CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3418_p0 (1241)

Formula C₁₇H₂₁NO₄

MW 303.36

InChIKey TZJUAPRPYXCUDU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP 0.9196

PSA 73.16

MR 85.6636

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.69311

PM7_Total_Energy_ev -3737.76944

PM7_Electronic_Energy_ev -28478.71086

PM7_Dipole_Debye 1.97627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev 0.128

PM7_COSMO_Area_square_ang 307.97

PM7_COSMO_Volue_cubic_ang 353.52

PM7_Electron_Affinity_ev -0.128

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 8.54

PM7_Global_Hardness_ev 4.27

PM7_Global_Softness_ev 0.234192037470726

PM7_Chemical_Potential_ev -4.142

PM7_Electronigativity_ev 4.142

PM7_Back_Donation_Energy_ev -1.0675

PM7_Electrophilicity_ev 2.0089185011709603

OPENEYE_Name (1~{S},9~{R},14~{R},15~{S},16~{S})-14-(hydroxymethyl)-5-methoxy-9-azatetracyclo[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)CCN4C2

Canonical_SMILES OC[C@H]1C=C2CCN3[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

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/t11-,15+,16-,17-/m1/s1

AuxInfo 1/0/N:16,10,11,7,1,2,9,17,8,3,13,4,5,6,12,14,15,18,21,19,20,22/rA:43cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI3418_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3418_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3418_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3418_p0.sdf

Formula	C₁₇H₂₁NO₄
MW	303.36
InChIKey	TZJUAPRPYXCUDU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	0.9196
PSA	73.16
MR	85.6636
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.69311
PM7_Total_Energy_ev	-3737.76944
PM7_Electronic_Energy_ev	-28478.71086
PM7_Dipole_Debye	1.97627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	0.128
PM7_COSMO_Area_square_ang	307.97
PM7_COSMO_Volue_cubic_ang	353.52
PM7_Electron_Affinity_ev	-0.128
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	8.54
PM7_Global_Hardness_ev	4.27
PM7_Global_Softness_ev	0.234192037470726
PM7_Chemical_Potential_ev	-4.142
PM7_Electronigativity_ev	4.142
PM7_Back_Donation_Energy_ev	-1.0675
PM7_Electrophilicity_ev	2.0089185011709603
OPENEYE_Name	(1~{S},9~{R},14~{R},15~{S},16~{S})-14-(hydroxymethyl)-5-methoxy-9-azatetracyclo[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)CCN4C2
Canonical_SMILES	OC[C@H]1C=C2CCN3[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
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/t11-,15+,16-,17-/m1/s1
AuxInfo	1/0/N:16,10,11,7,1,2,9,17,8,3,13,4,5,6,12,14,15,18,21,19,20,22/rA:43cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI3418_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3418_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3418_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3418_p0.sdf