CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31920_p0 (9903)

Formula C₁₅H₁₇NO₃

MW 259.3

InChIKey UAJBMQOTHJIJOI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 1.5339

PSA 61.72

MR 74.6765

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.52376

PM7_Total_Energy_ev -3142.93398

PM7_Electronic_Energy_ev -22978.7384

PM7_Dipole_Debye 4.51059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.693

PM7_LUMO_Energy_ev -0.043

PM7_COSMO_Area_square_ang 256.14

PM7_COSMO_Volue_cubic_ang 298.23

PM7_Electron_Affinity_ev 0.043

PM7_Ionization_Energy_ev 8.693

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -4.368

PM7_Electronigativity_ev 4.368

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 2.2057137572254337

OPENEYE_Name (1~{S},12~{S},14~{R})-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraene-9,14-diol

SMILES c1cc(c2c3c1CNCCC34C=CC(CC4O2)O)O

Canonical_SMILES O[C@H]1C=C[C@@]23[C@H](C1)Oc1c3c(CNCC2)ccc1O

InChI 1/C15H17NO3/c17-10-3-4-15-5-6-16-8-9-1-2-11(18)14(13(9)15)19-12(15)7-10/h1-4,10,12,16-18H,5-8H2

InChI_3D 1S/C15H17NO3/c17-10-3-4-15-5-6-16-8-9-1-2-11(18)14(13(9)15)19-12(15)7-10/h1-4,10,12,16-18H,5-8H2/t10-,12-,15-/m0/s1

AuxInfo 1/0/N:1,2,7,8,10,12,11,9,3,13,6,14,4,5,15,16,19,18,17/rA:36cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;;s10;s7s11;s11;s4s8s10s14;s9s12;s5s14;s6;s13;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s18;s19;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;4.1975,-.7313,0;3.2612,-.38,0;1.3653,.9309,0;3.2219,-.3349,0;3.5889,-2.3529,0;3.1472,.6623,0;4.3613,-1.7178,0;2.6526,-2.0016,0;2.4888,-1.0151,0;2.3209,1.2256,0;1.7651,-2.4622,0;-.5,-2.5981,0;5.3044,-1.3852,0;-.25,.433,0;-1,-.866,0;4.5837,-.4138,0;3.1793,.1133,0;.8709,1.0054,0;1.328,1.4295,0;3.6997,-.1875,0;3.4719,-.7679,0;3.9687,-2.6781,0;3.3346,-2.7834,0;3.3298,1.1277,0;3.6416,.5878,0;4.607,-2.1533,0;3.0389,-1.684,0;2.3954,1.72,0;-.25,-3.0311,0;5.6842,-1.7104,0;

Duplicates ChEBI31920_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31920_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31920_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31920_p0.sdf

Formula	C₁₅H₁₇NO₃
MW	259.3
InChIKey	UAJBMQOTHJIJOI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	1.5339
PSA	61.72
MR	74.6765
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.52376
PM7_Total_Energy_ev	-3142.93398
PM7_Electronic_Energy_ev	-22978.7384
PM7_Dipole_Debye	4.51059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.693
PM7_LUMO_Energy_ev	-0.043
PM7_COSMO_Area_square_ang	256.14
PM7_COSMO_Volue_cubic_ang	298.23
PM7_Electron_Affinity_ev	0.043
PM7_Ionization_Energy_ev	8.693
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-4.368
PM7_Electronigativity_ev	4.368
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	2.2057137572254337
OPENEYE_Name	(1~{S},12~{S},14~{R})-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraene-9,14-diol
SMILES	c1cc(c2c3c1CNCCC34C=CC(CC4O2)O)O
Canonical_SMILES	O[C@H]1C=C[C@@]23[C@H](C1)Oc1c3c(CNCC2)ccc1O
InChI	1/C15H17NO3/c17-10-3-4-15-5-6-16-8-9-1-2-11(18)14(13(9)15)19-12(15)7-10/h1-4,10,12,16-18H,5-8H2
InChI_3D	1S/C15H17NO3/c17-10-3-4-15-5-6-16-8-9-1-2-11(18)14(13(9)15)19-12(15)7-10/h1-4,10,12,16-18H,5-8H2/t10-,12-,15-/m0/s1
AuxInfo	1/0/N:1,2,7,8,10,12,11,9,3,13,6,14,4,5,15,16,19,18,17/rA:36cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;;s10;s7s11;s11;s4s8s10s14;s9s12;s5s14;s6;s13;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s18;s19;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;4.1975,-.7313,0;3.2612,-.38,0;1.3653,.9309,0;3.2219,-.3349,0;3.5889,-2.3529,0;3.1472,.6623,0;4.3613,-1.7178,0;2.6526,-2.0016,0;2.4888,-1.0151,0;2.3209,1.2256,0;1.7651,-2.4622,0;-.5,-2.5981,0;5.3044,-1.3852,0;-.25,.433,0;-1,-.866,0;4.5837,-.4138,0;3.1793,.1133,0;.8709,1.0054,0;1.328,1.4295,0;3.6997,-.1875,0;3.4719,-.7679,0;3.9687,-2.6781,0;3.3346,-2.7834,0;3.3298,1.1277,0;3.6416,.5878,0;4.607,-2.1533,0;3.0389,-1.684,0;2.3954,1.72,0;-.25,-3.0311,0;5.6842,-1.7104,0;
Duplicates	ChEBI31920_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31920_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31920_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31920_p0.sdf