CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36057_p0 (11725)

Formula C₁₆H₁₉NO₂

MW 257.33

InChIKey BTBHTKZYHPDQSN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 2.7529

PSA 21.7

MR 76.438

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.17904

PM7_Total_Energy_ev -2997.82543

PM7_Electronic_Energy_ev -22469.504

PM7_Dipole_Debye 1.52198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev 0.019

PM7_COSMO_Area_square_ang 262.35

PM7_COSMO_Volue_cubic_ang 303.08

PM7_Electron_Affinity_ev -0.019

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -4.294

PM7_Electronigativity_ev 4.294

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 2.137541850220264

OPENEYE_Name (1~{R},12~{S},13~{R})-5,7-dioxa-12-azapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9-triene

SMILES c1c2c(cc3c1OCO3)C45CCCCC4N(C2)CC5

Canonical_SMILES C1CC[C@@]23[C@@H](C1)N(CC2)Cc1c3cc2OCOc2c1

InChI 1/C16H19NO2/c1-2-4-16-5-6-17(15(16)3-1)9-11-7-13-14(8-12(11)16)19-10-18-13/h7-8,15H,1-6,9-10H2

InChI_3D 1S/C16H19NO2/c1-2-4-16-5-6-17(15(16)3-1)9-11-7-13-14(8-12(11)16)19-10-18-13/h7-8,15H,1-6,9-10H2/t15-,16-/m1/s1

AuxInfo 1/0/N:8,9,10,11,12,13,1,2,7,14,3,4,5,6,15,16,17,18,19/rA:38cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;s8;s8;s9;;s12;;s10;s4s11s12s15;s7s13s15;s5s14;s6s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-.866,0;-1.5,-.866,0;-.5,-.866,0;-2,-1.7321,0;0,-1.7321,0;-3.0827,-2.9345,0;-2.9781,-1.94,0;2.5827,.3364,0;-1.5,-2.5981,0;-.5,-2.5981,0;-2,-1.7321,0;1.6691,.7431,0;2.4781,-.6581,0;-.25,.433,0;1.25,-2.1651,0;-1.9698,-.695,0;-1.4132,-.3736,0;-1.9698,-.695,0;-1.4132,-.3736,0;-.5868,-.3736,0;-.0302,-.695,0;-2.383,-2.0534,0;-2.383,-1.4107,0;.383,-1.4107,0;.383,-2.0534,0;-3.2372,-3.41,0;-3.5717,-2.8305,0;-3.4781,-1.94,0;-3.0304,-1.4427,0;2.7372,.8119,0;3.0717,.2325,0;-1.75,-3.0311,0;

Duplicates ChEBI36057_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36057_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36057_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36057_p0.sdf

Formula	C₁₆H₁₉NO₂
MW	257.33
InChIKey	BTBHTKZYHPDQSN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	2.7529
PSA	21.7
MR	76.438
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.17904
PM7_Total_Energy_ev	-2997.82543
PM7_Electronic_Energy_ev	-22469.504
PM7_Dipole_Debye	1.52198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	0.019
PM7_COSMO_Area_square_ang	262.35
PM7_COSMO_Volue_cubic_ang	303.08
PM7_Electron_Affinity_ev	-0.019
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-4.294
PM7_Electronigativity_ev	4.294
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	2.137541850220264
OPENEYE_Name	(1~{R},12~{S},13~{R})-5,7-dioxa-12-azapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9-triene
SMILES	c1c2c(cc3c1OCO3)C45CCCCC4N(C2)CC5
Canonical_SMILES	C1CC[C@@]23[C@@H](C1)N(CC2)Cc1c3cc2OCOc2c1
InChI	1/C16H19NO2/c1-2-4-16-5-6-17(15(16)3-1)9-11-7-13-14(8-12(11)16)19-10-18-13/h7-8,15H,1-6,9-10H2
InChI_3D	1S/C16H19NO2/c1-2-4-16-5-6-17(15(16)3-1)9-11-7-13-14(8-12(11)16)19-10-18-13/h7-8,15H,1-6,9-10H2/t15-,16-/m1/s1
AuxInfo	1/0/N:8,9,10,11,12,13,1,2,7,14,3,4,5,6,15,16,17,18,19/rA:38cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;s8;s8;s9;;s12;;s10;s4s11s12s15;s7s13s15;s5s14;s6s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-.866,0;-1.5,-.866,0;-.5,-.866,0;-2,-1.7321,0;0,-1.7321,0;-3.0827,-2.9345,0;-2.9781,-1.94,0;2.5827,.3364,0;-1.5,-2.5981,0;-.5,-2.5981,0;-2,-1.7321,0;1.6691,.7431,0;2.4781,-.6581,0;-.25,.433,0;1.25,-2.1651,0;-1.9698,-.695,0;-1.4132,-.3736,0;-1.9698,-.695,0;-1.4132,-.3736,0;-.5868,-.3736,0;-.0302,-.695,0;-2.383,-2.0534,0;-2.383,-1.4107,0;.383,-1.4107,0;.383,-2.0534,0;-3.2372,-3.41,0;-3.5717,-2.8305,0;-3.4781,-1.94,0;-3.0304,-1.4427,0;2.7372,.8119,0;3.0717,.2325,0;-1.75,-3.0311,0;
Duplicates	ChEBI36057_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36057_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36057_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36057_p0.sdf