CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2433_p7 (596)

Formula C₁₆H₂₄NO₂

MW 262.37

InChIKey NKDOONPOQHRNLY-CRFDLBEKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.9091

PSA 41.74

MR 79.2695

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.01335

PM7_Total_Energy_ev -3060.15653

PM7_Electronic_Energy_ev -25330.18333

PM7_Dipole_Debye 10.29031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.612

PM7_LUMO_Energy_ev -3.575

PM7_COSMO_Area_square_ang 261.69

PM7_COSMO_Volue_cubic_ang 325.31

PM7_Electron_Affinity_ev 3.575

PM7_Ionization_Energy_ev 12.612

PM7_Energy_Gap_ev 9.037

PM7_Global_Hardness_ev 4.5185

PM7_Global_Softness_ev 0.22131238242779683

PM7_Chemical_Potential_ev -8.0935

PM7_Electronigativity_ev 8.0935

PM7_Back_Donation_Energy_ev -1.129625

PM7_Electrophilicity_ev 7.24850528383313

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

SMILES C1=C2C3C(=O)C(CC24C(CCC[NH+]4CC1)C(C3)O)C

Canonical_SMILES O[C@@H]1C[C@@H]2C(=O)[C@@H](C[C@]34[C@@H]1CCC[N@H+]4CCC=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/p+1/fC16H24NO2/h17H/q+1

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/p+1/t10-,11+,13-,14-,16-/m1/s1

AuxInfo 1/1/N:16,4,5,1,6,9,10,7,8,12,11,2,13,14,3,15,17,19,18/F:m/rA:43cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-1,-2.5981,0;

Duplicates ChEBI2433_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2433_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2433_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2433_p7.sdf

Formula	C₁₆H₂₄NO₂
MW	262.37
InChIKey	NKDOONPOQHRNLY-CRFDLBEKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.9091
PSA	41.74
MR	79.2695
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.01335
PM7_Total_Energy_ev	-3060.15653
PM7_Electronic_Energy_ev	-25330.18333
PM7_Dipole_Debye	10.29031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.612
PM7_LUMO_Energy_ev	-3.575
PM7_COSMO_Area_square_ang	261.69
PM7_COSMO_Volue_cubic_ang	325.31
PM7_Electron_Affinity_ev	3.575
PM7_Ionization_Energy_ev	12.612
PM7_Energy_Gap_ev	9.037
PM7_Global_Hardness_ev	4.5185
PM7_Global_Softness_ev	0.22131238242779683
PM7_Chemical_Potential_ev	-8.0935
PM7_Electronigativity_ev	8.0935
PM7_Back_Donation_Energy_ev	-1.129625
PM7_Electrophilicity_ev	7.24850528383313
OPENEYE_Name	(1~{S},6~{S},10~{S},11~{R},13~{S},15~{R})-11-hydroxy-15-methyl-6-azoniatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadec-2-en-14-one
SMILES	C1=C2C3C(=O)C(CC24C(CCC[NH+]4CC1)C(C3)O)C
Canonical_SMILES	O[C@@H]1C[C@@H]2C(=O)[C@@H](C[C@]34[C@@H]1CCC[N@H+]4CCC=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/p+1/fC16H24NO2/h17H/q+1
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/p+1/t10-,11+,13-,14-,16-/m1/s1
AuxInfo	1/1/N:16,4,5,1,6,9,10,7,8,12,11,2,13,14,3,15,17,19,18/F:m/rA:43cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-1,-2.5981,0;
Duplicates	ChEBI2433_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2433_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2433_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2433_p7.sdf