CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2433_p0 (595)

Formula C₁₆H₂₃NO₂

MW 261.36

InChIKey NKDOONPOQHRNLY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.6949

PSA 40.54

MR 78.3068

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.05782

PM7_Total_Energy_ev -3052.78488

PM7_Electronic_Energy_ev -24904.70068

PM7_Dipole_Debye 2.73402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev 0.927

PM7_COSMO_Area_square_ang 260.64

PM7_COSMO_Volue_cubic_ang 321.72

PM7_Electron_Affinity_ev -0.927

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 9.419

PM7_Global_Hardness_ev 4.7095

PM7_Global_Softness_ev 0.21233676611105212

PM7_Chemical_Potential_ev -3.7825

PM7_Electronigativity_ev 3.7825

PM7_Back_Donation_Energy_ev -1.177375

PM7_Electrophilicity_ev 1.5189835704427221

OPENEYE_Name (1~{S},6~{S},10~{S},11~{R},13~{S},15~{R})-11-hydroxy-15-methyl-6-azatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadec-2-en-14-one

SMILES C1=C2C3C(=O)C(CC24C(CCCN4CC1)C(C3)O)C

Canonical_SMILES O[C@@H]1C[C@@H]2C(=O)[C@@H](C[C@]34[C@@H]1CCCN4CCC=C23)C

InChI 1/C16H23NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-14,18H,2-3,5-9H2,1H3

InChI_3D 1S/C16H23NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-14,18H,2-3,5-9H2,1H3/t10-,11+,13-,14-,16-/m1/s1

AuxInfo 1/0/N:16,4,5,1,6,9,10,7,8,12,11,2,13,14,3,15,17,19,18/rA:42cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;;s4;s5;s2s3s7;s3s8;s6;s7s13;s2s8s13;s12;s9s10s15;d3;s14;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s19;/rC:;-.5,-.866,0;-2,-1.7321,0;1,-3.4641,0;1,-3.4641,0;1.5,-2.5981,0;1,0,0;-.5,-2.5981,0;0,-3.4641,0;0,-3.4641,0;-1.5,-.866,0;-1.5,-2.5981,0;1,-1.7321,0;1.5,-.866,0;0,-1.7321,0;-3.1445,-3.1966,0;-.5,-2.5981,0;-3,-1.7321,0;2.8406,.2589,0;-.25,.433,0;1.4698,-3.6351,0;.9132,-3.9565,0;1.4698,-3.6351,0;.9132,-3.9565,0;1.883,-2.2767,0;1.883,-2.9195,0;.9132,.4924,0;1.4698,.171,0;-.0302,-2.7691,0;-.5868,-3.0905,0;.0868,-3.9565,0;-.4698,-3.6351,0;.0868,-3.9565,0;-.4698,-3.6351,0;-1.25,-.433,0;-1.4132,-3.0905,0;.75,-1.299,0;1.883,-1.1874,0;-2.9735,-3.6665,0;-3.3155,-2.7268,0;-3.6143,-3.3676,0;3.3104,.0878,0;

Duplicates ChEBI2433_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2433_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2433_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2433_p0.sdf

Formula	C₁₆H₂₃NO₂
MW	261.36
InChIKey	NKDOONPOQHRNLY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.6949
PSA	40.54
MR	78.3068
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.05782
PM7_Total_Energy_ev	-3052.78488
PM7_Electronic_Energy_ev	-24904.70068
PM7_Dipole_Debye	2.73402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	0.927
PM7_COSMO_Area_square_ang	260.64
PM7_COSMO_Volue_cubic_ang	321.72
PM7_Electron_Affinity_ev	-0.927
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	9.419
PM7_Global_Hardness_ev	4.7095
PM7_Global_Softness_ev	0.21233676611105212
PM7_Chemical_Potential_ev	-3.7825
PM7_Electronigativity_ev	3.7825
PM7_Back_Donation_Energy_ev	-1.177375
PM7_Electrophilicity_ev	1.5189835704427221
OPENEYE_Name	(1~{S},6~{S},10~{S},11~{R},13~{S},15~{R})-11-hydroxy-15-methyl-6-azatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadec-2-en-14-one
SMILES	C1=C2C3C(=O)C(CC24C(CCCN4CC1)C(C3)O)C
Canonical_SMILES	O[C@@H]1C[C@@H]2C(=O)[C@@H](C[C@]34[C@@H]1CCCN4CCC=C23)C
InChI	1/C16H23NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-14,18H,2-3,5-9H2,1H3
InChI_3D	1S/C16H23NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-14,18H,2-3,5-9H2,1H3/t10-,11+,13-,14-,16-/m1/s1
AuxInfo	1/0/N:16,4,5,1,6,9,10,7,8,12,11,2,13,14,3,15,17,19,18/rA:42cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;;s4;s5;s2s3s7;s3s8;s6;s7s13;s2s8s13;s12;s9s10s15;d3;s14;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s19;/rC:;-.5,-.866,0;-2,-1.7321,0;1,-3.4641,0;1,-3.4641,0;1.5,-2.5981,0;1,0,0;-.5,-2.5981,0;0,-3.4641,0;0,-3.4641,0;-1.5,-.866,0;-1.5,-2.5981,0;1,-1.7321,0;1.5,-.866,0;0,-1.7321,0;-3.1445,-3.1966,0;-.5,-2.5981,0;-3,-1.7321,0;2.8406,.2589,0;-.25,.433,0;1.4698,-3.6351,0;.9132,-3.9565,0;1.4698,-3.6351,0;.9132,-3.9565,0;1.883,-2.2767,0;1.883,-2.9195,0;.9132,.4924,0;1.4698,.171,0;-.0302,-2.7691,0;-.5868,-3.0905,0;.0868,-3.9565,0;-.4698,-3.6351,0;.0868,-3.9565,0;-.4698,-3.6351,0;-1.25,-.433,0;-1.4132,-3.0905,0;.75,-1.299,0;1.883,-1.1874,0;-2.9735,-3.6665,0;-3.3155,-2.7268,0;-3.6143,-3.3676,0;3.3104,.0878,0;
Duplicates	ChEBI2433_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2433_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2433_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2433_p0.sdf