CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191379_p7 (2533696)

Formula C₂₆H₃₈NO₅

MW 444.59

InChIKey WEZMOFXVIPHNJB-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 -70.68481

PM7_Total_Energy_ev -5363.46011

PM7_Electronic_Energy_ev -52780.61746

PM7_Dipole_Debye 6.96837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.469

PM7_LUMO_Energy_ev -3.118

PM7_COSMO_Area_square_ang 441.22

PM7_COSMO_Volue_cubic_ang 569.63

PM7_Electron_Affinity_ev 3.118

PM7_Ionization_Energy_ev 12.469

PM7_Energy_Gap_ev 9.351

PM7_Global_Hardness_ev 4.6755

PM7_Global_Softness_ev 0.21388086835632553

PM7_Chemical_Potential_ev -7.7935

PM7_Electronigativity_ev 7.7935

PM7_Back_Donation_Energy_ev -1.168875

PM7_Electrophilicity_ev 6.495416773607101

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

SMILES c1ccc(cc1)CC(=O)OC2CCC3(CC2C(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)Cc1ccccc1)OC(=O)CC(C)C)C

InChI 1/C26H37NO5/c1-16(2)12-22(29)32-26-11-10-20(30-21(28)13-18-8-6-5-7-9-18)19(14-26)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)12-22(29)32-26-11-10-20(30-21(28)13-18-8-6-5-7-9-18)19(14-26)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:18,19,20,21,1,2,3,4,5,9,10,23,22,11,24,25,26,6,12,16,7,8,13,14,15,17,27,28,29,31,30,32/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;s7s16;s8s17;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:-.712,7.2015,0;-1.4835,6.5652,0;.2268,6.8569,0;-1.3145,5.5743,0;.3958,5.866,0;-.374,5.2197,0;-.0377,3.2482,0;-.6504,-3.1147,0;;-.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;.3465,-5.1162,0;-.655,-6.1147,0;-5.7052,.9737,0;-6.3056,2.2541,0;-.2058,4.2339,0;-.6519,-4.1147,0;-4.4247,1.5741,0;-.6535,-5.1147,0;-5.3652,1.9141,0;-3.4843,1.2341,0;.9001,2.9009,0;.2164,-2.616,0;-3.5608,-.8783,0;-.8073,2.6097,0;-1.5157,-2.6134,0;-.796,7.6944,0;-1.9521,6.7395,0;.6112,7.1767,0;-1.7002,5.2562,0;.8652,5.6938,0;.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;.3458,-5.6162,0;.3473,-4.6162,0;.8465,-5.117,0;-.155,-6.1155,0;-1.155,-6.114,0;-.6558,-6.6147,0;-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;-.6987,4.1499,0;.287,4.318,0;-1.1519,-4.114,0;-.1519,-4.1155,0;-4.2547,2.0443,0;-4.5948,1.1039,0;-1.1535,-5.114,0;-5.1952,2.3843,0;-3.6543,.7639,0;-3.3143,1.7043,0;

Duplicates CHEMBL5191379_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191379_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191379_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191379_p7.sdf

Formula	C₂₆H₃₈NO₅
MW	444.59
InChIKey	WEZMOFXVIPHNJB-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	-70.68481
PM7_Total_Energy_ev	-5363.46011
PM7_Electronic_Energy_ev	-52780.61746
PM7_Dipole_Debye	6.96837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.469
PM7_LUMO_Energy_ev	-3.118
PM7_COSMO_Area_square_ang	441.22
PM7_COSMO_Volue_cubic_ang	569.63
PM7_Electron_Affinity_ev	3.118
PM7_Ionization_Energy_ev	12.469
PM7_Energy_Gap_ev	9.351
PM7_Global_Hardness_ev	4.6755
PM7_Global_Softness_ev	0.21388086835632553
PM7_Chemical_Potential_ev	-7.7935
PM7_Electronigativity_ev	7.7935
PM7_Back_Donation_Energy_ev	-1.168875
PM7_Electrophilicity_ev	6.495416773607101
OPENEYE_Name	isobutyl-[(1~{R},2~{S},4~{S},5~{R},6~{R},7~{R})-1-(3-methylbutanoyloxy)-7-(2-phenylacetyl)oxy-3-oxatricyclo[4.3.1.0^{2,4}]decan-5-yl]ammonium
SMILES	c1ccc(cc1)CC(=O)OC2CCC3(CC2C(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)Cc1ccccc1)OC(=O)CC(C)C)C
InChI	1/C26H37NO5/c1-16(2)12-22(29)32-26-11-10-20(30-21(28)13-18-8-6-5-7-9-18)19(14-26)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)12-22(29)32-26-11-10-20(30-21(28)13-18-8-6-5-7-9-18)19(14-26)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:18,19,20,21,1,2,3,4,5,9,10,23,22,11,24,25,26,6,12,16,7,8,13,14,15,17,27,28,29,31,30,32/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;s7s16;s8s17;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:-.712,7.2015,0;-1.4835,6.5652,0;.2268,6.8569,0;-1.3145,5.5743,0;.3958,5.866,0;-.374,5.2197,0;-.0377,3.2482,0;-.6504,-3.1147,0;;-.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;.3465,-5.1162,0;-.655,-6.1147,0;-5.7052,.9737,0;-6.3056,2.2541,0;-.2058,4.2339,0;-.6519,-4.1147,0;-4.4247,1.5741,0;-.6535,-5.1147,0;-5.3652,1.9141,0;-3.4843,1.2341,0;.9001,2.9009,0;.2164,-2.616,0;-3.5608,-.8783,0;-.8073,2.6097,0;-1.5157,-2.6134,0;-.796,7.6944,0;-1.9521,6.7395,0;.6112,7.1767,0;-1.7002,5.2562,0;.8652,5.6938,0;.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;.3458,-5.6162,0;.3473,-4.6162,0;.8465,-5.117,0;-.155,-6.1155,0;-1.155,-6.114,0;-.6558,-6.6147,0;-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;-.6987,4.1499,0;.287,4.318,0;-1.1519,-4.114,0;-.1519,-4.1155,0;-4.2547,2.0443,0;-4.5948,1.1039,0;-1.1535,-5.114,0;-5.1952,2.3843,0;-3.6543,.7639,0;-3.3143,1.7043,0;
Duplicates	CHEMBL5191379_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191379_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191379_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191379_p7.sdf