CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186492 (2528345)

Formula C₂₇H₂₄N₄O₄S

MW 500.57

InChIKey SKJRIYSKKHPVPQ-OZPCLNHUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.83

logP 6.6388

PSA 124.69

MR 140.445

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.16115

PM7_Total_Energy_ev -5741.61522

PM7_Electronic_Energy_ev -51413.94993

PM7_Dipole_Debye 8.29157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -1.468

PM7_COSMO_Area_square_ang 492.24

PM7_COSMO_Volue_cubic_ang 567.57

PM7_Electron_Affinity_ev 1.468

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 7.063

PM7_Global_Hardness_ev 3.5315

PM7_Global_Softness_ev 0.2831657935721365

PM7_Chemical_Potential_ev -4.9995

PM7_Electronigativity_ev 4.9995

PM7_Back_Donation_Energy_ev -0.882875

PM7_Electrophilicity_ev 3.5388645405635

OPENEYE_Name ~{N}-(1-ethyl-3-sulfamoyl-indol-5-yl)-6-methoxy-2-phenyl-quinoline-4-carboxamide

SMILES c1ccc(cc1)c2cc(c3cc(ccc3n2)OC)C(=O)Nc4ccc5c(c4)c(cn5CC)S(=O)(=O)N

Canonical_SMILES COc1ccc2c(c1)c(cc(n2)c1ccccc1)C(=O)Nc1ccc2c(c1)c(cn2CC)S(=O)(=O)N

InChI 1/C27H24N4O4S/c1-3-31-16-26(36(28,33)34)22-13-18(9-12-25(22)31)29-27(32)21-15-24(17-7-5-4-6-8-17)30-23-11-10-19(35-2)14-20(21)23/h4-16H,3H2,1-2H3,(H,29,32)(H2,28,33,34)/f/h29H,28H2

InChI_3D 1S/C27H24N4O4S/c1-3-31-16-26(36(28,33)34)22-13-18(9-12-25(22)31)29-27(32)21-15-24(17-7-5-4-6-8-17)30-23-11-10-19(35-2)14-20(21)23/h4-16H,3H2,1-2H3,(H,29,32)(H2,28,33,34)

AuxInfo 1/1/N:25,26,27,1,2,3,4,5,8,9,6,7,10,11,12,13,16,20,21,15,17,14,18,23,19,22,24,30,31,28,29,32,33,34,35,36/E:(5,6)(7,8)(33,34)/F:m/E:m/CRV:36.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d7;d6;;;;;s10;s11;d4s5;d12s15;s6d15;s7d14;s8d10;s9d11;d13s14;s12s16;s17;;;s25;s18d23;s13s19s27;;s20s24;d24;;;s21s26;s22s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s27;s27;s30;s30;s31;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,1.5185,0;4.3223,-4.5248,0;4.3235,-3.5191,0;0,1.0089,0;2.5874,-3.5068,0;.8707,-.4993,0;3.4805,-.0073,0;2.2264,-6.0983,0;2.5764,-4.5068,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4449,-5.0164,0;3.456,-3.0101,0;;1.8232,-5.1753,0;3.4848,1.0014,0;2.5983,-1.5053,0;4.5564,-7.4955,0;-1.732,-.0025,0;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;-.8653,-.5013,0;.8465,-4.9605,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;.8707,2.0185,0;4.7536,-4.7779,0;4.7575,-3.2709,0;-.4338,1.2576,0;2.1562,-3.2536,0;.8712,-.9993,0;3.9121,-.2597,0;1.9734,-6.5295,0;4.9303,-7.1636,0;4.1824,-7.8275,0;4.8883,-7.8695,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;3.5185,-7.0797,0;4.2664,-6.4158,0;-.4673,-5.1149,0;-.2813,-4.2691,0;3.8959,-1.7625,0;

Duplicates CHEMBL5186492

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186492.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186492.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186492.sdf

