CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198997_s0_p0 (2541948)

Formula C₂₉H₃₂N₂O₆S

MW 536.64

InChIKey MLVXMXWVGWISHB-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.87

logP 5.6291

PSA 111.63

MR 153.794

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.03553

PM7_Total_Energy_ev -6313.82214

PM7_Electronic_Energy_ev -60207.12623

PM7_Dipole_Debye 5.44308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 533.07

PM7_COSMO_Volue_cubic_ang 622.99

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 3.1806369863013697

OPENEYE_Name (5~{Z})-5-[[(1~{S},13~{R})-16-hexoxy-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-2,4(8),9,15(20),16,18-hexaen-19-yl]methylene]thiazolidine-2,4-dione

SMILES c1c(c2c(c(c1OC)OCCCCCC)CN3CCc4cc5c(cc4C3C2)OCO5)C=C6C(=O)NC(=O)S6

Canonical_SMILES CCCCCCOc1c(OC)cc(c2c1CN1CCc3c([C@@H]1C2)cc1c(c3)OCO1)/C=C/1SC(=O)NC1=O

InChI 1/C29H32N2O6S/c1-3-4-5-6-9-35-27-21-15-31-8-7-17-10-23-24(37-16-36-23)14-20(17)22(31)13-19(21)18(11-25(27)34-2)12-26-28(32)30-29(33)38-26/h10-12,14,22H,3-9,13,15-16H2,1-2H3,(H,30,32,33)/f/h30H

InChI_3D 1S/C29H32N2O6S/c1-3-4-5-6-9-35-27-21-15-31-8-7-17-10-23-24(37-16-36-23)14-20(17)22(31)13-19(21)18(11-25(27)34-2)12-26-28(32)30-29(33)38-26/h10-12,14,22H,3-9,13,15-16H2,1-2H3,(H,30,32,33)/b26-12-/t22-/m0/s1

AuxInfo 1/1/N:23,24,25,26,27,28,17,20,29,2,1,16,18,3,19,21,5,4,7,6,8,22,9,10,11,13,12,14,15,30,31,32,33,36,37,34,35,38/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3s5;s4;d7;s2;s3d9;s1;s8d11;;s13;;s4w13;s5;s7;s8;s17;;s6s18;;;s23;s25;s26;s27;s28;s14s15;s19s20s22;d14;d15;s9s21;s10s21;s11s24;s12s29;s13s15;s1;s2;s3;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:-2.3494,-.889,0;-6.0361,3.9492,0;-4.1338,3.3319,0;-2.5577,.0891,0;-5.8278,2.9712,0;-4.8767,2.6625,0;-3.5089,.3977,0;-4.2518,-.2717,0;-5.2932,4.6186,0;-4.3421,4.31,0;-3.0923,-1.5584,0;-4.0435,-1.2498,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-6.5707,2.3017,0;-3.7172,1.3758,0;-5.203,.037,0;-6.3624,1.3237,0;-4.3427,5.928,0;-4.6684,1.6844,0;-3.5367,-7.7876,0;-1.9329,-2.8451,0;-3.7449,-6.8095,0;-3.9532,-5.8315,0;-4.1615,-4.8534,0;-4.3698,-3.8753,0;-4.5781,-2.8972,0;1.0014,0,0;-5.4113,1.015,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.2936,5.6186,0;-3.7546,5.1192,0;-2.884,-2.5365,0;-4.7864,-1.9192,0;.5007,1.5426,0;-1.8739,-1.0433,0;-6.5117,4.1035,0;-3.6582,3.1776,0;-1.3618,1.7496,0;-7.0342,2.1143,0;-6.8358,2.7257,0;-3.6478,1.8709,0;-3.2175,1.3934,0;-5.2724,-.4582,0;-5.7027,.0193,0;-6.4318,.8285,0;-6.8621,1.306,0;-4.5462,6.3847,0;-3.9098,6.1782,0;-4.5642,1.1954,0;-3.0476,-7.6834,0;-4.0257,-7.8917,0;-3.4325,-8.2766,0;-1.7785,-2.3695,0;-2.0872,-3.3207,0;-1.4573,-2.9995,0;-4.234,-6.9137,0;-3.2559,-6.7054,0;-4.4423,-5.9356,0;-3.4642,-5.7273,0;-4.6506,-4.9575,0;-3.6725,-4.7492,0;-4.8588,-3.9795,0;-3.8808,-3.7712,0;-5.0671,-3.0014,0;-4.0891,-2.7931,0;1.2948,-.4048,0;

Duplicates CHEMBL5198997_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198997_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198997_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198997_s0_p0.sdf

