CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190497_p7 (2532730)

Formula C₃₃H₄₀N₇O₄S

MW 630.78

InChIKey SMZHMYWXZCWMOM-LWAGLJDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.2

logP 5.369

PSA 142.87

MR 184.9

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.23176

PM7_Total_Energy_ev -7246.12265

PM7_Electronic_Energy_ev -77943.09684

PM7_Dipole_Debye 38.44384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.367

PM7_LUMO_Energy_ev -3.994

PM7_COSMO_Area_square_ang 610.13

PM7_COSMO_Volue_cubic_ang 756.57

PM7_Electron_Affinity_ev 3.994

PM7_Ionization_Energy_ev 10.367

PM7_Energy_Gap_ev 6.373

PM7_Global_Hardness_ev 3.1865

PM7_Global_Softness_ev 0.3138239447669857

PM7_Chemical_Potential_ev -7.1805

PM7_Electronigativity_ev 7.1805

PM7_Back_Donation_Energy_ev -0.796625

PM7_Electrophilicity_ev 8.090315432292483

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

SMILES c1cc(ncc1c2cc(c3c(c2)n(nc3C)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)n1nc(c2c1cc(cc2C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(nc1)N1CC[NH+](CC1)C)C

InChI 1/C33H39N7O4S/c1-6-9-33(10-11-33)45(43,44)40-28-18-25(24-7-8-29(34-19-24)39-14-12-38(5)13-15-39)17-26(30(28)23(4)37-40)31(41)35-20-27-21(2)16-22(3)36-32(27)42/h6-8,16-19H,1,9-15,20H2,2-5H3,(H,35,41)(H,36,42)/p+1/fC33H40N7O4S/h35-36,38H/q+1

InChI_3D 1S/C33H39N7O4S/c1-6-9-33(10-11-33)45(43,44)40-28-18-25(24-7-8-29(34-19-24)39-14-12-38(5)13-15-39)17-26(30(28)23(4)37-40)31(41)35-20-27-21(2)16-22(3)36-32(27)42/h6-8,16-19H,1,9-15,20H2,2-5H3,(H,35,41)(H,36,42)/p+1

AuxInfo 1/1/N:18,29,30,28,31,19,1,2,33,21,22,25,26,23,24,13,3,4,5,32,14,16,11,7,8,9,15,10,12,6,20,17,27,34,40,37,35,39,38,36,42,41,43,44,45/E:(10,11)(12,13)(14,15)(43,44)/F:m/E:m/CRV:45.6/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d5;d3s4s7;s3d6;d4s6;s6;s2;;s13;d14;d13;s15;;d18;s9;;s21;;;s23;s24;s21s22;s11;s14;s16;;s15;s19s27;s5d12;d11;s10s35;s16s17;s12s23s24;s25s26s31;s20s32;d17;d20;;;s27s36d43d44;s1;s2;s3;s4;s5;s13;s18;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s37;s40;s39;/rC:-1.7328,1.002,0;-2.6025,1.4957,0;;.868,1.5137,0;-.8719,2.5085,0;1.736,-.0013,0;-.8675,1.5033,0;0,1.0058,0;.868,-.4979,0;1.736,1.0058,0;2.6938,-.3126,0;-2.6068,2.5009,0;-.8705,-5.4982,0;-.8656,-4.4982,0;0,-3.9974,0;-.001,-6.0026,0;.8695,-4.5018,0;6.8823,4.3398,0;6.2672,3.5513,0;.8674,-1.4979,0;3.5073,4.9334,0;2.6594,4.4032,0;-4.3374,2.4859,0;-3.481,3.9945,0;-5.2115,2.982,0;-4.3551,4.4907,0;3.5437,3.9322,0;3.0028,-1.2637,0;-1.7306,-3.9965,0;-.006,-7.0026,0;-6.9452,3.6671,0;.0006,-2.9974,0;5.2768,3.6898,0;-1.7416,3.0124,0;3.2858,.5022,0;2.6938,1.3168,0;.8734,-5.5069,0;-3.4765,2.9946,0;-5.2247,3.9869,0;.0011,-1.9974,0;1.7351,-4.001,0;1.7332,-1.9984,0;3.9539,1.9588,0;2.0518,2.5769,0;3.0029,2.2678,0;-1.7306,.502,0;-3.034,1.2432,0;-.4327,-.2506,0;.868,2.0137,0;-.4392,2.7591,0;-1.3044,-5.7467,0;7.3775,4.2705,0;6.6947,4.8032,0;6.4548,3.0879,0;3.3197,5.3969,0;3.9963,5.0379,0;2.3514,4.0093,0;2.3249,4.7748,0;-4.0126,2.1058,0;-4.6557,2.1002,0;-3.313,4.4655,0;-2.9882,3.9104,0;-5.3782,2.5106,0;-5.7049,3.0633,0;-4.6779,4.8726,0;-4.0358,4.8755,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;-1.4798,-3.5639,0;-1.9815,-4.429,0;-2.1631,-3.7456,0;-.506,-7.0001,0;-.0085,-7.5025,0;.494,-7.005,0;-6.8539,3.1755,0;-7.0366,4.1587,0;-7.4368,3.5757,0;-.4994,-2.9971,0;.5006,-2.9977,0;5.2076,3.1946,0;5.3461,4.185,0;1.3059,-5.7578,0;-.4317,-1.7472,0;-5.3982,4.4558,0;

Duplicates CHEMBL5190497_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190497_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190497_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190497_p7.sdf

