CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3383_p7 (1217)

Formula C₁₆H₁₈NO₃

MW 272.32

InChIKey XKYSLILSDJBMCU-OKJWYHEJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 1.9299

PSA 43.13

MR 78.2055

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.48085

PM7_Total_Energy_ev -3272.63993

PM7_Electronic_Energy_ev -24121.7313

PM7_Dipole_Debye 8.04369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.713

PM7_LUMO_Energy_ev -3.498

PM7_COSMO_Area_square_ang 274.24

PM7_COSMO_Volue_cubic_ang 313.22

PM7_Electron_Affinity_ev 3.498

PM7_Ionization_Energy_ev 11.713

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -7.6055

PM7_Electronigativity_ev 7.6055

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 7.0412209677419355

OPENEYE_Name (1~{S},12~{R},18~{R},19~{S})-5,7-dioxa-12-azoniapentacyclo[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)CC[NH+]5C2

Canonical_SMILES O[C@@H]1CC=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1C[N@H+]3CC2

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/p+1/fC16H18NO3/h17H/q+1

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/p+1/t12-,15-,16-/m1/s1

AuxInfo 1/1/N:7,10,11,12,1,2,9,13,8,3,4,16,5,6,14,15,17,20,18,19/F:m/rA:38cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/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;s17;/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;-2.5407,-1.5204,0;

Duplicates ChEBI3383_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3383_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3383_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3383_p7.sdf

Formula	C₁₆H₁₈NO₃
MW	272.32
InChIKey	XKYSLILSDJBMCU-OKJWYHEJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	1.9299
PSA	43.13
MR	78.2055
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.48085
PM7_Total_Energy_ev	-3272.63993
PM7_Electronic_Energy_ev	-24121.7313
PM7_Dipole_Debye	8.04369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.713
PM7_LUMO_Energy_ev	-3.498
PM7_COSMO_Area_square_ang	274.24
PM7_COSMO_Volue_cubic_ang	313.22
PM7_Electron_Affinity_ev	3.498
PM7_Ionization_Energy_ev	11.713
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-7.6055
PM7_Electronigativity_ev	7.6055
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	7.0412209677419355
OPENEYE_Name	(1~{S},12~{R},18~{R},19~{S})-5,7-dioxa-12-azoniapentacyclo[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)CC[NH+]5C2
Canonical_SMILES	O[C@@H]1CC=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1C[N@H+]3CC2
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/p+1/fC16H18NO3/h17H/q+1
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/p+1/t12-,15-,16-/m1/s1
AuxInfo	1/1/N:7,10,11,12,1,2,9,13,8,3,4,16,5,6,14,15,17,20,18,19/F:m/rA:38cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/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;s17;/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;-2.5407,-1.5204,0;
Duplicates	ChEBI3383_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3383_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3383_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3383_p7.sdf