CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185800_p0 (2527599)

Formula C₃₃H₃₈N₆O₄S

MW 614.76

InChIKey GBXMRSWKFIOOTI-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.55

logP 5.4514

PSA 128.78

MR 181.176

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.74199

PM7_Total_Energy_ev -7039.75335

PM7_Electronic_Energy_ev -73860.69519

PM7_Dipole_Debye 1.85478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.299

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 600.54

PM7_COSMO_Volue_cubic_ang 735.85

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 8.299

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -4.4275

PM7_Electronigativity_ev 4.4275

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 2.531674577037324

OPENEYE_Name 1-(1-allylcyclopropyl)sulfonyl-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridyl]indole-4-carboxamide

SMILES c1cc(ncc1c2cc(c3ccn(c3c2)S(=O)(=O)C4(CC4)CC=C)C(=O)NCc5c(cc([nH]c5=O)C)C)N6CCN(CC6)C

Canonical_SMILES C=CCC1(CC1)S(=O)(=O)n1ccc2c1cc(cc2C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(nc1)N1CCN(CC1)C

InChI 1/C33H38N6O4S/c1-5-9-33(10-11-33)44(42,43)39-12-8-26-27(31(40)35-21-28-22(2)17-23(3)36-32(28)41)18-25(19-29(26)39)24-6-7-30(34-20-24)38-15-13-37(4)14-16-38/h5-8,12,17-20H,1,9-11,13-16,21H2,2-4H3,(H,35,40)(H,36,41)/f/h35-36H

InChI_3D 1S/C33H38N6O4S/c1-5-9-33(10-11-33)44(42,43)39-12-8-26-27(31(40)35-21-28-22(2)17-23(3)36-32(28)41)18-25(19-29(26)39)24-6-7-30(34-20-24)38-15-13-37(4)14-16-38/h5-8,12,17-20H,1,9-11,13-16,21H2,2-4H3,(H,35,40)(H,36,41)

AuxInfo 1/1/N:19,29,30,31,20,1,2,3,33,22,23,7,26,27,24,25,14,4,5,6,32,15,17,9,10,8,11,16,12,13,21,18,28,34,39,36,38,37,35,41,40,42,43,44/E:(10,11)(13,14)(15,16)(42,43)/F:m/E:m/CRV:44.6/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s3;s1d6;d4s5s9;s4d8;d5s8;s2;;s14;d15;d14;s16;;d19;s11;;s22;;;s24;s25;s22s23;s15;s17;;s16;s20s28;s6d13;s7s12;s17s18;s13s24s25;s26s27s31;s21s32;d18;d21;;;s28s35d42d43;s1;s2;s3;s4;s5;s6;s7;s14;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s36;s39;/rC:-1.7328,1.0019,0;-2.6025,1.4956,0;2.6938,-.3125,0;;.868,1.5138,0;-.8719,2.5084,0;3.2858,.5023,0;1.736,-.0012,0;-.8675,1.5032,0;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;-2.6069,2.5008,0;2.6011,-5.5,0;2.5973,-4.5,0;1.7322,-3.9983,0;1.731,-6.0034,0;.8621,-4.5017,0;1.0822,6.2245,0;1.1164,5.2251,0;.8675,-1.4978,0;4.5358,3.7936,0;4.1615,4.7209,0;-4.3375,2.4857,0;-3.4812,3.9944,0;-5.2116,2.9818,0;-4.3553,4.4905,0;3.5436,3.9323,0;3.4628,-3.9992,0;1.7378,-7.7534,0;-6.0945,4.4803,0;1.7327,-2.9983,0;1.999,4.755,0;-1.7417,3.0123,0;2.6938,1.3169,0;.8571,-5.5068,0;-3.4766,2.9944,0;-5.2248,3.9867,0;1.7332,-1.9983,0;-.0029,-3.9999,0;.0012,-1.9973,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;-1.7306,.5019,0;-3.034,1.2431,0;2.8483,-.788,0;-.4327,-.2506,0;.868,2.0138,0;-.4393,2.7591,0;3.7858,.5023,0;3.0347,-5.749,0;.6409,6.4596,0;1.5064,6.4892,0;.6922,4.9604,0;5.0249,3.8976,0;4.5534,3.2939,0;3.8274,5.0929,0;4.5857,4.9856,0;-4.0126,2.1056,0;-4.6557,2.1,0;-3.3132,4.4653,0;-2.9883,3.9103,0;-5.3783,2.5104,0;-5.705,3.0631,0;-4.678,4.8724,0;-4.036,4.8753,0;3.7132,-4.4319,0;3.2124,-3.5664,0;3.8956,-3.7488,0;2.2378,-7.7515,0;1.2378,-7.7553,0;1.7398,-8.2534,0;-6.3413,4.0455,0;-5.8477,4.9151,0;-6.5293,4.7271,0;1.2327,-2.998,0;2.2327,-2.9985,0;2.234,5.1963,0;1.7639,4.3137,0;.4244,-5.7572,0;2.1664,-1.7485,0;

Duplicates CHEMBL5185800_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185800_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185800_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185800_p0.sdf

