CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190449_s0 (2532672)

Formula C₂₅H₃₆N₂O₇

MW 476.57

InChIKey DNLYMGMSHYVBEU-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 4.8617

PSA 112.19

MR 124.206

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.68012

PM7_Total_Energy_ev -5997.45191

PM7_Electronic_Energy_ev -58103.36773

PM7_Dipole_Debye 6.42068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev 0.022

PM7_COSMO_Area_square_ang 463.26

PM7_COSMO_Volue_cubic_ang 577.92

PM7_Electron_Affinity_ev -0.022

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 9.457

PM7_Global_Hardness_ev 4.7285

PM7_Global_Softness_ev 0.2114835571534313

PM7_Chemical_Potential_ev -4.7065

PM7_Electronigativity_ev 4.7065

PM7_Back_Donation_Energy_ev -1.182125

PM7_Electrophilicity_ev 2.342301179020831

OPENEYE_Name methyl (1~{R},4~{a}~{S},7~{a}~{S})-1-(cyclohexylcarbamoyloxy)-7-(cyclohexylcarbamoyloxymethyl)-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylate

SMILES C1=C(C2C(C1)C(=COC2OC(=O)NC3CCCCC3)C(=O)OC)COC(=O)NC4CCCCC4

Canonical_SMILES COC(=O)C1=CO[C@@H]([C@H]2[C@@H]1CC=C2COC(=O)NC1CCCCC1)OC(=O)NC1CCCCC1

InChI 1/C25H36N2O7/c1-31-22(28)20-15-32-23(34-25(30)27-18-10-6-3-7-11-18)21-16(12-13-19(20)21)14-33-24(29)26-17-8-4-2-5-9-17/h12,15,17-19,21,23H,2-11,13-14H2,1H3,(H,26,29)(H,27,30)/f/h26-27H

InChI_3D 1S/C25H36N2O7/c1-31-22(28)20-15-32-23(34-25(30)27-18-10-6-3-7-11-18)21-16(12-13-19(20)21)14-33-24(29)26-17-8-4-2-5-9-17/h12,15,17-19,21,23H,2-11,13-14H2,1H3,(H,26,29)(H,27,30)/t19-,21-,23-/m1/s1

AuxInfo 1/1/N:24,10,9,13,14,11,12,17,18,15,16,1,8,25,2,4,22,21,19,3,20,5,23,7,6,27,26,28,30,29,32,31,34,33/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;;s1;;;s9;s9;s10;s10;s11;s12;s13;s14;s3s8;s4s19;s15s16;s17s18;s20;;s4;s6s21;s7s22;d5;d6;d7;s2s23;s5s24;s6s23;s7s25;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s27;/rC:3.2858,-.5036,0;;.868,.5079,0;2.6938,-1.3184,0;.868,1.5079,0;1.1659,-3.2099,0;4.2899,-3.4285,0;2.6938,.311,0;1.8942,-7.5095,0;7.5451,-6.3302,0;2.539,-6.7451,0;.9088,-7.339,0;6.5549,-6.4703,0;7.9243,-5.4049,0;2.195,-5.8006,0;.5648,-6.3945,0;5.9377,-5.6769,0;7.307,-4.6115,0;1.736,0,0;1.736,-1.0071,0;1.2061,-5.6205,0;6.3106,-4.7435,0;.868,-1.5037,0;1.734,3.0079,0;3.0028,-2.2695,0;1.8074,-3.9771,0;4.5988,-4.3796,0;.002,2.0079,0;.1808,-3.3819,0;4.959,-2.6854,0;0,-1.0058,0;1.734,2.0079,0;1.5095,-2.2708,0;3.3117,-3.2205,0;3.7858,-.5036,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;1.7238,-7.9795,0;2.327,-7.7598,0;8.0339,-6.4356,0;7.5271,-6.8299,0;2.8598,-7.1287,0;2.9722,-6.4954,0;.4165,-7.4264,0;.9099,-7.839,0;6.7094,-6.9458,0;6.1132,-6.7045,0;8.26,-5.0343,0;8.3473,-5.6715,0;2.6875,-5.7146,0;2.1968,-5.3006,0;.2417,-6.0128,0;.1323,-6.6455,0;5.6031,-6.0485,0;5.5131,-5.4128,0;7.1554,-4.1351,0;7.7494,-4.3785,0;1.3023,-.2487,0;1.7873,-1.5045,0;.7725,-5.3715,0;6.33,-4.2439,0;.5468,-1.8869,0;1.234,3.0079,0;2.234,3.0079,0;1.734,3.5079,0;3.4783,-2.115,0;2.5272,-2.424,0;2.2999,-3.8911,0;4.2643,-4.7511,0;

Duplicates CHEMBL5190449_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190449_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190449_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190449_s0.sdf

