CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18029 (6775)

Formula C₂₂H₁₉NO₆

MW 393.4

InChIKey RTVFIUBAXAZKSU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 3.9962

PSA 58.62

MR 109.681

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.48092

PM7_Total_Energy_ev -4913.44543

PM7_Electronic_Energy_ev -40590.57192

PM7_Dipole_Debye 2.7915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.773

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 366.2

PM7_COSMO_Volue_cubic_ang 430.85

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 7.773

PM7_Energy_Gap_ev 7.023

PM7_Global_Hardness_ev 3.5115

PM7_Global_Softness_ev 0.28477858465043426

PM7_Chemical_Potential_ev -4.2615

PM7_Electronigativity_ev 4.2615

PM7_Back_Donation_Energy_ev -0.877875

PM7_Electrophilicity_ev 2.5858439769329347

OPENEYE_Name (24~{R})-11,15-dimethoxy-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-octaene

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

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

InChI 1/C22H19NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-7H,8-10H2,1-3H3

InChI_3D 1S/C22H19NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-7H,8-10H2,1-3H3

AuxInfo 1/0/N:20,21,22,2,1,3,4,17,18,19,6,5,7,9,15,12,11,16,13,8,10,14,23,28,29,25,24,26,27/rA:48cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s3;s7;s8;s5d7;s1;s2d11;d4;d9s13;d3s6;s4d8;s9;;;;;;s10s17s20;s11s18;s12s18;s13s19;s14s19;s15s21;s16s22;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/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;1,-3.4641,0;-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;1,-2.9641,0;1.5,-3.4641,0;1,-3.9641,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-3.75,-4.7631,0;

Duplicates ChEBI18029

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18029.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18029.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18029.sdf

Formula	C₂₂H₁₉NO₆
MW	393.4
InChIKey	RTVFIUBAXAZKSU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	3.9962
PSA	58.62
MR	109.681
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.48092
PM7_Total_Energy_ev	-4913.44543
PM7_Electronic_Energy_ev	-40590.57192
PM7_Dipole_Debye	2.7915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.773
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	366.2
PM7_COSMO_Volue_cubic_ang	430.85
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	7.773
PM7_Energy_Gap_ev	7.023
PM7_Global_Hardness_ev	3.5115
PM7_Global_Softness_ev	0.28477858465043426
PM7_Chemical_Potential_ev	-4.2615
PM7_Electronigativity_ev	4.2615
PM7_Back_Donation_Energy_ev	-0.877875
PM7_Electrophilicity_ev	2.5858439769329347
OPENEYE_Name	(24~{R})-11,15-dimethoxy-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-octaene
SMILES	c1c2c(cc3c1OCO3)c(cc-4c2N(Cc5c4c(cc6c5OCO6)OC)C)OC
Canonical_SMILES	COc1cc2OCOc2c2c1c1cc(OC)c3c(c1N(C2)C)cc1c(c3)OCO1
InChI	1/C22H19NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-7H,8-10H2,1-3H3
InChI_3D	1S/C22H19NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-7H,8-10H2,1-3H3
AuxInfo	1/0/N:20,21,22,2,1,3,4,17,18,19,6,5,7,9,15,12,11,16,13,8,10,14,23,28,29,25,24,26,27/rA:48cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s3;s7;s8;s5d7;s1;s2d11;d4;d9s13;d3s6;s4d8;s9;;;;;;s10s17s20;s11s18;s12s18;s13s19;s14s19;s15s21;s16s22;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/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;1,-3.4641,0;-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;1,-2.9641,0;1.5,-3.4641,0;1,-3.9641,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-3.75,-4.7631,0;
Duplicates	ChEBI18029
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18029.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18029.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18029.sdf