Formula	C₃₃H₃₈N₆O₄S
MW	614.76
InChIKey	GBXMRSWKFIOOTI-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.55
logP	5.4514
PSA	128.78
MR	181.176
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.74199
PM7_Total_Energy_ev	-7039.75335
PM7_Electronic_Energy_ev	-73860.69519
PM7_Dipole_Debye	1.85478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.299
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	600.54
PM7_COSMO_Volue_cubic_ang	735.85
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	8.299
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-4.4275
PM7_Electronigativity_ev	4.4275
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	2.531674577037324
OPENEYE_Name	1-(1-allylcyclopropyl)sulfonyl-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridyl]indole-4-carboxamide
SMILES	c1cc(ncc1c2cc(c3ccn(c3c2)S(=O)(=O)C4(CC4)CC=C)C(=O)NCc5c(cc([nH]c5=O)C)C)N6CCN(CC6)C
Canonical_SMILES	C=CCC1(CC1)S(=O)(=O)n1ccc2c1cc(cc2C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(nc1)N1CCN(CC1)C
InChI	1/C33H38N6O4S/c1-5-9-33(10-11-33)44(42,43)39-12-8-26-27(31(40)35-21-28-22(2)17-23(3)36-32(28)41)18-25(19-29(26)39)24-6-7-30(34-20-24)38-15-13-37(4)14-16-38/h5-8,12,17-20H,1,9-11,13-16,21H2,2-4H3,(H,35,40)(H,36,41)/f/h35-36H
InChI_3D	1S/C33H38N6O4S/c1-5-9-33(10-11-33)44(42,43)39-12-8-26-27(31(40)35-21-28-22(2)17-23(3)36-32(28)41)18-25(19-29(26)39)24-6-7-30(34-20-24)38-15-13-37(4)14-16-38/h5-8,12,17-20H,1,9-11,13-16,21H2,2-4H3,(H,35,40)(H,36,41)
AuxInfo	1/1/N:19,29,30,31,20,1,2,3,33,22,23,7,26,27,24,25,14,4,5,6,32,15,17,9,10,8,11,16,12,13,21,18,28,34,39,36,38,37,35,41,40,42,43,44/E:(10,11)(13,14)(15,16)(42,43)/F:m/E:m/CRV:44.6/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s3;s1d6;d4s5s9;s4d8;d5s8;s2;;s14;d15;d14;s16;;d19;s11;;s22;;;s24;s25;s22s23;s15;s17;;s16;s20s28;s6d13;s7s12;s17s18;s13s24s25;s26s27s31;s21s32;d18;d21;;;s28s35d42d43;s1;s2;s3;s4;s5;s6;s7;s14;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s36;s39;/rC:-1.7328,1.0019,0;-2.6025,1.4956,0;2.6938,-.3125,0;;.868,1.5138,0;-.8719,2.5084,0;3.2858,.5023,0;1.736,-.0012,0;-.8675,1.5032,0;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;-2.6069,2.5008,0;2.6011,-5.5,0;2.5973,-4.5,0;1.7322,-3.9983,0;1.731,-6.0034,0;.8621,-4.5017,0;1.0822,6.2245,0;1.1164,5.2251,0;.8675,-1.4978,0;4.5358,3.7936,0;4.1615,4.7209,0;-4.3375,2.4857,0;-3.4812,3.9944,0;-5.2116,2.9818,0;-4.3553,4.4905,0;3.5436,3.9323,0;3.4628,-3.9992,0;1.7378,-7.7534,0;-6.0945,4.4803,0;1.7327,-2.9983,0;1.999,4.755,0;-1.7417,3.0123,0;2.6938,1.3169,0;.8571,-5.5068,0;-3.4766,2.9944,0;-5.2248,3.9867,0;1.7332,-1.9983,0;-.0029,-3.9999,0;.0012,-1.9973,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;-1.7306,.5019,0;-3.034,1.2431,0;2.8483,-.788,0;-.4327,-.2506,0;.868,2.0138,0;-.4393,2.7591,0;3.7858,.5023,0;3.0347,-5.749,0;.6409,6.4596,0;1.5064,6.4892,0;.6922,4.9604,0;5.0249,3.8976,0;4.5534,3.2939,0;3.8274,5.0929,0;4.5857,4.9856,0;-4.0126,2.1056,0;-4.6557,2.1,0;-3.3132,4.4653,0;-2.9883,3.9103,0;-5.3783,2.5104,0;-5.705,3.0631,0;-4.678,4.8724,0;-4.036,4.8753,0;3.7132,-4.4319,0;3.2124,-3.5664,0;3.8956,-3.7488,0;2.2378,-7.7515,0;1.2378,-7.7553,0;1.7398,-8.2534,0;-6.3413,4.0455,0;-5.8477,4.9151,0;-6.5293,4.7271,0;1.2327,-2.998,0;2.2327,-2.9985,0;2.234,5.1963,0;1.7639,4.3137,0;.4244,-5.7572,0;2.1664,-1.7485,0;
Duplicates	CHEMBL5185800_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185800_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185800_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185800_p0.sdf