CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15878 (5239)

Formula C₂₀H₁₅NO₅

MW 349.34

InChIKey UYMYPMGPARAZNU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.6846

PSA 60.39

MR 98.72

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.43003

PM7_Total_Energy_ev -4319.19804

PM7_Electronic_Energy_ev -32865.83405

PM7_Dipole_Debye 2.60777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.013

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 325.87

PM7_COSMO_Volue_cubic_ang 372.98

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 8.013

PM7_Energy_Gap_ev 7.192

PM7_Global_Hardness_ev 3.596

PM7_Global_Softness_ev 0.27808676307007785

PM7_Chemical_Potential_ev -4.417

PM7_Electronigativity_ev 4.417

PM7_Back_Donation_Energy_ev -0.899

PM7_Electrophilicity_ev 2.7127209399332592

OPENEYE_Name (24~{R})-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-15-ol

SMILES c1cc-2c(c3c1cc4c(c3)OCO4)N(Cc5c2c(cc6c5OCO6)O)C

Canonical_SMILES Oc1cc2OCOc2c2c1c1ccc3c(c1N(C2)C)cc1c(c3)OCO1

InChI 1/C20H15NO5/c1-21-7-13-18(14(22)6-17-20(13)26-9-25-17)11-3-2-10-4-15-16(24-8-23-15)5-12(10)19(11)21/h2-6,22H,7-9H2,1H3

InChI_3D 1S/C20H15NO5/c1-21-7-13-18(14(22)6-17-20(13)26-9-25-17)11-3-2-10-4-15-16(24-8-23-15)5-12(10)19(11)21/h2-6,22H,7-9H2,1H3

AuxInfo 1/0/N:20,1,2,3,4,5,17,18,19,6,8,7,10,16,12,13,14,9,11,15,21,26,22,23,24,25/rA:41cCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s2;s8;s9;s7d8;s3;s4d12;d5;d10s14;s5d9;s10;;;;s11s17s20;s12s18;s13s18;s14s19;s15s19;s16;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s20;s26;/rC:;-.5,.866,0;1.5,-.866,0;2.5,.866,0;-2,3.4641,0;1,0,0;1.5,.866,0;0,1.7321,0;-.5,2.5981,0;0,3.4641,0;1,1.732,0;2.5,-.866,0;3,0,0;-1.5,4.3301,0;-.5,4.3301,0;-1.5,2.5981,0;1,3.4641,0;4.0827,-1.2024,0;-1,5.869,0;3.25,2.5981,0;1.5,2.5981,0;3.1691,-1.6092,0;3.9781,-.2079,0;-1.809,5.2812,0;-.191,5.2812,0;-2,1.7321,0;-.25,-.433,0;-1,.866,0;1.25,-1.299,0;2.75,1.299,0;-2.5,3.4641,0;.9132,3.9565,0;1.4698,3.6351,0;4.5717,-1.0985,0;4.2372,-1.678,0;-1.3346,6.2405,0;-.6654,6.2405,0;3.25,3.0981,0;3.25,2.0981,0;3.75,2.5981,0;-2.5,1.7321,0;

Duplicates ChEBI15878

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15878.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15878.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15878.sdf

Formula	C₂₀H₁₅NO₅
MW	349.34
InChIKey	UYMYPMGPARAZNU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.6846
PSA	60.39
MR	98.72
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.43003
PM7_Total_Energy_ev	-4319.19804
PM7_Electronic_Energy_ev	-32865.83405
PM7_Dipole_Debye	2.60777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.013
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	325.87
PM7_COSMO_Volue_cubic_ang	372.98
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	8.013
PM7_Energy_Gap_ev	7.192
PM7_Global_Hardness_ev	3.596
PM7_Global_Softness_ev	0.27808676307007785
PM7_Chemical_Potential_ev	-4.417
PM7_Electronigativity_ev	4.417
PM7_Back_Donation_Energy_ev	-0.899
PM7_Electrophilicity_ev	2.7127209399332592
OPENEYE_Name	(24~{R})-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-15-ol
SMILES	c1cc-2c(c3c1cc4c(c3)OCO4)N(Cc5c2c(cc6c5OCO6)O)C
Canonical_SMILES	Oc1cc2OCOc2c2c1c1ccc3c(c1N(C2)C)cc1c(c3)OCO1
InChI	1/C20H15NO5/c1-21-7-13-18(14(22)6-17-20(13)26-9-25-17)11-3-2-10-4-15-16(24-8-23-15)5-12(10)19(11)21/h2-6,22H,7-9H2,1H3
InChI_3D	1S/C20H15NO5/c1-21-7-13-18(14(22)6-17-20(13)26-9-25-17)11-3-2-10-4-15-16(24-8-23-15)5-12(10)19(11)21/h2-6,22H,7-9H2,1H3
AuxInfo	1/0/N:20,1,2,3,4,5,17,18,19,6,8,7,10,16,12,13,14,9,11,15,21,26,22,23,24,25/rA:41cCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s2;s8;s9;s7d8;s3;s4d12;d5;d10s14;s5d9;s10;;;;s11s17s20;s12s18;s13s18;s14s19;s15s19;s16;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s20;s26;/rC:;-.5,.866,0;1.5,-.866,0;2.5,.866,0;-2,3.4641,0;1,0,0;1.5,.866,0;0,1.7321,0;-.5,2.5981,0;0,3.4641,0;1,1.732,0;2.5,-.866,0;3,0,0;-1.5,4.3301,0;-.5,4.3301,0;-1.5,2.5981,0;1,3.4641,0;4.0827,-1.2024,0;-1,5.869,0;3.25,2.5981,0;1.5,2.5981,0;3.1691,-1.6092,0;3.9781,-.2079,0;-1.809,5.2812,0;-.191,5.2812,0;-2,1.7321,0;-.25,-.433,0;-1,.866,0;1.25,-1.299,0;2.75,1.299,0;-2.5,3.4641,0;.9132,3.9565,0;1.4698,3.6351,0;4.5717,-1.0985,0;4.2372,-1.678,0;-1.3346,6.2405,0;-.6654,6.2405,0;3.25,3.0981,0;3.25,2.0981,0;3.75,2.5981,0;-2.5,1.7321,0;
Duplicates	ChEBI15878
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15878.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15878.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15878.sdf