21)16-7-10-24-25(11-16)36-15-35-24/h3-14H,2,15H2,1H3,(H,29,32)(H2,28,33,34)/f/h29H,28H2

InChI_3D 1S/C27H22N4O5S/c1-2-31-14-26(37(28,33)34)20-12-17(8-9-23(20)31)29-27(32)19-13-22(30-21-6-4-3-5-18(19)21)16-7-10-24-25(11-16)36-15-35-24/h3-14H,2,15H2,1H3,(H,29,32)(H2,28,33,34)

AuxInfo 1/1/N:26,27,1,2,3,5,4,7,6,8,10,9,11,12,25,15,19,13,16,14,17,23,18,20,21,22,24,30,31,28,29,32,33,34,35,36,37/E:(33,34)/F:m/E:m/CRV:37.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;;;d3;s9;s4d10;d11s13;d5s13;s6d14;s7d9;s8;s10d20;d12s14;s11s15;s16;;;s26;s17d23;s12s18s27;;s19s24;d24;;;s20s25;s21s25;s22s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s26;s27;s27;s30;s30;s31;/rC:;0,1.0089,0;.8707,-.4993,0;4.3603,2.5026,0;.8707,1.5185,0;4.3223,-4.5248,0;4.3235,-3.5191,0;5.2317,3.0046,0;2.5874,-3.5068,0;5.2181,.993,0;3.4805,-.0073,0;2.2264,-6.0983,0;1.7371,0,0;2.5764,-4.5068,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4449,-5.0164,0;3.456,-3.0101,0;6.0962,2.4909,0;6.0894,1.4838,0;1.8232,-5.1753,0;3.4848,1.0014,0;2.5983,-1.5053,0;7.6426,1.9768,0;4.5564,-7.4955,0;3.8924,-6.7477,0;2.6125,1.5125,0;3.2285,-5.9999,0;-.1301,-4.7457,0;3.4615,-2.0101,0;1.7295,-2.0004,0;.6317,-5.9372,0;1.0614,-3.9839,0;7.0561,2.7954,0;7.0451,1.166,0;.8465,-4.9605,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9282,2.7542,0;.8707,2.0185,0;4.7536,-4.7779,0;4.7575,-3.2709,0;5.235,3.5046,0;2.1562,-3.2536,0;5.2145,.4931,0;3.9121,-.2597,0;1.9734,-6.5295,0;8.0164,2.3089,0;8.0119,1.6398,0;4.9303,-7.1636,0;4.1824,-7.8275,0;4.8883,-7.8695,0;3.5185,-7.0797,0;4.2664,-6.4158,0;-.4673,-5.1149,0;-.2813,-4.2691,0;3.8959,-1.7625,0;

Duplicates CHEMBL5198769

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198769.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198769.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198769.sdf

Formula	C₂₇H₂₂N₄O₅S
MW	514.55
InChIKey	MIJCDRDAPROFJK-OZPCLNHUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.7
logP	6.3589
PSA	133.92
MR	140.016
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.67885
PM7_Total_Energy_ev	-6009.32627
PM7_Electronic_Energy_ev	-53012.33037
PM7_Dipole_Debye	7.42434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-1.49
PM7_COSMO_Area_square_ang	490.79
PM7_COSMO_Volue_cubic_ang	567.75
PM7_Electron_Affinity_ev	1.49
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	7.164
PM7_Global_Hardness_ev	3.582
PM7_Global_Softness_ev	0.27917364600781686
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-0.8955
PM7_Electrophilicity_ev	3.590896705750977
OPENEYE_Name	2-(1,3-benzodioxol-5-yl)-~{N}-(1-ethyl-3-sulfamoyl-indol-5-yl)quinoline-4-carboxamide
SMILES	c1ccc2c(c1)c(cc(n2)c3ccc4c(c3)OCO4)C(=O)Nc5ccc6c(c5)c(cn6CC)S(=O)(=O)N
Canonical_SMILES	CCn1cc(c2c1ccc(c2)NC(=O)c1cc(nc2c1cccc2)c1ccc2c(c1)OCO2)S(=O)(=O)N
InChI	1/C27H22N4O5S/c1-2-31-14-26(37(28,33)34)20-12-17(8-9-23(20)31)29-27(32)19-13-22(30-21-6-4-3-5-18(19)21)16-7-10-24-25(11-16)36-15-35-24/h3-14H,2,15H2,1H3,(H,29,32)(H2,28,33,34)/f/h29H,28H2
InChI_3D	1S/C27H22N4O5S/c1-2-31-14-26(37(28,33)34)20-12-17(8-9-23(20)31)29-27(32)19-13-22(30-21-6-4-3-5-18(19)21)16-7-10-24-25(11-16)36-15-35-24/h3-14H,2,15H2,1H3,(H,29,32)(H2,28,33,34)
AuxInfo	1/1/N:26,27,1,2,3,5,4,7,6,8,10,9,11,12,25,15,19,13,16,14,17,23,18,20,21,22,24,30,31,28,29,32,33,34,35,36,37/E:(33,34)/F:m/E:m/CRV:37.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;;;;d3;s9;s4d10;d11s13;d5s13;s6d14;s7d9;s8;s10d20;d12s14;s11s15;s16;;;s26;s17d23;s12s18s27;;s19s24;d24;;;s20s25;s21s25;s22s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s26;s27;s27;s30;s30;s31;/rC:;0,1.0089,0;.8707,-.4993,0;4.3603,2.5026,0;.8707,1.5185,0;4.3223,-4.5248,0;4.3235,-3.5191,0;5.2317,3.0046,0;2.5874,-3.5068,0;5.2181,.993,0;3.4805,-.0073,0;2.2264,-6.0983,0;1.7371,0,0;2.5764,-4.5068,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4449,-5.0164,0;3.456,-3.0101,0;6.0962,2.4909,0;6.0894,1.4838,0;1.8232,-5.1753,0;3.4848,1.0014,0;2.5983,-1.5053,0;7.6426,1.9768,0;4.5564,-7.4955,0;3.8924,-6.7477,0;2.6125,1.5125,0;3.2285,-5.9999,0;-.1301,-4.7457,0;3.4615,-2.0101,0;1.7295,-2.0004,0;.6317,-5.9372,0;1.0614,-3.9839,0;7.0561,2.7954,0;7.0451,1.166,0;.8465,-4.9605,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9282,2.7542,0;.8707,2.0185,0;4.7536,-4.7779,0;4.7575,-3.2709,0;5.235,3.5046,0;2.1562,-3.2536,0;5.2145,.4931,0;3.9121,-.2597,0;1.9734,-6.5295,0;8.0164,2.3089,0;8.0119,1.6398,0;4.9303,-7.1636,0;4.1824,-7.8275,0;4.8883,-7.8695,0;3.5185,-7.0797,0;4.2664,-6.4158,0;-.4673,-5.1149,0;-.2813,-4.2691,0;3.8959,-1.7625,0;
Duplicates	CHEMBL5198769
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198769.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198769.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198769.sdf