CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31544_p0 (9538)

Formula C₁₆H₂₁NO₃

MW 275.35

InChIKey LBIHNERKYNXGRF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 2.0609

PSA 50.72

MR 79.6195

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.92024

PM7_Total_Energy_ev -3320.10621

PM7_Electronic_Energy_ev -25463.15553

PM7_Dipole_Debye 2.19464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev 0.198

PM7_COSMO_Area_square_ang 281.32

PM7_COSMO_Volue_cubic_ang 328.62

PM7_Electron_Affinity_ev -0.198

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.105

PM7_Electronigativity_ev 4.105

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 1.9580554264466652

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

SMILES c1cc(c2c3c1CNCCC34CCC(CC4O2)O)OC

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]3(CCNC2)CC[C@H](C1)O

InChI 1/C16H21NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-3,11,13,17-18H,4-9H2,1H3

InChI_3D 1S/C16H21NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-3,11,13,17-18H,4-9H2,1H3/t11-,13+,16+/m1/s1

AuxInfo 1/0/N:16,1,2,8,9,10,12,11,7,3,14,6,13,4,5,15,17,19,20,18/rA:41cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;;s10;s11;s8s11;s4s9s10s13;;s7s12;s5s13;s14;s6s16;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s19;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;1.3653,.9309,0;4.1975,-.7313,0;3.2612,-.38,0;3.2219,-.3349,0;3.5889,-2.3529,0;3.1472,.6623,0;2.6526,-2.0016,0;4.3613,-1.7178,0;2.4888,-1.0151,0;-1.5,-2.5981,0;2.3209,1.2256,0;1.7651,-2.4622,0;6.0116,-1.1357,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;.8709,1.0054,0;1.328,1.4295,0;4.2892,-.2398,0;4.6975,-.7363,0;2.8815,-.0548,0;3.5156,.0505,0;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;3.0389,-1.684,0;4.607,-2.1533,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;2.3954,1.72,0;6.3914,-1.4609,0;

Duplicates ChEBI31544_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31544_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31544_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31544_p0.sdf

Formula	C₁₆H₂₁NO₃
MW	275.35
InChIKey	LBIHNERKYNXGRF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	2.0609
PSA	50.72
MR	79.6195
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.92024
PM7_Total_Energy_ev	-3320.10621
PM7_Electronic_Energy_ev	-25463.15553
PM7_Dipole_Debye	2.19464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	0.198
PM7_COSMO_Area_square_ang	281.32
PM7_COSMO_Volue_cubic_ang	328.62
PM7_Electron_Affinity_ev	-0.198
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.105
PM7_Electronigativity_ev	4.105
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	1.9580554264466652
OPENEYE_Name	(1~{R},12~{S},14~{R})-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9-trien-14-ol
SMILES	c1cc(c2c3c1CNCCC34CCC(CC4O2)O)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]3(CCNC2)CC[C@H](C1)O
InChI	1/C16H21NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-3,11,13,17-18H,4-9H2,1H3
InChI_3D	1S/C16H21NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-3,11,13,17-18H,4-9H2,1H3/t11-,13+,16+/m1/s1
AuxInfo	1/0/N:16,1,2,8,9,10,12,11,7,3,14,6,13,4,5,15,17,19,20,18/rA:41cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;;s10;s11;s8s11;s4s9s10s13;;s7s12;s5s13;s14;s6s16;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s19;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;1.3653,.9309,0;4.1975,-.7313,0;3.2612,-.38,0;3.2219,-.3349,0;3.5889,-2.3529,0;3.1472,.6623,0;2.6526,-2.0016,0;4.3613,-1.7178,0;2.4888,-1.0151,0;-1.5,-2.5981,0;2.3209,1.2256,0;1.7651,-2.4622,0;6.0116,-1.1357,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;.8709,1.0054,0;1.328,1.4295,0;4.2892,-.2398,0;4.6975,-.7363,0;2.8815,-.0548,0;3.5156,.0505,0;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;3.0389,-1.684,0;4.607,-2.1533,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;2.3954,1.72,0;6.3914,-1.4609,0;
Duplicates	ChEBI31544_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31544_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31544_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31544_p0.sdf