CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194384_p0 (2536993)

Formula C₂₉H₃₉NO₉

MW 545.63

InChIKey CGTOEEHVSKCCOV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.88

logP 2.5186

PSA 123.99

MR 144.665

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.41042

PM7_Total_Energy_ev -6931.6091

PM7_Electronic_Energy_ev -76953.22082

PM7_Dipole_Debye 4.65154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.381

PM7_LUMO_Energy_ev 0.235

PM7_COSMO_Area_square_ang 462.82

PM7_COSMO_Volue_cubic_ang 664.68

PM7_Electron_Affinity_ev -0.235

PM7_Ionization_Energy_ev 8.381

PM7_Energy_Gap_ev 8.616

PM7_Global_Hardness_ev 4.308

PM7_Global_Softness_ev 0.23212627669452182

PM7_Chemical_Potential_ev -4.073

PM7_Electronigativity_ev 4.073

PM7_Back_Donation_Energy_ev -1.077

PM7_Electrophilicity_ev 1.9254095868152274

OPENEYE_Name ~{O}4-ethyl ~{O}1-[(2~{S},3~{S},6~{R},10~{R})-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2~{R})-2-hydroxy-2-(3-hydroxy-3-methyl-butyl)butanedioate

SMILES c1c2c(cc3c1OCO3)C4C(C(=CC45CCCN5CC2)OC)OC(=O)C(CC(=O)OCC)(CCC(C)(C)O)O

Canonical_SMILES CCOC(=O)C[C@@](C(=O)O[C@@H]1C(=C[C@]23[C@@H]1c1cc4OCOc4cc1CCN3CCC2)OC)(CCC(O)(C)C)O

InChI 1/C29H39NO9/c1-5-36-23(31)16-29(34,10-9-27(2,3)33)26(32)39-25-22(35-4)15-28-8-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3

InChI_3D 1S/C29H39NO9/c1-5-36-23(31)16-29(34,10-9-27(2,3)33)26(32)39-25-22(35-4)15-28-8-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1

AuxInfo 1/0/N:20,21,22,23,27,12,11,13,26,25,15,14,1,2,7,24,16,3,4,5,6,8,9,17,18,10,29,19,28,30,31,32,36,35,37,39,33,34,38/E:(2,3)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;;s3;;s12;s11;s12;;s4;s8s17;s7s13s17;;;;;s9;;s25;s20;s10s24s25;s21s22s26;s14s15s19;d9;d10;s5s16;s6s16;s28;s29;s8s23;s10s18;s9s27;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s35;s36;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.3359,-3.9576,0;-.3895,-4.2808,0;.0935,-7.282,0;.7208,-5.1357,0;-1.4888,-.717,0;-2.6009,-3.9475,0;-1.6013,-3.9176,0;-2.2219,-1.3972,0;-2.9382,-3.0061,0;2.5827,.3364,0;-.3653,-2.6629,0;.2103,-3.4806,0;-1.3209,-2.9577,0;-2.2418,-8.5256,0;4.2274,-4.2969,0;4.1745,-2.8837,0;-.775,-5.9694,0;.7737,-6.549,0;2.134,-5.0829,0;2.8142,-4.3498,0;-1.5616,-7.7926,0;1.4539,-5.8159,0;3.4944,-3.6168,0;-2.1472,-2.3944,0;.3883,-8.2376,0;-.2348,-5.4305,0;1.6691,.7431,0;2.4781,-.6581,0;2.1869,-6.4961,0;2.7613,-2.9366,0;-.0948,-5.2364,0;.9433,-4.1608,0;-.8814,-7.0595,0;-.25,.433,0;1.25,-2.1651,0;-1.7447,-4.2454,0;-1.9019,-.4353,0;-1.3062,-.2515,0;-2.5338,-4.4429,0;-3.0866,-4.066,0;-1.1094,-4.0068,0;-1.6387,-4.4162,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-3.3887,-3.223,0;-3.2011,-2.5807,0;2.7372,.8119,0;3.0717,.2325,0;-.7054,-2.2964,0;.5868,-3.1517,0;-1.8752,-8.8657,0;-2.6083,-8.1855,0;-2.5819,-8.8921,0;3.8873,-4.6635,0;4.5675,-3.9304,0;4.594,-4.637,0;4.5411,-3.2238,0;3.808,-2.5436,0;4.5146,-2.5172,0;-.4084,-6.3095,0;-1.1415,-5.6293,0;-1.1151,-6.3359,0;.4072,-6.2089,0;1.1402,-6.8891,0;2.5006,-5.423,0;1.7675,-4.7428,0;3.1807,-4.6899,0;2.4477,-4.0097,0;-1.9281,-7.4525,0;-1.1951,-8.1326,0;2.6647,-6.3487,0;2.8726,-2.4491,0;

Duplicates CHEMBL5194384_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194384_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194384_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194384_p0.sdf

