CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190887 (2533147)

Formula C₂₀H₂₇NO₅

MW 361.44

InChIKey GQGZKNZNDNWLML-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 2.2897

PSA 79.87

MR 96.4486

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.90551

PM7_Total_Energy_ev -4482.9032

PM7_Electronic_Energy_ev -40481.82119

PM7_Dipole_Debye 10.7834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.479

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 334.7

PM7_COSMO_Volue_cubic_ang 433.36

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 7.479

PM7_Energy_Gap_ev 6.037

PM7_Global_Hardness_ev 3.0185

PM7_Global_Softness_ev 0.3312903760145768

PM7_Chemical_Potential_ev -4.4605

PM7_Electronigativity_ev 4.4605

PM7_Back_Donation_Energy_ev -0.754625

PM7_Electrophilicity_ev 3.295686640715587

OPENEYE_Name (2~{R},5~{R},7~{R},9~{R})-7-[(~{S})-hydroxy-[(1~{S})-1-methyl-2,3-dihydro-1~{H}-indolizin-4-ium-5-yl]methyl]-9-methyl-1,6-dioxaspiro[4.5]decane-2-carboxylate

SMILES c1cc2[n+](c(c1)C(C3CC(CC4(O3)CCC(O4)C(=O)[O-])C)O)CCC2C

Canonical_SMILES C[C@@H]1C[C@@H](O[C@]2(C1)CC[C@@H](O2)C(=O)O)[C@H](c1cccc2[n+]1CC[C@@H]2C)O

InChI 1/C20H27NO5/c1-12-10-17(26-20(11-12)8-6-16(25-20)19(23)24)18(22)15-5-3-4-14-13(2)7-9-21(14)15/h3-5,12-13,16-18,22H,6-11H2,1-2H3

InChI_3D 1S/C20H27NO5/c1-12-10-17(26-20(11-12)8-6-16(25-20)19(23)24)18(22)15-5-3-4-14-13(2)7-9-21(14)15/h3-5,12-13,16-18,22H,6-11H2,1-2H3/p+1/t12-,13+,16-,17-,18+,20+/m1/s1

AuxInfo 1/0/N:19,18,1,2,3,7,9,8,12,10,11,15,13,4,5,14,16,20,6,17,21,26,22,23,24,25/E:(23,24)/CRV:21+1,23-1/rA:53cCCCCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;;;;s9;s4s9;s6s7;s10s11;s10;s8s11;s13;s15;s5s16;d4s5s12;s6;d6;s14s17;s16s17;s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s26;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;.868,-1.5037,0;5.6969,-4.7144,0;4.1221,-5.824,0;3.2293,-6.2942,0;3.2858,-.5036,0;.5183,-5.948,0;2.1641,-6.5443,0;2.6938,-1.3184,0;2.6938,.311,0;3.9507,-4.8296,0;1.1706,-6.7205,0;.866,-5.0037,0;2.5061,-5.5903,0;2.2871,1.2246,0;-.3429,-7.5991,0;.867,-3.2537,0;1.736,-1.0071,0;6.2529,-5.5457,0;6.1389,-3.8174,0;2.9522,-4.6852,0;1.8595,-4.8275,0;-.133,-3.2531,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;4.3075,-6.2883,0;4.6032,-5.6881,0;2.845,-6.614,0;3.5072,-6.7098,0;3.6573,-.169,0;3.6574,-.8382,0;.0857,-5.6973,0;.1972,-6.3312,0;2.1652,-7.0443,0;2.6568,-6.6293,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.1268,.561,0;3.9702,-4.33,0;1.3424,-7.19,0;.3738,-4.9158,0;1.8304,1.0213,0;2.7439,1.4279,0;2.0838,1.6814,0;-.5939,-7.1667,0;-.0918,-8.0315,0;-.7753,-7.8501,0;1.367,-3.254,0;-.3832,-3.686,0;

Duplicates CHEMBL5190887

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190887.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190887.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190887.sdf

