CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198931_p7 (2541884)

Formula C₂₆H₃₈NO₅

MW 444.59

InChIKey OPJVYPNEPJZFMI-IDOIKDPDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 2.6381

PSA 81.74

MR 124.151

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.93804

PM7_Total_Energy_ev -5363.27995

PM7_Electronic_Energy_ev -51972.70025

PM7_Dipole_Debye 14.75113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.287

PM7_LUMO_Energy_ev -3.389

PM7_COSMO_Area_square_ang 457.01

PM7_COSMO_Volue_cubic_ang 574.82

PM7_Electron_Affinity_ev 3.389

PM7_Ionization_Energy_ev 11.287

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -7.338

PM7_Electronigativity_ev 7.338

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 6.817706254748037

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

SMILES c1ccc(cc1)CC(=O)OC23CCC(C(C2)C(C4C3O4)[NH2+]CC(C)C)OC(=O)CC(C)C

Canonical_SMILES CC(C[NH2+][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/p+1/fC26H38NO5/h27H/q+1

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/p+1/t19-,20+,23+,24-,25-,26+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-1.3355,-5.2058,0;-1.8246,-4.3335,0;-.3356,-5.2242,0;-1.3085,-3.4709,0;.1804,-4.3616,0;-.3034,-3.4805,0;.7233,-1.7642,0;.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;-5.7052,.9737,0;-6.3056,2.2541,0;.2099,-2.6224,0;-.0797,3.4946,0;-4.4247,1.5741,0;-.2479,4.4804,0;-5.3652,1.9141,0;-3.4843,1.2341,0;1.7232,-1.7797,0;1.0262,2.1616,0;-3.5608,-.8783,0;-.6812,1.8704,0;.2368,-.8905,0;-1.5922,-5.6349,0;-2.3245,-4.3265,0;-.093,-5.6614,0;-1.5531,-3.0348,0;.6803,-4.3708,0;.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;-2.5298,-1.3761,0;-.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;-5.235,.8037,0;-6.1754,1.1437,0;-5.8752,.5035,0;-6.4756,1.7839,0;-6.1356,2.7243,0;-6.7758,2.4241,0;-.2191,-2.3657,0;.639,-2.879,0;.4131,3.5787,0;-.5726,3.4106,0;-4.2547,2.0443,0;-4.5948,1.1039,0;-.7407,4.3963,0;-5.1952,2.3843,0;-3.6543,.7639,0;-3.3143,1.7043,0;

Duplicates CHEMBL5198931_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198931_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198931_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198931_p7.sdf

Formula	C₂₆H₃₈NO₅
MW	444.59
InChIKey	OPJVYPNEPJZFMI-IDOIKDPDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	2.6381
PSA	81.74
MR	124.151
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.93804
PM7_Total_Energy_ev	-5363.27995
PM7_Electronic_Energy_ev	-51972.70025
PM7_Dipole_Debye	14.75113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.287
PM7_LUMO_Energy_ev	-3.389
PM7_COSMO_Area_square_ang	457.01
PM7_COSMO_Volue_cubic_ang	574.82
PM7_Electron_Affinity_ev	3.389
PM7_Ionization_Energy_ev	11.287
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-7.338
PM7_Electronigativity_ev	7.338
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	6.817706254748037
OPENEYE_Name	isobutyl-[(1~{R},2~{S},4~{S},5~{R},6~{R},7~{R})-7-(3-methylbutanoyloxy)-1-(2-phenylacetyl)oxy-3-oxatricyclo[4.3.1.0^{2,4}]decan-5-yl]ammonium
SMILES	c1ccc(cc1)CC(=O)OC23CCC(C(C2)C(C4C3O4)[NH2+]CC(C)C)OC(=O)CC(C)C
Canonical_SMILES	CC(C[NH2+][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/p+1/fC26H38NO5/h27H/q+1
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/p+1/t19-,20+,23+,24-,25-,26+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-1.3355,-5.2058,0;-1.8246,-4.3335,0;-.3356,-5.2242,0;-1.3085,-3.4709,0;.1804,-4.3616,0;-.3034,-3.4805,0;.7233,-1.7642,0;.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;-5.7052,.9737,0;-6.3056,2.2541,0;.2099,-2.6224,0;-.0797,3.4946,0;-4.4247,1.5741,0;-.2479,4.4804,0;-5.3652,1.9141,0;-3.4843,1.2341,0;1.7232,-1.7797,0;1.0262,2.1616,0;-3.5608,-.8783,0;-.6812,1.8704,0;.2368,-.8905,0;-1.5922,-5.6349,0;-2.3245,-4.3265,0;-.093,-5.6614,0;-1.5531,-3.0348,0;.6803,-4.3708,0;.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;-2.5298,-1.3761,0;-.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;-5.235,.8037,0;-6.1754,1.1437,0;-5.8752,.5035,0;-6.4756,1.7839,0;-6.1356,2.7243,0;-6.7758,2.4241,0;-.2191,-2.3657,0;.639,-2.879,0;.4131,3.5787,0;-.5726,3.4106,0;-4.2547,2.0443,0;-4.5948,1.1039,0;-.7407,4.3963,0;-5.1952,2.3843,0;-3.6543,.7639,0;-3.3143,1.7043,0;
Duplicates	CHEMBL5198931_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198931_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198931_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198931_p7.sdf