CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31086_p7 (9115)

Formula C₁₈H₂₂NO₅

MW 332.38

InChIKey GLXYETATWBSVGO-SIWYJJIONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 1.457

PSA 80.43

MR 91.5565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.90794

PM7_Total_Energy_ev -4163.71843

PM7_Electronic_Energy_ev -32894.79321

PM7_Dipole_Debye 8.74195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.516

PM7_LUMO_Energy_ev -3.564

PM7_COSMO_Area_square_ang 334.43

PM7_COSMO_Volue_cubic_ang 385.17

PM7_Electron_Affinity_ev 3.564

PM7_Ionization_Energy_ev 11.516

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -7.54

PM7_Electronigativity_ev 7.54

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 7.149346076458753

OPENEYE_Name [(1~{S},9~{R},14~{S},15~{S},16~{S})-4,15-dihydroxy-5-methoxy-9-azoniatetracyclo[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)CC[NH+]4C2

Canonical_SMILES COc1cc2C[N@H+]3CCC4=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/p+1/fC18H22NO5/h19H/q+1

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/p+1/t15-,16-,17+,18+/m0/s1

AuxInfo 1/1/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/F:m/rA:46cCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;3.1214,.2495,0;

Duplicates ChEBI31086_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31086_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31086_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31086_p7.sdf

Formula	C₁₈H₂₂NO₅
MW	332.38
InChIKey	GLXYETATWBSVGO-SIWYJJIONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	1.457
PSA	80.43
MR	91.5565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.90794
PM7_Total_Energy_ev	-4163.71843
PM7_Electronic_Energy_ev	-32894.79321
PM7_Dipole_Debye	8.74195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.516
PM7_LUMO_Energy_ev	-3.564
PM7_COSMO_Area_square_ang	334.43
PM7_COSMO_Volue_cubic_ang	385.17
PM7_Electron_Affinity_ev	3.564
PM7_Ionization_Energy_ev	11.516
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-7.54
PM7_Electronigativity_ev	7.54
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	7.149346076458753
OPENEYE_Name	[(1~{S},9~{R},14~{S},15~{S},16~{S})-4,15-dihydroxy-5-methoxy-9-azoniatetracyclo[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)CC[NH+]4C2
Canonical_SMILES	COc1cc2C[N@H+]3CCC4=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/p+1/fC18H22NO5/h19H/q+1
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/p+1/t15-,16-,17+,18+/m0/s1
AuxInfo	1/1/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/F:m/rA:46cCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;3.1214,.2495,0;
Duplicates	ChEBI31086_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31086_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31086_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31086_p7.sdf