CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3417_s0_p0 (1239)

Formula C₁₉H₂₂N₂O₃

MW 326.39

InChIKey YZJARFWVCIXVDT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 6

Number_Bonds 51

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 1.6325

PSA 53.96

MR 96.2665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.16709

PM7_Total_Energy_ev -3887.37709

PM7_Electronic_Energy_ev -32352.60254

PM7_Dipole_Debye 4.61046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -0.12

PM7_COSMO_Area_square_ang 314.03

PM7_COSMO_Volue_cubic_ang 374.82

PM7_Electron_Affinity_ev 0.12

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -4.434

PM7_Electronigativity_ev 4.434

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.278668984700974

OPENEYE_Name (1~{S},12~{R},14~{S},17~{R},22~{R},23~{S})-5,7-dioxa-12,21-diazahexacyclo[10.10.1.0^{2,10}.0^{4,8}.0^{15,23}.0^{17,22}]tricosa-2,4(8),9,15-tetraen-14-ol

SMILES c1c2c(cc3c1OCO3)C4C5C(=CC6C4NCCC6)C(CN5C2)O

Canonical_SMILES O[C@@H]1CN2[C@@H]3C1=C[C@H]1CCCN[C@H]1[C@@H]3c1c(C2)cc2c(c1)OCO2

InChI 1/C19H22N2O3/c22-14-8-21-7-11-5-15-16(24-9-23-15)6-12(11)17-18-10(2-1-3-20-18)4-13(14)19(17)21/h4-6,10,14,17-20,22H,1-3,7-9H2

InChI_3D 1S/C19H22N2O3/c22-14-8-21-7-11-5-15-16(24-9-23-15)6-12(11)17-18-10(2-1-3-20-18)4-13(14)19(17)21/h4-6,10,14,17-20,22H,1-3,7-9H2/t10-,14-,17+,18-,19-/m1/s1

AuxInfo 1/0/N:10,11,12,7,1,2,9,13,14,16,3,4,8,18,5,6,15,19,17,20,21,24,22,23/rA:46cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;;s10;s10;;;s4;s7s11;s8s15;s8s13;s15s16;s12s19;s9s13s17;s5s14;s6s14;s18;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s24;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-4.3301,0;-2,-3.4641,0;-1.8601,-.9039,0;1,-5.1962,0;0,-5.1962,0;1.5,-4.3301,0;-3.0827,-2.2617,0;2.5827,.3364,0;-.5,-2.5981,0;-.5,-4.3301,0;-1.5,-2.5981,0;-2.9781,-3.2562,0;0,-3.4641,0;1,-3.4641,0;-2.1691,-1.8549,0;1.6691,.7431,0;2.4781,-.6581,0;-3.0827,-4.2507,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;-2.3552,-.8343,0;-1.8776,-.4042,0;1.4698,-5.3672,0;.9132,-5.6886,0;.0868,-5.6886,0;-.4698,-5.3672,0;1.883,-4.0087,0;1.883,-4.6515,0;-3.5717,-2.3656,0;-3.2372,-1.7861,0;2.7372,.8119,0;3.0717,.2325,0;-.75,-3.0311,0;0,-4.3301,0;-1.25,-2.1651,0;-3.4781,-3.2562,0;.25,-3.0311,0;1.25,-3.0311,0;-3.5394,-4.4541,0;

Duplicates ChEBI3417_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3417_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3417_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3417_s0_p0.sdf

Formula	C₁₉H₂₂N₂O₃
MW	326.39
InChIKey	YZJARFWVCIXVDT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	6
Number_Bonds	51
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	1.6325
PSA	53.96
MR	96.2665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.16709
PM7_Total_Energy_ev	-3887.37709
PM7_Electronic_Energy_ev	-32352.60254
PM7_Dipole_Debye	4.61046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-0.12
PM7_COSMO_Area_square_ang	314.03
PM7_COSMO_Volue_cubic_ang	374.82
PM7_Electron_Affinity_ev	0.12
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-4.434
PM7_Electronigativity_ev	4.434
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.278668984700974
OPENEYE_Name	(1~{S},12~{R},14~{S},17~{R},22~{R},23~{S})-5,7-dioxa-12,21-diazahexacyclo[10.10.1.0^{2,10}.0^{4,8}.0^{15,23}.0^{17,22}]tricosa-2,4(8),9,15-tetraen-14-ol
SMILES	c1c2c(cc3c1OCO3)C4C5C(=CC6C4NCCC6)C(CN5C2)O
Canonical_SMILES	O[C@@H]1CN2[C@@H]3C1=C[C@H]1CCCN[C@H]1[C@@H]3c1c(C2)cc2c(c1)OCO2
InChI	1/C19H22N2O3/c22-14-8-21-7-11-5-15-16(24-9-23-15)6-12(11)17-18-10(2-1-3-20-18)4-13(14)19(17)21/h4-6,10,14,17-20,22H,1-3,7-9H2
InChI_3D	1S/C19H22N2O3/c22-14-8-21-7-11-5-15-16(24-9-23-15)6-12(11)17-18-10(2-1-3-20-18)4-13(14)19(17)21/h4-6,10,14,17-20,22H,1-3,7-9H2/t10-,14-,17+,18-,19-/m1/s1
AuxInfo	1/0/N:10,11,12,7,1,2,9,13,14,16,3,4,8,18,5,6,15,19,17,20,21,24,22,23/rA:46cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;;s10;s10;;;s4;s7s11;s8s15;s8s13;s15s16;s12s19;s9s13s17;s5s14;s6s14;s18;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s24;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-4.3301,0;-2,-3.4641,0;-1.8601,-.9039,0;1,-5.1962,0;0,-5.1962,0;1.5,-4.3301,0;-3.0827,-2.2617,0;2.5827,.3364,0;-.5,-2.5981,0;-.5,-4.3301,0;-1.5,-2.5981,0;-2.9781,-3.2562,0;0,-3.4641,0;1,-3.4641,0;-2.1691,-1.8549,0;1.6691,.7431,0;2.4781,-.6581,0;-3.0827,-4.2507,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;-2.3552,-.8343,0;-1.8776,-.4042,0;1.4698,-5.3672,0;.9132,-5.6886,0;.0868,-5.6886,0;-.4698,-5.3672,0;1.883,-4.0087,0;1.883,-4.6515,0;-3.5717,-2.3656,0;-3.2372,-1.7861,0;2.7372,.8119,0;3.0717,.2325,0;-.75,-3.0311,0;0,-4.3301,0;-1.25,-2.1651,0;-3.4781,-3.2562,0;.25,-3.0311,0;1.25,-3.0311,0;-3.5394,-4.4541,0;
Duplicates	ChEBI3417_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3417_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3417_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3417_s0_p0.sdf