CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198931_p0 (2541883)

Formula C₂₆H₃₇NO₅

MW 443.58

InChIKey OPJVYPNEPJZFMI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.0552

PSA 77.16

MR 122.894

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.81245

PM7_Total_Energy_ev -5356.0069

PM7_Electronic_Energy_ev -51354.27392

PM7_Dipole_Debye 3.0715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 457.16

PM7_COSMO_Volue_cubic_ang 574.5

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 9.246

PM7_Global_Hardness_ev 4.623

PM7_Global_Softness_ev 0.2163097555699762

PM7_Chemical_Potential_ev -4.494

PM7_Electronigativity_ev 4.494

PM7_Back_Donation_Energy_ev -1.15575

PM7_Electrophilicity_ev 2.18429980532122

OPENEYE_Name [(1~{R},2~{S},4~{S},5~{R},6~{R},7~{R})-5-(isobutylamino)-1-(2-phenylacetyl)oxy-3-oxatricyclo[4.3.1.0^{2,4}]decan-7-yl] 3-methylbutanoate

SMILES c1ccc(cc1)CC(=O)OC23CCC(C(C2)C(C4C3O4)NCC(C)C)OC(=O)CC(C)C

Canonical_SMILES CC(CN[C@@H]1[C@H]2C[C@@]([C@@H]3[C@H]1O3)(CC[C@H]2OC(=O)CC(C)C)OC(=O)Cc1ccccc1)C

InChI 1/C26H37NO5/c1-16(2)12-21(28)30-20-10-11-26(32-22(29)13-18-8-6-5-7-9-18)14-19(20)23(24-25(26)31-24)27-15-17(3)4/h5-9,16-17,19-20,23-25,27H,10-15H2,1-4H3

InChI_3D 1S/C26H37NO5/c1-16(2)12-21(28)30-20-10-11-26(32-22(29)13-18-8-6-5-7-9-18)14-19(20)23(24-25(26)31-24)27-15-17(3)4/h5-9,16-17,19-20,23-25,27H,10-15H2,1-4H3/t19-,20+,23+,24-,25-,26+/m0/s1

AuxInfo 1/0/N:18,19,20,21,1,2,3,4,5,9,10,23,22,11,24,25,26,6,12,16,8,7,13,14,15,17,27,29,28,31,30,32/E:(1,2)(3,4)(6,7)(8,9)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;s11;s12;s13;s14;s9s12;s10s11s15;;;;;s6s7;s8;;s18s19s23;s20s21s24;s13s24;d7;d8;s14s15;s8s16;s7s17;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:-2.3875,-6.3725,0;-1.5192,-5.8763,0;-3.2542,-5.8736,0;-1.5177,-4.8711,0;-3.2527,-4.8684,0;-2.3844,-4.3621,0;-2.3813,-2.3621,0;.0884,2.5089,0;;-.5131,-.8789,0;-1.0182,.0077,0;-1.5233,.8941,0;-2.5439,.8941,0;-3.049,.0127,0;-2.5334,-.8761,0;-.5131,.8846,0;-1.513,-.8634,0;.7379,4.6485,0;-.416,5.4661,0;-4.8203,3.0272,0;-4.0116,4.1874,0;-2.3828,-3.3621,0;-.0797,3.4946,0;-3.6601,2.2185,0;-.2479,4.4804,0;-3.8358,3.203,0;-3.4843,1.2341,0;-3.2466,-1.8608,0;1.0262,2.1616,0;-3.5608,-.8783,0;-.6812,1.8704,0;-1.5145,-1.8634,0;-2.3882,-6.8725,0;-1.0869,-6.1276,0;-3.6872,-6.1236,0;-1.0835,-4.623,0;-3.686,-4.6191,0;.3831,.3213,0;.3822,-.3224,0;-.0447,-1.0538,0;-.6058,-1.3702,0;-.6347,.3285,0;-.6343,-.3126,0;-1.5209,1.3941,0;-2.4576,1.3866,0;-3.4827,.2615,0;-2.2865,-.4413,0;-.0429,1.0548,0;.822,4.1556,0;.6538,5.1414,0;1.2308,4.7326,0;.0769,5.5502,0;-.9089,5.3821,0;-.5001,5.959,0;-4.7324,2.535,0;-4.9082,3.5194,0;-5.3125,2.9393,0;-4.5038,4.0995,0;-3.5194,4.2753,0;-4.0995,4.6796,0;-1.8828,-3.3628,0;-2.8828,-3.3613,0;.4131,3.5787,0;-.5726,3.4106,0;-4.1523,2.1307,0;-3.1679,2.3064,0;-.7407,4.3963,0;-3.3436,3.2908,0;-3.8667,.9119,0;

Duplicates CHEMBL5198931_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198931_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198931_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198931_p0.sdf

