CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31086_p0 (9114)

Formula C₁₈H₂₁NO₅

MW 331.37

InChIKey GLXYETATWBSVGO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 1.2428

PSA 79.23

MR 90.5938

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.38097

PM7_Total_Energy_ev -4156.27864

PM7_Electronic_Energy_ev -32395.34208

PM7_Dipole_Debye 2.13414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev 0.145

PM7_COSMO_Area_square_ang 333.89

PM7_COSMO_Volue_cubic_ang 382.35

PM7_Electron_Affinity_ev -0.145

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -4.1275

PM7_Electronigativity_ev 4.1275

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 1.9937105032182563

OPENEYE_Name [(1~{S},9~{R},14~{S},15~{S},16~{S})-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2,4,6,12-tetraen-14-yl] acetate

SMILES c1c2c(cc(c1OC)O)C3C4C(=CC(C3O)OC(=O)C)CCN4C2

Canonical_SMILES COc1cc2CN3CCC4=C[C@@H]([C@H]([C@@H](c2cc1O)[C@H]34)O)OC(=O)C

InChI 1/C18H21NO5/c1-9(20)24-15-5-10-3-4-19-8-11-6-14(23-2)13(21)7-12(11)16(17(10)19)18(15)22/h5-7,15-18,21-22H,3-4,8H2,1-2H3

InChI_3D 1S/C18H21NO5/c1-9(20)24-15-5-10-3-4-19-8-11-6-14(23-2)13(21)7-12(11)16(17(10)19)18(15)22/h5-7,15-18,21-22H,3-4,8H2,1-2H3/t15-,16-,17+,18+/m0/s1

AuxInfo 1/0/N:17,18,11,12,7,1,2,10,9,8,3,4,5,6,14,13,15,16,19,20,21,22,23,24/rA:45cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;d7;;s3;s8;s11;s4;s7;s8s13;s13s14;s9;;s10s12s15;d9;s5;s16;s6s18;s9s14;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:.8866,-.5084,0;.8866,1.5462,0;1.7746,0,0;1.7733,1.0273,0;0,1.0273,0;;4.4538,2.5485,0;4.4381,1.5218,0;2.8191,5.3642,0;2.66,-.5097,0;5.3118,1.0353,0;5.3194,.0131,0;2.6635,1.5469,0;3.5704,3.0733,0;3.5469,1.022,0;2.6713,2.5714,0;2.1869,6.139,0;-.8638,-1.5013,0;3.5546,-.0001,0;3.8062,5.5242,0;-.8675,1.5247,0;1.6848,2.4075,0;-.8653,-.5013,0;2.4641,4.4293,0;.8864,-1.0084,0;.8866,2.0462,0;4.8902,2.7925,0;2.9801,-.8938,0;2.3382,-.8924,0;5.4768,1.5073,0;5.8051,.9535,0;5.8194,.0168,0;5.3231,-.4869,0;2.6616,1.0469,0;3.8968,3.4521,0;3.5532,1.522,0;2.506,3.0433,0;1.7995,5.8229,0;2.5743,6.4551,0;1.8708,6.5264,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.2998,1.2735,0;1.3672,2.7937,0;

Duplicates ChEBI31086_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31086_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31086_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31086_p0.sdf

Formula	C₁₈H₂₁NO₅
MW	331.37
InChIKey	GLXYETATWBSVGO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	1.2428
PSA	79.23
MR	90.5938
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.38097
PM7_Total_Energy_ev	-4156.27864
PM7_Electronic_Energy_ev	-32395.34208
PM7_Dipole_Debye	2.13414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	0.145
PM7_COSMO_Area_square_ang	333.89
PM7_COSMO_Volue_cubic_ang	382.35
PM7_Electron_Affinity_ev	-0.145
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-4.1275
PM7_Electronigativity_ev	4.1275
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	1.9937105032182563
OPENEYE_Name	[(1~{S},9~{R},14~{S},15~{S},16~{S})-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2,4,6,12-tetraen-14-yl] acetate
SMILES	c1c2c(cc(c1OC)O)C3C4C(=CC(C3O)OC(=O)C)CCN4C2
Canonical_SMILES	COc1cc2CN3CCC4=C[C@@H]([C@H]([C@@H](c2cc1O)[C@H]34)O)OC(=O)C
InChI	1/C18H21NO5/c1-9(20)24-15-5-10-3-4-19-8-11-6-14(23-2)13(21)7-12(11)16(17(10)19)18(15)22/h5-7,15-18,21-22H,3-4,8H2,1-2H3
InChI_3D	1S/C18H21NO5/c1-9(20)24-15-5-10-3-4-19-8-11-6-14(23-2)13(21)7-12(11)16(17(10)19)18(15)22/h5-7,15-18,21-22H,3-4,8H2,1-2H3/t15-,16-,17+,18+/m0/s1
AuxInfo	1/0/N:17,18,11,12,7,1,2,10,9,8,3,4,5,6,14,13,15,16,19,20,21,22,23,24/rA:45cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;d7;;s3;s8;s11;s4;s7;s8s13;s13s14;s9;;s10s12s15;d9;s5;s16;s6s18;s9s14;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:.8866,-.5084,0;.8866,1.5462,0;1.7746,0,0;1.7733,1.0273,0;0,1.0273,0;;4.4538,2.5485,0;4.4381,1.5218,0;2.8191,5.3642,0;2.66,-.5097,0;5.3118,1.0353,0;5.3194,.0131,0;2.6635,1.5469,0;3.5704,3.0733,0;3.5469,1.022,0;2.6713,2.5714,0;2.1869,6.139,0;-.8638,-1.5013,0;3.5546,-.0001,0;3.8062,5.5242,0;-.8675,1.5247,0;1.6848,2.4075,0;-.8653,-.5013,0;2.4641,4.4293,0;.8864,-1.0084,0;.8866,2.0462,0;4.8902,2.7925,0;2.9801,-.8938,0;2.3382,-.8924,0;5.4768,1.5073,0;5.8051,.9535,0;5.8194,.0168,0;5.3231,-.4869,0;2.6616,1.0469,0;3.8968,3.4521,0;3.5532,1.522,0;2.506,3.0433,0;1.7995,5.8229,0;2.5743,6.4551,0;1.8708,6.5264,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.2998,1.2735,0;1.3672,2.7937,0;
Duplicates	ChEBI31086_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31086_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31086_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31086_p0.sdf