CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3383_p0 (1216)

Formula C₁₆H₁₇NO₃

MW 271.32

InChIKey XKYSLILSDJBMCU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 1.7157

PSA 41.93

MR 77.2428

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.08931

PM7_Total_Energy_ev -3265.15989

PM7_Electronic_Energy_ev -23705.54581

PM7_Dipole_Debye 1.53525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 272.39

PM7_COSMO_Volue_cubic_ang 309.36

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev -4.1825

PM7_Electronigativity_ev 4.1825

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 2.0286798388032006

OPENEYE_Name (1~{S},12~{R},18~{R},19~{S})-5,7-dioxa-12-azapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9,15-tetraen-18-ol

SMILES c1c2c(cc3c1OCO3)C4C5C(=CCC4O)CCN5C2

Canonical_SMILES O[C@@H]1CC=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2

InChI 1/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2

InChI_3D 1S/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1

AuxInfo 1/0/N:7,10,11,12,1,2,9,13,8,3,4,16,5,6,14,15,17,20,18,19/rA:37cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;s7;s8;s11;;s4;s8s14;s10s14;s9s12s15;s5s13;s6s13;s16;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;/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;-.5,-4.3301,0;-2.9781,-3.2562,0;-3.0827,-2.2617,0;2.5827,.3364,0;-.5,-2.5981,0;-1.5,-2.5981,0;0,-3.4641,0;-2.1691,-1.8549,0;1.6691,.7431,0;2.4781,-.6581,0;1.3406,-4.589,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;-2.3552,-.8343,0;-1.8776,-.4042,0;-.0302,-4.5011,0;-.5868,-4.8225,0;-3.0304,-3.7535,0;-3.4781,-3.2562,0;-3.5718,-2.3656,0;-3.2372,-1.7861,0;2.7372,.8119,0;3.0717,.2325,0;-.75,-3.0311,0;-1.25,-2.1651,0;.383,-3.1427,0;1.8104,-4.418,0;

Duplicates ChEBI3383_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3383_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3383_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3383_p0.sdf

Formula	C₁₆H₁₇NO₃
MW	271.32
InChIKey	XKYSLILSDJBMCU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	1.7157
PSA	41.93
MR	77.2428
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.08931
PM7_Total_Energy_ev	-3265.15989
PM7_Electronic_Energy_ev	-23705.54581
PM7_Dipole_Debye	1.53525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	272.39
PM7_COSMO_Volue_cubic_ang	309.36
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	-4.1825
PM7_Electronigativity_ev	4.1825
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	2.0286798388032006
OPENEYE_Name	(1~{S},12~{R},18~{R},19~{S})-5,7-dioxa-12-azapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9,15-tetraen-18-ol
SMILES	c1c2c(cc3c1OCO3)C4C5C(=CCC4O)CCN5C2
Canonical_SMILES	O[C@@H]1CC=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2
InChI	1/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2
InChI_3D	1S/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1
AuxInfo	1/0/N:7,10,11,12,1,2,9,13,8,3,4,16,5,6,14,15,17,20,18,19/rA:37cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;s7;s8;s11;;s4;s8s14;s10s14;s9s12s15;s5s13;s6s13;s16;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;/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;-.5,-4.3301,0;-2.9781,-3.2562,0;-3.0827,-2.2617,0;2.5827,.3364,0;-.5,-2.5981,0;-1.5,-2.5981,0;0,-3.4641,0;-2.1691,-1.8549,0;1.6691,.7431,0;2.4781,-.6581,0;1.3406,-4.589,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;-2.3552,-.8343,0;-1.8776,-.4042,0;-.0302,-4.5011,0;-.5868,-4.8225,0;-3.0304,-3.7535,0;-3.4781,-3.2562,0;-3.5718,-2.3656,0;-3.2372,-1.7861,0;2.7372,.8119,0;3.0717,.2325,0;-.75,-3.0311,0;-1.25,-2.1651,0;.383,-3.1427,0;1.8104,-4.418,0;
Duplicates	ChEBI3383_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3383_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3383_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3383_p0.sdf