CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188970 (103248)

Formula C₂₀H₁₇NO₅

MW 351.36

InChIKey ZYKCETVKVRJFGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.4806

PSA 66.88

MR 96.5795

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.77916

PM7_Total_Energy_ev -4346.04865

PM7_Electronic_Energy_ev -34024.87222

PM7_Dipole_Debye 5.66892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -1.841

PM7_COSMO_Area_square_ang 341.81

PM7_COSMO_Volue_cubic_ang 396.84

PM7_Electron_Affinity_ev 1.841

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 7.104

PM7_Global_Hardness_ev 3.552

PM7_Global_Softness_ev 0.28153153153153154

PM7_Chemical_Potential_ev -5.393

PM7_Electronigativity_ev 5.393

PM7_Back_Donation_Energy_ev -0.888

PM7_Electrophilicity_ev 4.09409473536036

OPENEYE_Name 4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one

SMILES c1cnc2c3c1cc(c(c3-c4cc(c(cc4C2=O)OC)OC)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)C(=O)c1c3c2c(OC)c(OC)cc3ccn1

InChI 1/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3

InChI_3D 1S/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3

AuxInfo 1/0/N:18,19,17,20,1,5,2,3,4,6,8,10,12,13,11,7,9,15,16,14,21,22,24,25,23,26/rA:43nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1;s1d2;s6;d3;d7s8;d4s8;s2;s3;s4d12;s9d11;s7;s10s15;;;;;s5d15;d16;s11s17;s12s18;s13s19;s14s20;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:5.2458,1.0402,0;4.3484,2.5419,0;.8727,1.5179,0;.8749,-.5054,0;5.2552,.0208,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;3.473,3.0368,0;.0014,1.0126,0;;2.604,2.5267,0;3.4985,.0102,0;2.6248,-.4979,0;4.3268,4.5438,0;-.865,2.5124,0;-.8672,-1.4993,0;1.7222,4.0175,0;4.3788,-.4915,0;2.6275,-1.4979,0;3.4649,4.0368,0;-.8648,1.5124,0;-.8664,-.4993,0;1.7328,3.0176,0;5.6758,1.2954,0;4.7795,2.7952,0;.8712,2.0179,0;.876,-1.0054,0;5.69,-.226,0;4.5803,4.1128,0;4.0733,4.9748,0;4.7578,4.7973,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;-.3672,-1.4997,0;-1.3672,-1.4989,0;-.8676,-1.9993,0;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;

Duplicates ChEBI188970

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188970.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188970.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188970.sdf

Formula	C₂₀H₁₇NO₅
MW	351.36
InChIKey	ZYKCETVKVRJFGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.4806
PSA	66.88
MR	96.5795
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.77916
PM7_Total_Energy_ev	-4346.04865
PM7_Electronic_Energy_ev	-34024.87222
PM7_Dipole_Debye	5.66892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-1.841
PM7_COSMO_Area_square_ang	341.81
PM7_COSMO_Volue_cubic_ang	396.84
PM7_Electron_Affinity_ev	1.841
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	7.104
PM7_Global_Hardness_ev	3.552
PM7_Global_Softness_ev	0.28153153153153154
PM7_Chemical_Potential_ev	-5.393
PM7_Electronigativity_ev	5.393
PM7_Back_Donation_Energy_ev	-0.888
PM7_Electrophilicity_ev	4.09409473536036
OPENEYE_Name	4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one
SMILES	c1cnc2c3c1cc(c(c3-c4cc(c(cc4C2=O)OC)OC)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)C(=O)c1c3c2c(OC)c(OC)cc3ccn1
InChI	1/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3
InChI_3D	1S/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3
AuxInfo	1/0/N:18,19,17,20,1,5,2,3,4,6,8,10,12,13,11,7,9,15,16,14,21,22,24,25,23,26/rA:43nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1;s1d2;s6;d3;d7s8;d4s8;s2;s3;s4d12;s9d11;s7;s10s15;;;;;s5d15;d16;s11s17;s12s18;s13s19;s14s20;s1;s2;s3;s4;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:5.2458,1.0402,0;4.3484,2.5419,0;.8727,1.5179,0;.8749,-.5054,0;5.2552,.0208,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;3.473,3.0368,0;.0014,1.0126,0;;2.604,2.5267,0;3.4985,.0102,0;2.6248,-.4979,0;4.3268,4.5438,0;-.865,2.5124,0;-.8672,-1.4993,0;1.7222,4.0175,0;4.3788,-.4915,0;2.6275,-1.4979,0;3.4649,4.0368,0;-.8648,1.5124,0;-.8664,-.4993,0;1.7328,3.0176,0;5.6758,1.2954,0;4.7795,2.7952,0;.8712,2.0179,0;.876,-1.0054,0;5.69,-.226,0;4.5803,4.1128,0;4.0733,4.9748,0;4.7578,4.7973,0;-.365,2.5125,0;-1.365,2.5122,0;-.8652,3.0124,0;-.3672,-1.4997,0;-1.3672,-1.4989,0;-.8676,-1.9993,0;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;
Duplicates	ChEBI188970
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188970.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188970.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188970.sdf