CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3418_p7 (1242)

Formula C₁₇H₂₂NO₄

MW 304.37

InChIKey TZJUAPRPYXCUDU-SKKFEPNJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP 1.1338

PSA 74.36

MR 86.6263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.94593

PM7_Total_Energy_ev -3745.28989

PM7_Electronic_Energy_ev -28921.04809

PM7_Dipole_Debye 5.76715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.549

PM7_LUMO_Energy_ev -3.414

PM7_COSMO_Area_square_ang 310.07

PM7_COSMO_Volue_cubic_ang 356.91

PM7_Electron_Affinity_ev 3.414

PM7_Ionization_Energy_ev 11.549

PM7_Energy_Gap_ev 8.135

PM7_Global_Hardness_ev 4.0675

PM7_Global_Softness_ev 0.24585125998770743

PM7_Chemical_Potential_ev -7.4815

PM7_Electronigativity_ev 7.4815

PM7_Back_Donation_Energy_ev -1.016875

PM7_Electrophilicity_ev 6.880496896127843

OPENEYE_Name (1~{S},9~{R},14~{R},15~{S},16~{S})-14-(hydroxymethyl)-5-methoxy-9-azoniatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2,4,6,12-tetraene-4,15-diol

SMILES c1c2c(cc(c1OC)O)C3C4C(=CC(C3O)CO)CC[NH+]4C2

Canonical_SMILES OC[C@H]1C=C2CC[N@H+]3[C@H]2[C@@H]([C@@H]1O)c1cc(O)c(cc1C3)OC

InChI 1/C17H21NO4/c1-22-14-5-10-7-18-3-2-9-4-11(8-19)17(21)15(16(9)18)12(10)6-13(14)20/h4-6,11,15-17,19-21H,2-3,7-8H2,1H3/p+1/fC17H22NO4/h18H/q+1

InChI_3D 1S/C17H21NO4/c1-22-14-5-10-7-18-3-2-9-4-11(8-19)17(21)15(16(9)18)12(10)6-13(14)20/h4-6,11,15-17,19-21H,2-3,7-8H2,1H3/p+1/t11-,15+,16-,17-/m1/s1

AuxInfo 1/1/N:16,10,11,7,1,2,9,17,8,3,13,4,5,6,12,14,15,18,21,19,20,22/F:m/rA:44cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;d7;s3;s8;s10;s4;s7;s8s12;s12s13;;s13;s9s11s14;s5;s15;s17;s6s16;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s19;s20;s21;s18;/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;2.66,-.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;-.8638,-1.5013,0;4.7128,4.399,0;3.5546,-.0001,0;-.8675,1.5247,0;2.0928,4.223,0;5.3655,5.1566,0;-.8653,-.5013,0;.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;3.2543,3.4607,0;3.5532,1.522,0;2.1781,2.4895,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;4.334,4.7254,0;5.0915,4.0726,0;-1.2998,1.2735,0;1.6015,4.3158,0;5.2007,5.6286,0;3.1214,.2495,0;

Duplicates ChEBI3418_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3418_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3418_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3418_p7.sdf

Formula	C₁₇H₂₂NO₄
MW	304.37
InChIKey	TZJUAPRPYXCUDU-SKKFEPNJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	1.1338
PSA	74.36
MR	86.6263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.94593
PM7_Total_Energy_ev	-3745.28989
PM7_Electronic_Energy_ev	-28921.04809
PM7_Dipole_Debye	5.76715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.549
PM7_LUMO_Energy_ev	-3.414
PM7_COSMO_Area_square_ang	310.07
PM7_COSMO_Volue_cubic_ang	356.91
PM7_Electron_Affinity_ev	3.414
PM7_Ionization_Energy_ev	11.549
PM7_Energy_Gap_ev	8.135
PM7_Global_Hardness_ev	4.0675
PM7_Global_Softness_ev	0.24585125998770743
PM7_Chemical_Potential_ev	-7.4815
PM7_Electronigativity_ev	7.4815
PM7_Back_Donation_Energy_ev	-1.016875
PM7_Electrophilicity_ev	6.880496896127843
OPENEYE_Name	(1~{S},9~{R},14~{R},15~{S},16~{S})-14-(hydroxymethyl)-5-methoxy-9-azoniatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2,4,6,12-tetraene-4,15-diol
SMILES	c1c2c(cc(c1OC)O)C3C4C(=CC(C3O)CO)CC[NH+]4C2
Canonical_SMILES	OC[C@H]1C=C2CC[N@H+]3[C@H]2[C@@H]([C@@H]1O)c1cc(O)c(cc1C3)OC
InChI	1/C17H21NO4/c1-22-14-5-10-7-18-3-2-9-4-11(8-19)17(21)15(16(9)18)12(10)6-13(14)20/h4-6,11,15-17,19-21H,2-3,7-8H2,1H3/p+1/fC17H22NO4/h18H/q+1
InChI_3D	1S/C17H21NO4/c1-22-14-5-10-7-18-3-2-9-4-11(8-19)17(21)15(16(9)18)12(10)6-13(14)20/h4-6,11,15-17,19-21H,2-3,7-8H2,1H3/p+1/t11-,15+,16-,17-/m1/s1
AuxInfo	1/1/N:16,10,11,7,1,2,9,17,8,3,13,4,5,6,12,14,15,18,21,19,20,22/F:m/rA:44cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;d7;s3;s8;s10;s4;s7;s8s12;s12s13;;s13;s9s11s14;s5;s15;s17;s6s16;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s19;s20;s21;s18;/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;2.66,-.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;-.8638,-1.5013,0;4.7128,4.399,0;3.5546,-.0001,0;-.8675,1.5247,0;2.0928,4.223,0;5.3655,5.1566,0;-.8653,-.5013,0;.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;3.2543,3.4607,0;3.5532,1.522,0;2.1781,2.4895,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;4.334,4.7254,0;5.0915,4.0726,0;-1.2998,1.2735,0;1.6015,4.3158,0;5.2007,5.6286,0;3.1214,.2495,0;
Duplicates	ChEBI3418_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3418_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3418_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3418_p7.sdf