CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185800_p7 (2527600)

Formula C₃₃H₃₉N₆O₄S

MW 615.77

InChIKey GBXMRSWKFIOOTI-ZKKMKRPONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.55

logP 5.6656

PSA 129.98

MR 182.139

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.93436

PM7_Total_Energy_ev -7046.89282

PM7_Electronic_Energy_ev -74259.62079

PM7_Dipole_Debye 37.17478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.273

PM7_LUMO_Energy_ev -3.959

PM7_COSMO_Area_square_ang 604.76

PM7_COSMO_Volue_cubic_ang 739.58

PM7_Electron_Affinity_ev 3.959

PM7_Ionization_Energy_ev 10.273

PM7_Energy_Gap_ev 6.314

PM7_Global_Hardness_ev 3.157

PM7_Global_Softness_ev 0.31675641431738993

PM7_Chemical_Potential_ev -7.116

PM7_Electronigativity_ev 7.116

PM7_Back_Donation_Energy_ev -0.78925

PM7_Electrophilicity_ev 8.019869496357302

OPENEYE_Name 1-(1-allylcyclopropyl)sulfonyl-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-4-ium-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)N6CC[NH+](CC6)C

Canonical_SMILES C=CCC1(CC1)S(=O)(=O)n1ccc2c1cc(cc2C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(nc1)N1CC[NH+](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)/p+1/fC33H39N6O4S/h35-37H/q+1

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)/p+1

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:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/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;-3.4812,3.9944,0;-4.3375,2.4857,0;-4.3553,4.4905,0;-5.2116,2.9818,0;3.5436,3.9323,0;3.4628,-3.9992,0;1.7378,-7.7534,0;-5.8323,5.6279,0;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;-2.9883,3.9103,0;-3.3132,4.4653,0;-4.6557,2.1,0;-4.0126,2.1056,0;-4.036,4.8753,0;-4.678,4.8724,0;-5.705,3.0631,0;-5.3783,2.5104,0;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;-5.3634,5.8014,0;-6.3012,5.4543,0;-6.0058,6.0968,0;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;-5.7164,3.8953,0;

Duplicates CHEMBL5185800_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185800_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185800_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185800_p7.sdf

Formula	C₃₃H₃₉N₆O₄S
MW	615.77
InChIKey	GBXMRSWKFIOOTI-ZKKMKRPONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.55
logP	5.6656
PSA	129.98
MR	182.139
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.93436
PM7_Total_Energy_ev	-7046.89282
PM7_Electronic_Energy_ev	-74259.62079
PM7_Dipole_Debye	37.17478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.273
PM7_LUMO_Energy_ev	-3.959
PM7_COSMO_Area_square_ang	604.76
PM7_COSMO_Volue_cubic_ang	739.58
PM7_Electron_Affinity_ev	3.959
PM7_Ionization_Energy_ev	10.273
PM7_Energy_Gap_ev	6.314
PM7_Global_Hardness_ev	3.157
PM7_Global_Softness_ev	0.31675641431738993
PM7_Chemical_Potential_ev	-7.116
PM7_Electronigativity_ev	7.116
PM7_Back_Donation_Energy_ev	-0.78925
PM7_Electrophilicity_ev	8.019869496357302
OPENEYE_Name	1-(1-allylcyclopropyl)sulfonyl-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-4-ium-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)N6CC[NH+](CC6)C
Canonical_SMILES	C=CCC1(CC1)S(=O)(=O)n1ccc2c1cc(cc2C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(nc1)N1CC[NH+](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)/p+1/fC33H39N6O4S/h35-37H/q+1
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)/p+1
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:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/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;-3.4812,3.9944,0;-4.3375,2.4857,0;-4.3553,4.4905,0;-5.2116,2.9818,0;3.5436,3.9323,0;3.4628,-3.9992,0;1.7378,-7.7534,0;-5.8323,5.6279,0;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;-2.9883,3.9103,0;-3.3132,4.4653,0;-4.6557,2.1,0;-4.0126,2.1056,0;-4.036,4.8753,0;-4.678,4.8724,0;-5.705,3.0631,0;-5.3783,2.5104,0;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;-5.3634,5.8014,0;-6.3012,5.4543,0;-6.0058,6.0968,0;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;-5.7164,3.8953,0;
Duplicates	CHEMBL5185800_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185800_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185800_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185800_p7.sdf