Formula	C₂₉H₃₂N₂O₆S
MW	536.64
InChIKey	MLVXMXWVGWISHB-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.87
logP	5.6291
PSA	111.63
MR	153.794
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.03553
PM7_Total_Energy_ev	-6313.82214
PM7_Electronic_Energy_ev	-60207.12623
PM7_Dipole_Debye	5.44308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	533.07
PM7_COSMO_Volue_cubic_ang	622.99
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	3.1806369863013697
OPENEYE_Name	(5~{Z})-5-[[(1~{S},13~{R})-16-hexoxy-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-2,4(8),9,15(20),16,18-hexaen-19-yl]methylene]thiazolidine-2,4-dione
SMILES	c1c(c2c(c(c1OC)OCCCCCC)CN3CCc4cc5c(cc4C3C2)OCO5)C=C6C(=O)NC(=O)S6
Canonical_SMILES	CCCCCCOc1c(OC)cc(c2c1CN1CCc3c([C@@H]1C2)cc1c(c3)OCO1)/C=C/1SC(=O)NC1=O
InChI	1/C29H32N2O6S/c1-3-4-5-6-9-35-27-21-15-31-8-7-17-10-23-24(37-16-36-23)14-20(17)22(31)13-19(21)18(11-25(27)34-2)12-26-28(32)30-29(33)38-26/h10-12,14,22H,3-9,13,15-16H2,1-2H3,(H,30,32,33)/f/h30H
InChI_3D	1S/C29H32N2O6S/c1-3-4-5-6-9-35-27-21-15-31-8-7-17-10-23-24(37-16-36-23)14-20(17)22(31)13-19(21)18(11-25(27)34-2)12-26-28(32)30-29(33)38-26/h10-12,14,22H,3-9,13,15-16H2,1-2H3,(H,30,32,33)/b26-12-/t22-/m0/s1
AuxInfo	1/1/N:23,24,25,26,27,28,17,20,29,2,1,16,18,3,19,21,5,4,7,6,8,22,9,10,11,13,12,14,15,30,31,32,33,36,37,34,35,38/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3s5;s4;d7;s2;s3d9;s1;s8d11;;s13;;s4w13;s5;s7;s8;s17;;s6s18;;;s23;s25;s26;s27;s28;s14s15;s19s20s22;d14;d15;s9s21;s10s21;s11s24;s12s29;s13s15;s1;s2;s3;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:-2.3494,-.889,0;-6.0361,3.9492,0;-4.1338,3.3319,0;-2.5577,.0891,0;-5.8278,2.9712,0;-4.8767,2.6625,0;-3.5089,.3977,0;-4.2518,-.2717,0;-5.2932,4.6186,0;-4.3421,4.31,0;-3.0923,-1.5584,0;-4.0435,-1.2498,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-6.5707,2.3017,0;-3.7172,1.3758,0;-5.203,.037,0;-6.3624,1.3237,0;-4.3427,5.928,0;-4.6684,1.6844,0;-3.5367,-7.7876,0;-1.9329,-2.8451,0;-3.7449,-6.8095,0;-3.9532,-5.8315,0;-4.1615,-4.8534,0;-4.3698,-3.8753,0;-4.5781,-2.8972,0;1.0014,0,0;-5.4113,1.015,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.2936,5.6186,0;-3.7546,5.1192,0;-2.884,-2.5365,0;-4.7864,-1.9192,0;.5007,1.5426,0;-1.8739,-1.0433,0;-6.5117,4.1035,0;-3.6582,3.1776,0;-1.3618,1.7496,0;-7.0342,2.1143,0;-6.8358,2.7257,0;-3.6478,1.8709,0;-3.2175,1.3934,0;-5.2724,-.4582,0;-5.7027,.0193,0;-6.4318,.8285,0;-6.8621,1.306,0;-4.5462,6.3847,0;-3.9098,6.1782,0;-4.5642,1.1954,0;-3.0476,-7.6834,0;-4.0257,-7.8917,0;-3.4325,-8.2766,0;-1.7785,-2.3695,0;-2.0872,-3.3207,0;-1.4573,-2.9995,0;-4.234,-6.9137,0;-3.2559,-6.7054,0;-4.4423,-5.9356,0;-3.4642,-5.7273,0;-4.6506,-4.9575,0;-3.6725,-4.7492,0;-4.8588,-3.9795,0;-3.8808,-3.7712,0;-5.0671,-3.0014,0;-4.0891,-2.7931,0;1.2948,-.4048,0;
Duplicates	CHEMBL5198997_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198997_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198997_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198997_s0_p0.sdf