CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31139_s0 (9145)

Formula C₂₂H₁₉NO₅

MW 377.4

InChIKey GSEHWAORUDPHTL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.9025

PSA 60.39

MR 107.473

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.68978

PM7_Total_Energy_ev -4618.9553

PM7_Electronic_Energy_ev -37918.85391

PM7_Dipole_Debye 2.75875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.158

PM7_LUMO_Energy_ev -0.939

PM7_COSMO_Area_square_ang 357.31

PM7_COSMO_Volue_cubic_ang 420.65

PM7_Electron_Affinity_ev 0.939

PM7_Ionization_Energy_ev 8.158

PM7_Energy_Gap_ev 7.219

PM7_Global_Hardness_ev 3.6095

PM7_Global_Softness_ev 0.2770466823659787

PM7_Chemical_Potential_ev -4.5485

PM7_Electronigativity_ev 4.5485

PM7_Back_Donation_Energy_ev -0.902375

PM7_Electrophilicity_ev 2.8658889389112066

OPENEYE_Name 2-[(23~{R},24~{S})-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(22),15,17(21)-octaen-23-yl]ethanol

SMILES c1cc-2c(c3c1cc4c(c3)OCO4)N(C(c5c2ccc6c5OCO6)CCO)C

Canonical_SMILES OCC[C@@H]1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2

InChI 1/C22H19NO5/c1-23-16(6-7-24)20-13(4-5-17-22(20)28-11-25-17)14-3-2-12-8-18-19(27-10-26-18)9-15(12)21(14)23/h2-5,8-9,16,24H,6-7,10-11H2,1H3

InChI_3D 1S/C22H19NO5/c1-23-16(6-7-24)20-13(4-5-17-22(20)28-11-25-17)14-3-2-12-8-18-19(27-10-26-18)9-15(12)21(14)23/h2-5,8-9,16,24H,6-7,10-11H2,1H3/t16-/m1/s1

AuxInfo 1/0/N:20,1,2,3,4,21,22,5,6,18,17,7,9,10,8,19,13,14,15,11,12,16,23,28,24,25,26,27/rA:47cCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;d6s7;s3;s2s9;d9;s8d10;s4;s5;s6d14;s11d13;;;s11;;s19;s21;s12s19s20;s13s17;s14s18;s15s18;s16s17;s22;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s28;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,.866,0;2.5,-.866,0;1,0,0;1.5,-.866,0;-.5,-2.5981,0;0,-1.7321,0;0,-3.4641,0;1,-1.7321,0;-1.5,-4.3301,0;2.5,.866,0;3,0,0;-.5,-4.3301,0;-1,-5.869,0;4.0827,1.2024,0;1,-3.4641,0;3.25,-2.5981,0;.6961,-5.1875,0;1.6809,-5.3612,0;1.5,-2.5981,0;-1.809,-5.2812,0;3.1691,1.6092,0;3.9781,.2079,0;-.191,-5.2812,0;2.6657,-5.5348,0;-.25,.433,0;-1,-.866,0;-1.75,-2.1651,0;-2.5,-3.4641,0;1.25,1.299,0;2.75,-1.299,0;-.6654,-6.2405,0;-1.3346,-6.2405,0;4.2372,1.678,0;4.5718,1.0985,0;1.4698,-3.6351,0;3.25,-2.0981,0;3.25,-3.0981,0;3.75,-2.5981,0;.6093,-5.6799,0;.2037,-5.1007,0;1.7677,-4.8688,0;1.5941,-5.8536,0;2.9871,-5.1518,0;

Duplicates ChEBI31139_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31139_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31139_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31139_s0.sdf

Formula	C₂₂H₁₉NO₅
MW	377.4
InChIKey	GSEHWAORUDPHTL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.9025
PSA	60.39
MR	107.473
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.68978
PM7_Total_Energy_ev	-4618.9553
PM7_Electronic_Energy_ev	-37918.85391
PM7_Dipole_Debye	2.75875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.158
PM7_LUMO_Energy_ev	-0.939
PM7_COSMO_Area_square_ang	357.31
PM7_COSMO_Volue_cubic_ang	420.65
PM7_Electron_Affinity_ev	0.939
PM7_Ionization_Energy_ev	8.158
PM7_Energy_Gap_ev	7.219
PM7_Global_Hardness_ev	3.6095
PM7_Global_Softness_ev	0.2770466823659787
PM7_Chemical_Potential_ev	-4.5485
PM7_Electronigativity_ev	4.5485
PM7_Back_Donation_Energy_ev	-0.902375
PM7_Electrophilicity_ev	2.8658889389112066
OPENEYE_Name	2-[(23~{R},24~{S})-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(22),15,17(21)-octaen-23-yl]ethanol
SMILES	c1cc-2c(c3c1cc4c(c3)OCO4)N(C(c5c2ccc6c5OCO6)CCO)C
Canonical_SMILES	OCC[C@@H]1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2
InChI	1/C22H19NO5/c1-23-16(6-7-24)20-13(4-5-17-22(20)28-11-25-17)14-3-2-12-8-18-19(27-10-26-18)9-15(12)21(14)23/h2-5,8-9,16,24H,6-7,10-11H2,1H3
InChI_3D	1S/C22H19NO5/c1-23-16(6-7-24)20-13(4-5-17-22(20)28-11-25-17)14-3-2-12-8-18-19(27-10-26-18)9-15(12)21(14)23/h2-5,8-9,16,24H,6-7,10-11H2,1H3/t16-/m1/s1
AuxInfo	1/0/N:20,1,2,3,4,21,22,5,6,18,17,7,9,10,8,19,13,14,15,11,12,16,23,28,24,25,26,27/rA:47cCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;d6s7;s3;s2s9;d9;s8d10;s4;s5;s6d14;s11d13;;;s11;;s19;s21;s12s19s20;s13s17;s14s18;s15s18;s16s17;s22;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s28;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,.866,0;2.5,-.866,0;1,0,0;1.5,-.866,0;-.5,-2.5981,0;0,-1.7321,0;0,-3.4641,0;1,-1.7321,0;-1.5,-4.3301,0;2.5,.866,0;3,0,0;-.5,-4.3301,0;-1,-5.869,0;4.0827,1.2024,0;1,-3.4641,0;3.25,-2.5981,0;.6961,-5.1875,0;1.6809,-5.3612,0;1.5,-2.5981,0;-1.809,-5.2812,0;3.1691,1.6092,0;3.9781,.2079,0;-.191,-5.2812,0;2.6657,-5.5348,0;-.25,.433,0;-1,-.866,0;-1.75,-2.1651,0;-2.5,-3.4641,0;1.25,1.299,0;2.75,-1.299,0;-.6654,-6.2405,0;-1.3346,-6.2405,0;4.2372,1.678,0;4.5718,1.0985,0;1.4698,-3.6351,0;3.25,-2.0981,0;3.25,-3.0981,0;3.75,-2.5981,0;.6093,-5.6799,0;.2037,-5.1007,0;1.7677,-4.8688,0;1.5941,-5.8536,0;2.9871,-5.1518,0;
Duplicates	ChEBI31139_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31139_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31139_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31139_s0.sdf