Formula	C₂₅H₃₆N₂O₇
MW	476.57
InChIKey	DNLYMGMSHYVBEU-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	4.8617
PSA	112.19
MR	124.206
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.68012
PM7_Total_Energy_ev	-5997.45191
PM7_Electronic_Energy_ev	-58103.36773
PM7_Dipole_Debye	6.42068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	0.022
PM7_COSMO_Area_square_ang	463.26
PM7_COSMO_Volue_cubic_ang	577.92
PM7_Electron_Affinity_ev	-0.022
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	9.457
PM7_Global_Hardness_ev	4.7285
PM7_Global_Softness_ev	0.2114835571534313
PM7_Chemical_Potential_ev	-4.7065
PM7_Electronigativity_ev	4.7065
PM7_Back_Donation_Energy_ev	-1.182125
PM7_Electrophilicity_ev	2.342301179020831
OPENEYE_Name	methyl (1~{R},4~{a}~{S},7~{a}~{S})-1-(cyclohexylcarbamoyloxy)-7-(cyclohexylcarbamoyloxymethyl)-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILES	C1=C(C2C(C1)C(=COC2OC(=O)NC3CCCCC3)C(=O)OC)COC(=O)NC4CCCCC4
Canonical_SMILES	COC(=O)C1=CO[C@@H]([C@H]2[C@@H]1CC=C2COC(=O)NC1CCCCC1)OC(=O)NC1CCCCC1
InChI	1/C25H36N2O7/c1-31-22(28)20-15-32-23(34-25(30)27-18-10-6-3-7-11-18)21-16(12-13-19(20)21)14-33-24(29)26-17-8-4-2-5-9-17/h12,15,17-19,21,23H,2-11,13-14H2,1H3,(H,26,29)(H,27,30)/f/h26-27H
InChI_3D	1S/C25H36N2O7/c1-31-22(28)20-15-32-23(34-25(30)27-18-10-6-3-7-11-18)21-16(12-13-19(20)21)14-33-24(29)26-17-8-4-2-5-9-17/h12,15,17-19,21,23H,2-11,13-14H2,1H3,(H,26,29)(H,27,30)/t19-,21-,23-/m1/s1
AuxInfo	1/1/N:24,10,9,13,14,11,12,17,18,15,16,1,8,25,2,4,22,21,19,3,20,5,23,7,6,27,26,28,30,29,32,31,34,33/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;;s1;;;s9;s9;s10;s10;s11;s12;s13;s14;s3s8;s4s19;s15s16;s17s18;s20;;s4;s6s21;s7s22;d5;d6;d7;s2s23;s5s24;s6s23;s7s25;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s27;/rC:3.2858,-.5036,0;;.868,.5079,0;2.6938,-1.3184,0;.868,1.5079,0;1.1659,-3.2099,0;4.2899,-3.4285,0;2.6938,.311,0;1.8942,-7.5095,0;7.5451,-6.3302,0;2.539,-6.7451,0;.9088,-7.339,0;6.5549,-6.4703,0;7.9243,-5.4049,0;2.195,-5.8006,0;.5648,-6.3945,0;5.9377,-5.6769,0;7.307,-4.6115,0;1.736,0,0;1.736,-1.0071,0;1.2061,-5.6205,0;6.3106,-4.7435,0;.868,-1.5037,0;1.734,3.0079,0;3.0028,-2.2695,0;1.8074,-3.9771,0;4.5988,-4.3796,0;.002,2.0079,0;.1808,-3.3819,0;4.959,-2.6854,0;0,-1.0058,0;1.734,2.0079,0;1.5095,-2.2708,0;3.3117,-3.2205,0;3.7858,-.5036,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;1.7238,-7.9795,0;2.327,-7.7598,0;8.0339,-6.4356,0;7.5271,-6.8299,0;2.8598,-7.1287,0;2.9722,-6.4954,0;.4165,-7.4264,0;.9099,-7.839,0;6.7094,-6.9458,0;6.1132,-6.7045,0;8.26,-5.0343,0;8.3473,-5.6715,0;2.6875,-5.7146,0;2.1968,-5.3006,0;.2417,-6.0128,0;.1323,-6.6455,0;5.6031,-6.0485,0;5.5131,-5.4128,0;7.1554,-4.1351,0;7.7494,-4.3785,0;1.3023,-.2487,0;1.7873,-1.5045,0;.7725,-5.3715,0;6.33,-4.2439,0;.5468,-1.8869,0;1.234,3.0079,0;2.234,3.0079,0;1.734,3.5079,0;3.4783,-2.115,0;2.5272,-2.424,0;2.2999,-3.8911,0;4.2643,-4.7511,0;
Duplicates	CHEMBL5190449_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190449_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190449_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190449_s0.sdf