CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31022_s0 (9059)

Formula C₂₃H₁₉NO₅

MW 389.41

InChIKey ONEHMWWDDDSJBB-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 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.4992

PSA 57.23

MR 111.318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.56159

PM7_Total_Energy_ev -4741.99943

PM7_Electronic_Energy_ev -39801.27621

PM7_Dipole_Debye 2.02621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.207

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 362.67

PM7_COSMO_Volue_cubic_ang 436.91

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 8.207

PM7_Energy_Gap_ev 7.19

PM7_Global_Hardness_ev 3.595

PM7_Global_Softness_ev 0.27816411682892905

PM7_Chemical_Potential_ev -4.612

PM7_Electronigativity_ev 4.612

PM7_Back_Donation_Energy_ev -0.89875

PM7_Electrophilicity_ev 2.9583510431154383

OPENEYE_Name 1-[(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]propan-2-one

SMILES c1cc-2c(c3c1cc4c(c3)OCO4)N(C(c5c2ccc6c5OCO6)CC(=O)C)C

Canonical_SMILES CC(=O)C[C@@H]1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2

InChI 1/C23H19NO5/c1-12(25)7-17-21-14(5-6-18-23(21)29-11-26-18)15-4-3-13-8-19-20(28-10-27-19)9-16(13)22(15)24(17)2/h3-6,8-9,17H,7,10-11H2,1-2H3

InChI_3D 1S/C23H19NO5/c1-12(25)7-17-21-14(5-6-18-23(21)29-11-26-18)15-4-3-13-8-19-20(28-10-27-19)9-16(13)22(15)24(17)2/h3-6,8-9,17H,7,10-11H2,1-2H3/t17-/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,4,23,5,6,19,18,17,7,9,10,8,20,13,14,15,11,12,16,24,25,26,27,28,29/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;d6s7;s3;s2s9;d9;s8d10;s4;s5;s6d14;s11d13;;;;s11;s17;;s17s20;s12s20s22;d17;s13s18;s14s19;s15s19;s16s18;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;/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;3.5842,-4.4047,0;-1,-5.869,0;4.0827,1.2024,0;1,-3.4641,0;3.7578,-5.3895,0;3.25,-2.5981,0;2.6445,-4.0626,0;1.5,-2.5981,0;4.3502,-3.7619,0;-1.809,-5.2812,0;3.1691,1.6092,0;3.9781,.2079,0;-.191,-5.2812,0;-.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;.9132,-3.9565,0;4.2502,-5.3026,0;3.2654,-5.4763,0;3.8446,-5.8819,0;3.25,-2.0981,0;3.25,-3.0981,0;3.75,-2.5981,0;2.4735,-4.5325,0;2.8155,-3.5928,0;

Duplicates ChEBI31022_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31022_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31022_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31022_s0.sdf

Formula	C₂₃H₁₉NO₅
MW	389.41
InChIKey	ONEHMWWDDDSJBB-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	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.4992
PSA	57.23
MR	111.318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.56159
PM7_Total_Energy_ev	-4741.99943
PM7_Electronic_Energy_ev	-39801.27621
PM7_Dipole_Debye	2.02621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.207
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	362.67
PM7_COSMO_Volue_cubic_ang	436.91
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	8.207
PM7_Energy_Gap_ev	7.19
PM7_Global_Hardness_ev	3.595
PM7_Global_Softness_ev	0.27816411682892905
PM7_Chemical_Potential_ev	-4.612
PM7_Electronigativity_ev	4.612
PM7_Back_Donation_Energy_ev	-0.89875
PM7_Electrophilicity_ev	2.9583510431154383
OPENEYE_Name	1-[(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]propan-2-one
SMILES	c1cc-2c(c3c1cc4c(c3)OCO4)N(C(c5c2ccc6c5OCO6)CC(=O)C)C
Canonical_SMILES	CC(=O)C[C@@H]1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2
InChI	1/C23H19NO5/c1-12(25)7-17-21-14(5-6-18-23(21)29-11-26-18)15-4-3-13-8-19-20(28-10-27-19)9-16(13)22(15)24(17)2/h3-6,8-9,17H,7,10-11H2,1-2H3
InChI_3D	1S/C23H19NO5/c1-12(25)7-17-21-14(5-6-18-23(21)29-11-26-18)15-4-3-13-8-19-20(28-10-27-19)9-16(13)22(15)24(17)2/h3-6,8-9,17H,7,10-11H2,1-2H3/t17-/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,4,23,5,6,19,18,17,7,9,10,8,20,13,14,15,11,12,16,24,25,26,27,28,29/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;d6s7;s3;s2s9;d9;s8d10;s4;s5;s6d14;s11d13;;;;s11;s17;;s17s20;s12s20s22;d17;s13s18;s14s19;s15s19;s16s18;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;/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;3.5842,-4.4047,0;-1,-5.869,0;4.0827,1.2024,0;1,-3.4641,0;3.7578,-5.3895,0;3.25,-2.5981,0;2.6445,-4.0626,0;1.5,-2.5981,0;4.3502,-3.7619,0;-1.809,-5.2812,0;3.1691,1.6092,0;3.9781,.2079,0;-.191,-5.2812,0;-.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;.9132,-3.9565,0;4.2502,-5.3026,0;3.2654,-5.4763,0;3.8446,-5.8819,0;3.25,-2.0981,0;3.25,-3.0981,0;3.75,-2.5981,0;2.4735,-4.5325,0;2.8155,-3.5928,0;
Duplicates	ChEBI31022_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31022_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31022_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31022_s0.sdf