Formula	C₂₉H₃₉NO₉
MW	545.63
InChIKey	CGTOEEHVSKCCOV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.88
logP	2.5186
PSA	123.99
MR	144.665
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.41042
PM7_Total_Energy_ev	-6931.6091
PM7_Electronic_Energy_ev	-76953.22082
PM7_Dipole_Debye	4.65154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.381
PM7_LUMO_Energy_ev	0.235
PM7_COSMO_Area_square_ang	462.82
PM7_COSMO_Volue_cubic_ang	664.68
PM7_Electron_Affinity_ev	-0.235
PM7_Ionization_Energy_ev	8.381
PM7_Energy_Gap_ev	8.616
PM7_Global_Hardness_ev	4.308
PM7_Global_Softness_ev	0.23212627669452182
PM7_Chemical_Potential_ev	-4.073
PM7_Electronigativity_ev	4.073
PM7_Back_Donation_Energy_ev	-1.077
PM7_Electrophilicity_ev	1.9254095868152274
OPENEYE_Name	~{O}4-ethyl ~{O}1-[(2~{S},3~{S},6~{R},10~{R})-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2~{R})-2-hydroxy-2-(3-hydroxy-3-methyl-butyl)butanedioate
SMILES	c1c2c(cc3c1OCO3)C4C(C(=CC45CCCN5CC2)OC)OC(=O)C(CC(=O)OCC)(CCC(C)(C)O)O
Canonical_SMILES	CCOC(=O)C[C@@](C(=O)O[C@@H]1C(=C[C@]23[C@@H]1c1cc4OCOc4cc1CCN3CCC2)OC)(CCC(O)(C)C)O
InChI	1/C29H39NO9/c1-5-36-23(31)16-29(34,10-9-27(2,3)33)26(32)39-25-22(35-4)15-28-8-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3
InChI_3D	1S/C29H39NO9/c1-5-36-23(31)16-29(34,10-9-27(2,3)33)26(32)39-25-22(35-4)15-28-8-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1
AuxInfo	1/0/N:20,21,22,23,27,12,11,13,26,25,15,14,1,2,7,24,16,3,4,5,6,8,9,17,18,10,29,19,28,30,31,32,36,35,37,39,33,34,38/E:(2,3)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;;s3;;s12;s11;s12;;s4;s8s17;s7s13s17;;;;;s9;;s25;s20;s10s24s25;s21s22s26;s14s15s19;d9;d10;s5s16;s6s16;s28;s29;s8s23;s10s18;s9s27;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s35;s36;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.3359,-3.9576,0;-.3895,-4.2808,0;.0935,-7.282,0;.7208,-5.1357,0;-1.4888,-.717,0;-2.6009,-3.9475,0;-1.6013,-3.9176,0;-2.2219,-1.3972,0;-2.9382,-3.0061,0;2.5827,.3364,0;-.3653,-2.6629,0;.2103,-3.4806,0;-1.3209,-2.9577,0;-2.2418,-8.5256,0;4.2274,-4.2969,0;4.1745,-2.8837,0;-.775,-5.9694,0;.7737,-6.549,0;2.134,-5.0829,0;2.8142,-4.3498,0;-1.5616,-7.7926,0;1.4539,-5.8159,0;3.4944,-3.6168,0;-2.1472,-2.3944,0;.3883,-8.2376,0;-.2348,-5.4305,0;1.6691,.7431,0;2.4781,-.6581,0;2.1869,-6.4961,0;2.7613,-2.9366,0;-.0948,-5.2364,0;.9433,-4.1608,0;-.8814,-7.0595,0;-.25,.433,0;1.25,-2.1651,0;-1.7447,-4.2454,0;-1.9019,-.4353,0;-1.3062,-.2515,0;-2.5338,-4.4429,0;-3.0866,-4.066,0;-1.1094,-4.0068,0;-1.6387,-4.4162,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-3.3887,-3.223,0;-3.2011,-2.5807,0;2.7372,.8119,0;3.0717,.2325,0;-.7054,-2.2964,0;.5868,-3.1517,0;-1.8752,-8.8657,0;-2.6083,-8.1855,0;-2.5819,-8.8921,0;3.8873,-4.6635,0;4.5675,-3.9304,0;4.594,-4.637,0;4.5411,-3.2238,0;3.808,-2.5436,0;4.5146,-2.5172,0;-.4084,-6.3095,0;-1.1415,-5.6293,0;-1.1151,-6.3359,0;.4072,-6.2089,0;1.1402,-6.8891,0;2.5006,-5.423,0;1.7675,-4.7428,0;3.1807,-4.6899,0;2.4477,-4.0097,0;-1.9281,-7.4525,0;-1.1951,-8.1326,0;2.6647,-6.3487,0;2.8726,-2.4491,0;
Duplicates	CHEMBL5194384_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194384_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194384_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194384_p0.sdf