CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188967 (103244)

Formula C₂₁H₁₉NO₆

MW 381.38

InChIKey AZTLZBDEFBJZQG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.4892

PSA 76.11

MR 103.072

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.24041

PM7_Total_Energy_ev -4790.74191

PM7_Electronic_Energy_ev -39138.33889

PM7_Dipole_Debye 5.99798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -1.778

PM7_COSMO_Area_square_ang 365.07

PM7_COSMO_Volue_cubic_ang 428.64

PM7_Electron_Affinity_ev 1.778

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 6.969

PM7_Global_Hardness_ev 3.4845

PM7_Global_Softness_ev 0.2869852202611565

PM7_Chemical_Potential_ev -5.2625

PM7_Electronigativity_ev 5.2625

PM7_Back_Donation_Energy_ev -0.871125

PM7_Electrophilicity_ev 3.973870892524035

OPENEYE_Name 4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

SMILES c1cnc2c3c1c(c(c(c3-c4cc(c(cc4C2=O)OC)OC)OC)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)C(=O)c1c3c2c(OC)c(OC)c(c3ccn1)OC

InChI 1/C21H19NO6/c1-24-13-8-11-12(9-14(13)25-2)18(23)17-15-10(6-7-22-17)19(26-3)21(28-5)20(27-4)16(11)15/h6-9H,1-5H3

InChI_3D 1S/C21H19NO6/c1-24-13-8-11-12(9-14(13)25-2)18(23)17-15-10(6-7-22-17)19(26-3)21(28-5)20(27-4)16(11)15/h6-9H,1-5H3

AuxInfo 1/0/N:17,18,19,20,21,1,4,2,3,5,7,9,10,11,6,8,15,16,12,13,14,22,23,24,25,26,27,28/rA:47nCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d5;d2;s6s7;d3s7;s2;s3d10;s5;d8;d12s13;s6;s9s15;;;;;;s4d15;d16;s10s17;s11s18;s12s19;s13s20;s14s21;s1;s2;s3;s4;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:5.2458,1.0402,0;.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;.0014,1.0126,0;;4.3484,2.5419,0;2.604,2.5267,0;3.473,3.0368,0;3.4985,.0102,0;2.6248,-.4979,0;-.865,2.5124,0;-.8672,-1.4993,0;6.727,2.9351,0;1.7222,4.0175,0;4.3268,4.5438,0;4.3788,-.4915,0;2.6275,-1.4979,0;-.8648,1.5124,0;-.8664,-.4993,0;5.8572,3.4285,0;1.7328,3.0176,0;3.4649,4.0368,0;5.6758,1.2954,0;.8712,2.0179,0;.876,-1.0054,0;5.69,-.226,0;-.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;6.4804,2.5002,0;6.9737,3.37,0;7.1619,2.6885,0;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;4.5803,4.1128,0;4.0733,4.9748,0;4.7578,4.7973,0;

Duplicates ChEBI188967

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188967.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188967.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188967.sdf

Formula	C₂₁H₁₉NO₆
MW	381.38
InChIKey	AZTLZBDEFBJZQG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.4892
PSA	76.11
MR	103.072
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.24041
PM7_Total_Energy_ev	-4790.74191
PM7_Electronic_Energy_ev	-39138.33889
PM7_Dipole_Debye	5.99798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-1.778
PM7_COSMO_Area_square_ang	365.07
PM7_COSMO_Volue_cubic_ang	428.64
PM7_Electron_Affinity_ev	1.778
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	6.969
PM7_Global_Hardness_ev	3.4845
PM7_Global_Softness_ev	0.2869852202611565
PM7_Chemical_Potential_ev	-5.2625
PM7_Electronigativity_ev	5.2625
PM7_Back_Donation_Energy_ev	-0.871125
PM7_Electrophilicity_ev	3.973870892524035
OPENEYE_Name	4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
SMILES	c1cnc2c3c1c(c(c(c3-c4cc(c(cc4C2=O)OC)OC)OC)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)C(=O)c1c3c2c(OC)c(OC)c(c3ccn1)OC
InChI	1/C21H19NO6/c1-24-13-8-11-12(9-14(13)25-2)18(23)17-15-10(6-7-22-17)19(26-3)21(28-5)20(27-4)16(11)15/h6-9H,1-5H3
InChI_3D	1S/C21H19NO6/c1-24-13-8-11-12(9-14(13)25-2)18(23)17-15-10(6-7-22-17)19(26-3)21(28-5)20(27-4)16(11)15/h6-9H,1-5H3
AuxInfo	1/0/N:17,18,19,20,21,1,4,2,3,5,7,9,10,11,6,8,15,16,12,13,14,22,23,24,25,26,27,28/rA:47nCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d5;d2;s6s7;d3s7;s2;s3d10;s5;d8;d12s13;s6;s9s15;;;;;;s4d15;d16;s10s17;s11s18;s12s19;s13s20;s14s21;s1;s2;s3;s4;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:5.2458,1.0402,0;.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;.0014,1.0126,0;;4.3484,2.5419,0;2.604,2.5267,0;3.473,3.0368,0;3.4985,.0102,0;2.6248,-.4979,0;-.865,2.5124,0;-.8672,-1.4993,0;6.727,2.9351,0;1.7222,4.0175,0;4.3268,4.5438,0;4.3788,-.4915,0;2.6275,-1.4979,0;-.8648,1.5124,0;-.8664,-.4993,0;5.8572,3.4285,0;1.7328,3.0176,0;3.4649,4.0368,0;5.6758,1.2954,0;.8712,2.0179,0;.876,-1.0054,0;5.69,-.226,0;-.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;6.4804,2.5002,0;6.9737,3.37,0;7.1619,2.6885,0;2.2222,4.0228,0;1.2223,4.0122,0;1.717,4.5175,0;4.5803,4.1128,0;4.0733,4.9748,0;4.7578,4.7973,0;
Duplicates	ChEBI188967
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188967.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188967.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188967.sdf