Formula	C₃₃H₄₀N₇O₄S
MW	630.78
InChIKey	SMZHMYWXZCWMOM-LWAGLJDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.2
logP	5.369
PSA	142.87
MR	184.9
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.23176
PM7_Total_Energy_ev	-7246.12265
PM7_Electronic_Energy_ev	-77943.09684
PM7_Dipole_Debye	38.44384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.367
PM7_LUMO_Energy_ev	-3.994
PM7_COSMO_Area_square_ang	610.13
PM7_COSMO_Volue_cubic_ang	756.57
PM7_Electron_Affinity_ev	3.994
PM7_Ionization_Energy_ev	10.367
PM7_Energy_Gap_ev	6.373
PM7_Global_Hardness_ev	3.1865
PM7_Global_Softness_ev	0.3138239447669857
PM7_Chemical_Potential_ev	-7.1805
PM7_Electronigativity_ev	7.1805
PM7_Back_Donation_Energy_ev	-0.796625
PM7_Electrophilicity_ev	8.090315432292483
OPENEYE_Name	1-(1-allylcyclopropyl)sulfonyl-~{N}-[(4,6-dimethyl-2-oxo-1~{H}-pyridin-3-yl)methyl]-3-methyl-6-[6-(4-methylpiperazin-4-ium-1-yl)-3-pyridyl]indazole-4-carboxamide
SMILES	c1cc(ncc1c2cc(c3c(c2)n(nc3C)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)n1nc(c2c1cc(cc2C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(nc1)N1CC[NH+](CC1)C)C
InChI	1/C33H39N7O4S/c1-6-9-33(10-11-33)45(43,44)40-28-18-25(24-7-8-29(34-19-24)39-14-12-38(5)13-15-39)17-26(30(28)23(4)37-40)31(41)35-20-27-21(2)16-22(3)36-32(27)42/h6-8,16-19H,1,9-15,20H2,2-5H3,(H,35,41)(H,36,42)/p+1/fC33H40N7O4S/h35-36,38H/q+1
InChI_3D	1S/C33H39N7O4S/c1-6-9-33(10-11-33)45(43,44)40-28-18-25(24-7-8-29(34-19-24)39-14-12-38(5)13-15-39)17-26(30(28)23(4)37-40)31(41)35-20-27-21(2)16-22(3)36-32(27)42/h6-8,16-19H,1,9-15,20H2,2-5H3,(H,35,41)(H,36,42)/p+1
AuxInfo	1/1/N:18,29,30,28,31,19,1,2,33,21,22,25,26,23,24,13,3,4,5,32,14,16,11,7,8,9,15,10,12,6,20,17,27,34,40,37,35,39,38,36,42,41,43,44,45/E:(10,11)(12,13)(14,15)(43,44)/F:m/E:m/CRV:45.6/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d5;d3s4s7;s3d6;d4s6;s6;s2;;s13;d14;d13;s15;;d18;s9;;s21;;;s23;s24;s21s22;s11;s14;s16;;s15;s19s27;s5d12;d11;s10s35;s16s17;s12s23s24;s25s26s31;s20s32;d17;d20;;;s27s36d43d44;s1;s2;s3;s4;s5;s13;s18;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s37;s40;s39;/rC:-1.7328,1.002,0;-2.6025,1.4957,0;;.868,1.5137,0;-.8719,2.5085,0;1.736,-.0013,0;-.8675,1.5033,0;0,1.0058,0;.868,-.4979,0;1.736,1.0058,0;2.6938,-.3126,0;-2.6068,2.5009,0;-.8705,-5.4982,0;-.8656,-4.4982,0;0,-3.9974,0;-.001,-6.0026,0;.8695,-4.5018,0;6.8823,4.3398,0;6.2672,3.5513,0;.8674,-1.4979,0;3.5073,4.9334,0;2.6594,4.4032,0;-4.3374,2.4859,0;-3.481,3.9945,0;-5.2115,2.982,0;-4.3551,4.4907,0;3.5437,3.9322,0;3.0028,-1.2637,0;-1.7306,-3.9965,0;-.006,-7.0026,0;-6.9452,3.6671,0;.0006,-2.9974,0;5.2768,3.6898,0;-1.7416,3.0124,0;3.2858,.5022,0;2.6938,1.3168,0;.8734,-5.5069,0;-3.4765,2.9946,0;-5.2247,3.9869,0;.0011,-1.9974,0;1.7351,-4.001,0;1.7332,-1.9984,0;3.9539,1.9588,0;2.0518,2.5769,0;3.0029,2.2678,0;-1.7306,.502,0;-3.034,1.2432,0;-.4327,-.2506,0;.868,2.0137,0;-.4392,2.7591,0;-1.3044,-5.7467,0;7.3775,4.2705,0;6.6947,4.8032,0;6.4548,3.0879,0;3.3197,5.3969,0;3.9963,5.0379,0;2.3514,4.0093,0;2.3249,4.7748,0;-4.0126,2.1058,0;-4.6557,2.1002,0;-3.313,4.4655,0;-2.9882,3.9104,0;-5.3782,2.5106,0;-5.7049,3.0633,0;-4.6779,4.8726,0;-4.0358,4.8755,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;-1.4798,-3.5639,0;-1.9815,-4.429,0;-2.1631,-3.7456,0;-.506,-7.0001,0;-.0085,-7.5025,0;.494,-7.005,0;-6.8539,3.1755,0;-7.0366,4.1587,0;-7.4368,3.5757,0;-.4994,-2.9971,0;.5006,-2.9977,0;5.2076,3.1946,0;5.3461,4.185,0;1.3059,-5.7578,0;-.4317,-1.7472,0;-5.3982,4.4558,0;
Duplicates	CHEMBL5190497_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190497_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190497_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190497_p7.sdf