CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15716 (5107)

Formula C₂₁H₁₇NO₆

MW 379.37

InChIKey LEHAJESKGINQOW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.6932

PSA 69.62

MR 105.212

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.26583

PM7_Total_Energy_ev -4763.97859

PM7_Electronic_Energy_ev -38065.98772

PM7_Dipole_Debye 3.18629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.888

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 350.1

PM7_COSMO_Volue_cubic_ang 407.98

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 7.888

PM7_Energy_Gap_ev 7.053

PM7_Global_Hardness_ev 3.5265

PM7_Global_Softness_ev 0.2835672763363108

PM7_Chemical_Potential_ev -4.3615

PM7_Electronigativity_ev 4.3615

PM7_Back_Donation_Energy_ev -0.881625

PM7_Electrophilicity_ev 2.697105097121792

OPENEYE_Name (24~{R})-15-methoxy-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-11-ol

SMILES c1c2c(cc3c1OCO3)c(cc-4c2N(Cc5c4c(cc6c5OCO6)OC)C)O

Canonical_SMILES COc1cc2OCOc2c2c1c1cc(O)c3c(c1N(C2)C)cc1c(c3)OCO1

InChI 1/C21H17NO6/c1-22-7-13-19(17(24-2)6-18-21(13)28-9-27-18)12-3-14(23)10-4-15-16(26-8-25-15)5-11(10)20(12)22/h3-6,23H,7-9H2,1-2H3

InChI_3D 1S/C21H17NO6/c1-22-7-13-19(17(24-2)6-18-21(13)28-9-27-18)12-3-14(23)10-4-15-16(26-8-25-15)5-11(10)20(12)22/h3-6,23H,7-9H2,1-2H3

AuxInfo 1/0/N:20,21,3,2,1,4,17,18,19,6,5,7,9,15,12,11,16,13,8,10,14,22,27,28,24,23,25,26/rA:45cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s3;s7;s8;s5d7;s1;s2d11;d4;d9s13;d3s6;s4d8;s9;;;;;s10s17s20;s11s18;s12s18;s13s19;s14s19;s15;s16s21;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s27;/rC:;1,-1.7321,0;-1.5,-2.5981,0;-4.5,-2.5981,0;-.5,-.866,0;0,-1.7321,0;-2,-1.7321,0;-3,-1.732,0;-3.5,-.866,0;-1.5,-.866,0;1,0,0;1.5,-.866,0;-5,-1.732,0;-4.5,-.866,0;-.5,-2.5981,0;-3.5,-2.5981,0;-3,0,0;2.5827,.3364,0;-6.0827,-.5296,0;-1.5,.866,0;-3.5,-4.3301,0;-2,0,0;1.6691,.7431,0;2.4781,-.6581,0;-5.9781,-1.5241,0;-5.1691,-.1229,0;0,-3.4641,0;-3,-3.4641,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-3.0311,0;-4.75,-3.0311,0;-3.4698,.171,0;-2.9132,.4924,0;2.7372,.8119,0;3.0717,.2325,0;-6.5717,-.6336,0;-6.2372,-.0541,0;-1.933,1.116,0;-1.067,.616,0;-1.25,1.299,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-3.75,-4.7631,0;.5,-3.4641,0;

Duplicates ChEBI15716

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15716.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15716.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15716.sdf

Formula	C₂₁H₁₇NO₆
MW	379.37
InChIKey	LEHAJESKGINQOW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.6932
PSA	69.62
MR	105.212
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.26583
PM7_Total_Energy_ev	-4763.97859
PM7_Electronic_Energy_ev	-38065.98772
PM7_Dipole_Debye	3.18629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.888
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	350.1
PM7_COSMO_Volue_cubic_ang	407.98
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	7.888
PM7_Energy_Gap_ev	7.053
PM7_Global_Hardness_ev	3.5265
PM7_Global_Softness_ev	0.2835672763363108
PM7_Chemical_Potential_ev	-4.3615
PM7_Electronigativity_ev	4.3615
PM7_Back_Donation_Energy_ev	-0.881625
PM7_Electrophilicity_ev	2.697105097121792
OPENEYE_Name	(24~{R})-15-methoxy-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-11-ol
SMILES	c1c2c(cc3c1OCO3)c(cc-4c2N(Cc5c4c(cc6c5OCO6)OC)C)O
Canonical_SMILES	COc1cc2OCOc2c2c1c1cc(O)c3c(c1N(C2)C)cc1c(c3)OCO1
InChI	1/C21H17NO6/c1-22-7-13-19(17(24-2)6-18-21(13)28-9-27-18)12-3-14(23)10-4-15-16(26-8-25-15)5-11(10)20(12)22/h3-6,23H,7-9H2,1-2H3
InChI_3D	1S/C21H17NO6/c1-22-7-13-19(17(24-2)6-18-21(13)28-9-27-18)12-3-14(23)10-4-15-16(26-8-25-15)5-11(10)20(12)22/h3-6,23H,7-9H2,1-2H3
AuxInfo	1/0/N:20,21,3,2,1,4,17,18,19,6,5,7,9,15,12,11,16,13,8,10,14,22,27,28,24,23,25,26/rA:45cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s3;s7;s8;s5d7;s1;s2d11;d4;d9s13;d3s6;s4d8;s9;;;;;s10s17s20;s11s18;s12s18;s13s19;s14s19;s15;s16s21;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s27;/rC:;1,-1.7321,0;-1.5,-2.5981,0;-4.5,-2.5981,0;-.5,-.866,0;0,-1.7321,0;-2,-1.7321,0;-3,-1.732,0;-3.5,-.866,0;-1.5,-.866,0;1,0,0;1.5,-.866,0;-5,-1.732,0;-4.5,-.866,0;-.5,-2.5981,0;-3.5,-2.5981,0;-3,0,0;2.5827,.3364,0;-6.0827,-.5296,0;-1.5,.866,0;-3.5,-4.3301,0;-2,0,0;1.6691,.7431,0;2.4781,-.6581,0;-5.9781,-1.5241,0;-5.1691,-.1229,0;0,-3.4641,0;-3,-3.4641,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-3.0311,0;-4.75,-3.0311,0;-3.4698,.171,0;-2.9132,.4924,0;2.7372,.8119,0;3.0717,.2325,0;-6.5717,-.6336,0;-6.2372,-.0541,0;-1.933,1.116,0;-1.067,.616,0;-1.25,1.299,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-3.75,-4.7631,0;.5,-3.4641,0;
Duplicates	ChEBI15716
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15716.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15716.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15716.sdf