Formula	C₂₆H₃₇NO₅
MW	443.58
InChIKey	OPJVYPNEPJZFMI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.0552
PSA	77.16
MR	122.894
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.81245
PM7_Total_Energy_ev	-5356.0069
PM7_Electronic_Energy_ev	-51354.27392
PM7_Dipole_Debye	3.0715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	457.16
PM7_COSMO_Volue_cubic_ang	574.5
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	9.246
PM7_Global_Hardness_ev	4.623
PM7_Global_Softness_ev	0.2163097555699762
PM7_Chemical_Potential_ev	-4.494
PM7_Electronigativity_ev	4.494
PM7_Back_Donation_Energy_ev	-1.15575
PM7_Electrophilicity_ev	2.18429980532122
OPENEYE_Name	[(1~{R},2~{S},4~{S},5~{R},6~{R},7~{R})-5-(isobutylamino)-1-(2-phenylacetyl)oxy-3-oxatricyclo[4.3.1.0^{2,4}]decan-7-yl] 3-methylbutanoate
SMILES	c1ccc(cc1)CC(=O)OC23CCC(C(C2)C(C4C3O4)NCC(C)C)OC(=O)CC(C)C
Canonical_SMILES	CC(CN[C@@H]1[C@H]2C[C@@]([C@@H]3[C@H]1O3)(CC[C@H]2OC(=O)CC(C)C)OC(=O)Cc1ccccc1)C
InChI	1/C26H37NO5/c1-16(2)12-21(28)30-20-10-11-26(32-22(29)13-18-8-6-5-7-9-18)14-19(20)23(24-25(26)31-24)27-15-17(3)4/h5-9,16-17,19-20,23-25,27H,10-15H2,1-4H3
InChI_3D	1S/C26H37NO5/c1-16(2)12-21(28)30-20-10-11-26(32-22(29)13-18-8-6-5-7-9-18)14-19(20)23(24-25(26)31-24)27-15-17(3)4/h5-9,16-17,19-20,23-25,27H,10-15H2,1-4H3/t19-,20+,23+,24-,25-,26+/m0/s1
AuxInfo	1/0/N:18,19,20,21,1,2,3,4,5,9,10,23,22,11,24,25,26,6,12,16,8,7,13,14,15,17,27,29,28,31,30,32/E:(1,2)(3,4)(6,7)(8,9)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;s11;s12;s13;s14;s9s12;s10s11s15;;;;;s6s7;s8;;s18s19s23;s20s21s24;s13s24;d7;d8;s14s15;s8s16;s7s17;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:-2.3875,-6.3725,0;-1.5192,-5.8763,0;-3.2542,-5.8736,0;-1.5177,-4.8711,0;-3.2527,-4.8684,0;-2.3844,-4.3621,0;-2.3813,-2.3621,0;.0884,2.5089,0;;-.5131,-.8789,0;-1.0182,.0077,0;-1.5233,.8941,0;-2.5439,.8941,0;-3.049,.0127,0;-2.5334,-.8761,0;-.5131,.8846,0;-1.513,-.8634,0;.7379,4.6485,0;-.416,5.4661,0;-4.8203,3.0272,0;-4.0116,4.1874,0;-2.3828,-3.3621,0;-.0797,3.4946,0;-3.6601,2.2185,0;-.2479,4.4804,0;-3.8358,3.203,0;-3.4843,1.2341,0;-3.2466,-1.8608,0;1.0262,2.1616,0;-3.5608,-.8783,0;-.6812,1.8704,0;-1.5145,-1.8634,0;-2.3882,-6.8725,0;-1.0869,-6.1276,0;-3.6872,-6.1236,0;-1.0835,-4.623,0;-3.686,-4.6191,0;.3831,.3213,0;.3822,-.3224,0;-.0447,-1.0538,0;-.6058,-1.3702,0;-.6347,.3285,0;-.6343,-.3126,0;-1.5209,1.3941,0;-2.4576,1.3866,0;-3.4827,.2615,0;-2.2865,-.4413,0;-.0429,1.0548,0;.822,4.1556,0;.6538,5.1414,0;1.2308,4.7326,0;.0769,5.5502,0;-.9089,5.3821,0;-.5001,5.959,0;-4.7324,2.535,0;-4.9082,3.5194,0;-5.3125,2.9393,0;-4.5038,4.0995,0;-3.5194,4.2753,0;-4.0995,4.6796,0;-1.8828,-3.3628,0;-2.8828,-3.3613,0;.4131,3.5787,0;-.5726,3.4106,0;-4.1523,2.1307,0;-3.1679,2.3064,0;-.7407,4.3963,0;-3.3436,3.2908,0;-3.8667,.9119,0;
Duplicates	CHEMBL5198931_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198931_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198931_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198931_p0.sdf