Formula	C₂₀H₂₇NO₅
MW	361.44
InChIKey	GQGZKNZNDNWLML-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	2.2897
PSA	79.87
MR	96.4486
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.90551
PM7_Total_Energy_ev	-4482.9032
PM7_Electronic_Energy_ev	-40481.82119
PM7_Dipole_Debye	10.7834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.479
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	334.7
PM7_COSMO_Volue_cubic_ang	433.36
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	7.479
PM7_Energy_Gap_ev	6.037
PM7_Global_Hardness_ev	3.0185
PM7_Global_Softness_ev	0.3312903760145768
PM7_Chemical_Potential_ev	-4.4605
PM7_Electronigativity_ev	4.4605
PM7_Back_Donation_Energy_ev	-0.754625
PM7_Electrophilicity_ev	3.295686640715587
OPENEYE_Name	(2~{R},5~{R},7~{R},9~{R})-7-[(~{S})-hydroxy-[(1~{S})-1-methyl-2,3-dihydro-1~{H}-indolizin-4-ium-5-yl]methyl]-9-methyl-1,6-dioxaspiro[4.5]decane-2-carboxylate
SMILES	c1cc2[n+](c(c1)C(C3CC(CC4(O3)CCC(O4)C(=O)[O-])C)O)CCC2C
Canonical_SMILES	C[C@@H]1C[C@@H](O[C@]2(C1)CC[C@@H](O2)C(=O)O)[C@H](c1cccc2[n+]1CC[C@@H]2C)O
InChI	1/C20H27NO5/c1-12-10-17(26-20(11-12)8-6-16(25-20)19(23)24)18(22)15-5-3-4-14-13(2)7-9-21(14)15/h3-5,12-13,16-18,22H,6-11H2,1-2H3
InChI_3D	1S/C20H27NO5/c1-12-10-17(26-20(11-12)8-6-16(25-20)19(23)24)18(22)15-5-3-4-14-13(2)7-9-21(14)15/h3-5,12-13,16-18,22H,6-11H2,1-2H3/p+1/t12-,13+,16-,17-,18+,20+/m1/s1
AuxInfo	1/0/N:19,18,1,2,3,7,9,8,12,10,11,15,13,4,5,14,16,20,6,17,21,26,22,23,24,25/E:(23,24)/CRV:21+1,23-1/rA:53cCCCCCCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;;;;s9;s4s9;s6s7;s10s11;s10;s8s11;s13;s15;s5s16;d4s5s12;s6;d6;s14s17;s16s17;s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s26;/rC:;.868,.5079,0;0,-1.0058,0;1.736,0,0;.868,-1.5037,0;5.6969,-4.7144,0;4.1221,-5.824,0;3.2293,-6.2942,0;3.2858,-.5036,0;.5183,-5.948,0;2.1641,-6.5443,0;2.6938,-1.3184,0;2.6938,.311,0;3.9507,-4.8296,0;1.1706,-6.7205,0;.866,-5.0037,0;2.5061,-5.5903,0;2.2871,1.2246,0;-.3429,-7.5991,0;.867,-3.2537,0;1.736,-1.0071,0;6.2529,-5.5457,0;6.1389,-3.8174,0;2.9522,-4.6852,0;1.8595,-4.8275,0;-.133,-3.2531,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;4.3075,-6.2883,0;4.6032,-5.6881,0;2.845,-6.614,0;3.5072,-6.7098,0;3.6573,-.169,0;3.6574,-.8382,0;.0857,-5.6973,0;.1972,-6.3312,0;2.1652,-7.0443,0;2.6568,-6.6293,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.1268,.561,0;3.9702,-4.33,0;1.3424,-7.19,0;.3738,-4.9158,0;1.8304,1.0213,0;2.7439,1.4279,0;2.0838,1.6814,0;-.5939,-7.1667,0;-.0918,-8.0315,0;-.7753,-7.8501,0;1.367,-3.254,0;-.3832,-3.686,0;
Duplicates	CHEMBL5190887
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190887.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190887.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190887.sdf