CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181139_p0 (96813)

Formula C₂₀H₂₁NO₅

MW 355.39

InChIKey ZAVWGRCRKSHIMO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.6134

PSA 60.39

MR 99.1818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.494

PM7_Total_Energy_ev -4400.8693

PM7_Electronic_Energy_ev -35977.20891

PM7_Dipole_Debye 3.04621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 340.66

PM7_COSMO_Volue_cubic_ang 399.58

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -4.669

PM7_Electronigativity_ev 4.669

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 2.714088769920319

OPENEYE_Name (11~{S},12~{S},13~{S})-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14,16,18-hexaen-13-ol

SMILES c1c-2c(cc(c1OC)OC)C(C3c4c2c5c(cc4CCN3C)OCO5)O

Canonical_SMILES COc1cc2c(cc1OC)[C@H](O)[C@@H]1c3c2c2OCOc2cc3CCN1C

InChI 1/C20H21NO5/c1-21-5-4-10-6-15-20(26-9-25-15)17-11-7-13(23-2)14(24-3)8-12(11)19(22)18(21)16(10)17/h6-8,18-19,22H,4-5,9H2,1-3H3

InChI_3D 1S/C20H21NO5/c1-21-5-4-10-6-15-20(26-9-25-15)17-11-7-13(23-2)14(24-3)8-12(11)19(22)18(21)16(10)17/h6-8,18-19,22H,4-5,9H2,1-3H3/t18-,19-/m0/s1

AuxInfo 1/0/N:18,19,20,13,14,2,1,3,15,6,4,7,11,12,9,8,5,16,17,10,21,24,25,26,22,23/rA:47cCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2;d3s4;d5s6;s2;s5d9;s1;s3d11;s6;s13;;s8;s7s16;;;;s14s16s18;s9s15;s10s15;s17;s11s19;s12s20;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;/rC:;-3.5,-.866,0;1,-1.732,0;-.5,-.866,0;-1.5,-.866,0;-3,-1.7321,0;0,-1.732,0;-2,-1.7321,0;-3,0,0;-2,0,0;1,0,0;1.5,-.866,0;-3.5,-2.5981,0;-3,-3.4641,0;-2.5,1.5388,0;-1.5,-2.5981,0;-.5,-2.5981,0;-1.5,-4.3301,0;1,1.7321,0;3,0,0;-2,-3.4641,0;-3.309,.9511,0;-1.691,.9511,0;.4397,-2.9401,0;1.5,.866,0;2.5,-.866,0;-.25,.433,0;-4,-.866,0;1.25,-2.1651,0;-3.883,-2.9195,0;-3.883,-2.2767,0;-2.9132,-3.9565,0;-3.4698,-3.6351,0;-2.8346,1.9104,0;-2.1654,1.9104,0;-2,-2.5981,0;-.5868,-3.0905,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-1.25,-4.7631,0;.567,1.4821,0;.75,2.1651,0;1.433,1.9821,0;3.433,-.25,0;2.567,.25,0;3.25,.433,0;.5265,-3.4325,0;

Duplicates ChEBI181139_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181139_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181139_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181139_p0.sdf

Formula	C₂₀H₂₁NO₅
MW	355.39
InChIKey	ZAVWGRCRKSHIMO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.6134
PSA	60.39
MR	99.1818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.494
PM7_Total_Energy_ev	-4400.8693
PM7_Electronic_Energy_ev	-35977.20891
PM7_Dipole_Debye	3.04621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	340.66
PM7_COSMO_Volue_cubic_ang	399.58
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-4.669
PM7_Electronigativity_ev	4.669
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	2.714088769920319
OPENEYE_Name	(11~{S},12~{S},13~{S})-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14,16,18-hexaen-13-ol
SMILES	c1c-2c(cc(c1OC)OC)C(C3c4c2c5c(cc4CCN3C)OCO5)O
Canonical_SMILES	COc1cc2c(cc1OC)[C@H](O)[C@@H]1c3c2c2OCOc2cc3CCN1C
InChI	1/C20H21NO5/c1-21-5-4-10-6-15-20(26-9-25-15)17-11-7-13(23-2)14(24-3)8-12(11)19(22)18(21)16(10)17/h6-8,18-19,22H,4-5,9H2,1-3H3
InChI_3D	1S/C20H21NO5/c1-21-5-4-10-6-15-20(26-9-25-15)17-11-7-13(23-2)14(24-3)8-12(11)19(22)18(21)16(10)17/h6-8,18-19,22H,4-5,9H2,1-3H3/t18-,19-/m0/s1
AuxInfo	1/0/N:18,19,20,13,14,2,1,3,15,6,4,7,11,12,9,8,5,16,17,10,21,24,25,26,22,23/rA:47cCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2;d3s4;d5s6;s2;s5d9;s1;s3d11;s6;s13;;s8;s7s16;;;;s14s16s18;s9s15;s10s15;s17;s11s19;s12s20;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;/rC:;-3.5,-.866,0;1,-1.732,0;-.5,-.866,0;-1.5,-.866,0;-3,-1.7321,0;0,-1.732,0;-2,-1.7321,0;-3,0,0;-2,0,0;1,0,0;1.5,-.866,0;-3.5,-2.5981,0;-3,-3.4641,0;-2.5,1.5388,0;-1.5,-2.5981,0;-.5,-2.5981,0;-1.5,-4.3301,0;1,1.7321,0;3,0,0;-2,-3.4641,0;-3.309,.9511,0;-1.691,.9511,0;.4397,-2.9401,0;1.5,.866,0;2.5,-.866,0;-.25,.433,0;-4,-.866,0;1.25,-2.1651,0;-3.883,-2.9195,0;-3.883,-2.2767,0;-2.9132,-3.9565,0;-3.4698,-3.6351,0;-2.8346,1.9104,0;-2.1654,1.9104,0;-2,-2.5981,0;-.5868,-3.0905,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-1.25,-4.7631,0;.567,1.4821,0;.75,2.1651,0;1.433,1.9821,0;3.433,-.25,0;2.567,.25,0;3.25,.433,0;.5265,-3.4325,0;
Duplicates	ChEBI181139_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181139_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181139_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181139_p0.sdf