Formula	C₂₇H₂₄N₄O₄S
MW	500.57
InChIKey	SKJRIYSKKHPVPQ-OZPCLNHUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.83
logP	6.6388
PSA	124.69
MR	140.445
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.16115
PM7_Total_Energy_ev	-5741.61522
PM7_Electronic_Energy_ev	-51413.94993
PM7_Dipole_Debye	8.29157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-1.468
PM7_COSMO_Area_square_ang	492.24
PM7_COSMO_Volue_cubic_ang	567.57
PM7_Electron_Affinity_ev	1.468
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	7.063
PM7_Global_Hardness_ev	3.5315
PM7_Global_Softness_ev	0.2831657935721365
PM7_Chemical_Potential_ev	-4.9995
PM7_Electronigativity_ev	4.9995
PM7_Back_Donation_Energy_ev	-0.882875
PM7_Electrophilicity_ev	3.5388645405635
OPENEYE_Name	~{N}-(1-ethyl-3-sulfamoyl-indol-5-yl)-6-methoxy-2-phenyl-quinoline-4-carboxamide
SMILES	c1ccc(cc1)c2cc(c3cc(ccc3n2)OC)C(=O)Nc4ccc5c(c4)c(cn5CC)S(=O)(=O)N
Canonical_SMILES	COc1ccc2c(c1)c(cc(n2)c1ccccc1)C(=O)Nc1ccc2c(c1)c(cn2CC)S(=O)(=O)N
InChI	1/C27H24N4O4S/c1-3-31-16-26(36(28,33)34)22-13-18(9-12-25(22)31)29-27(32)21-15-24(17-7-5-4-6-8-17)30-23-11-10-19(35-2)14-20(21)23/h4-16H,3H2,1-2H3,(H,29,32)(H2,28,33,34)/f/h29H,28H2
InChI_3D	1S/C27H24N4O4S/c1-3-31-16-26(36(28,33)34)22-13-18(9-12-25(22)31)29-27(32)21-15-24(17-7-5-4-6-8-17)30-23-11-10-19(35-2)14-20(21)23/h4-16H,3H2,1-2H3,(H,29,32)(H2,28,33,34)
AuxInfo	1/1/N:25,26,27,1,2,3,4,5,8,9,6,7,10,11,12,13,16,20,21,15,17,14,18,23,19,22,24,30,31,28,29,32,33,34,35,36/E:(5,6)(7,8)(33,34)/F:m/E:m/CRV:36.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d7;d6;;;;;s10;s11;d4s5;d12s15;s6d15;s7d14;s8d10;s9d11;d13s14;s12s16;s17;;;s25;s18d23;s13s19s27;;s20s24;d24;;;s21s26;s22s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s27;s27;s30;s30;s31;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,1.5185,0;4.3223,-4.5248,0;4.3235,-3.5191,0;0,1.0089,0;2.5874,-3.5068,0;.8707,-.4993,0;3.4805,-.0073,0;2.2264,-6.0983,0;2.5764,-4.5068,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4449,-5.0164,0;3.456,-3.0101,0;;1.8232,-5.1753,0;3.4848,1.0014,0;2.5983,-1.5053,0;4.5564,-7.4955,0;-1.732,-.0025,0;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;-.8653,-.5013,0;.8465,-4.9605,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;.8707,2.0185,0;4.7536,-4.7779,0;4.7575,-3.2709,0;-.4338,1.2576,0;2.1562,-3.2536,0;.8712,-.9993,0;3.9121,-.2597,0;1.9734,-6.5295,0;4.9303,-7.1636,0;4.1824,-7.8275,0;4.8883,-7.8695,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;3.5185,-7.0797,0;4.2664,-6.4158,0;-.4673,-5.1149,0;-.2813,-4.2691,0;3.8959,-1.7625,0;
Duplicates	CHEMBL5186492
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186492.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186492.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186492.sdf