CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34705_p7_t0 (11184)

Formula C₁₆H₂₂NO₃

MW 276.35

InChIKey ALSKYCOJJPXPFS-KCIGFBQHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 1.9654

PSA 39.97

MR 79.8037

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.66911

PM7_Total_Energy_ev -3327.30762

PM7_Electronic_Energy_ev -26013.57062

PM7_Dipole_Debye 10.27455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.084

PM7_LUMO_Energy_ev -3.803

PM7_COSMO_Area_square_ang 285.05

PM7_COSMO_Volue_cubic_ang 337.69

PM7_Electron_Affinity_ev 3.803

PM7_Ionization_Energy_ev 13.084

PM7_Energy_Gap_ev 9.281

PM7_Global_Hardness_ev 4.6405

PM7_Global_Softness_ev 0.21549402004094387

PM7_Chemical_Potential_ev -8.4435

PM7_Electronigativity_ev 8.4435

PM7_Back_Donation_Energy_ev -1.160125

PM7_Electrophilicity_ev 7.681574426247171

OPENEYE_Name (1~{S},10~{R},16~{S})-16-methoxy-5-oxa-10-azoniatetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadeca-2(7),13-dien-4-one

SMILES C1=C2CC[NH+]3C2(C4=C(CC3)COC(=O)C4)CC(C1)OC

Canonical_SMILES CO[C@H]1CC=C2[C@]3(C1)[N@H+](CC2)CCC1=C3CC(=O)OC1

InChI 1/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/p+1/fC16H22NO3/h17H/q+1

InChI_3D 1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/p+1/t13-,16-/m0/s1

AuxInfo 1/1/N:16,1,6,9,8,13,12,7,11,10,4,2,14,3,5,15,17,18,20,19/F:m/rA:42cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s3s5;s2;s4;s4;;s8;s9;s6s11;s2s3s11;;s12s13s15;d5;s5s10;s14s16;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;/rC:;-.5,-.866,0;.9781,-1.94,0;1.2872,-2.891,0;2.6254,-1.4047,0;1,0,0;1.6473,-1.1968,0;-1.4781,-1.0739,0;.618,-3.6342,0;2.2653,-3.0989,0;1,-1.732,0;-1.5827,-2.0685,0;-.3601,-3.4263,0;1.5,-.866,0;0,-1.7321,0;3.6066,.9016,0;-.6691,-2.4752,0;3.2946,-.6616,0;2.9344,-2.3558,0;2.8406,.2589,0;-.25,.433,0;.9132,.4924,0;1.4698,.171,0;1.2233,-.9319,0;1.8346,-.7332,0;-1.9781,-1.0739,0;-1.5304,-.5767,0;1.0421,-3.8991,0;.4307,-4.0978,0;2.6893,-3.3639,0;2.078,-3.5625,0;1.4698,-1.9031,0;.9132,-2.2245,0;-1.7372,-2.544,0;-2.0717,-1.9645,0;-.3776,-3.9259,0;-.8552,-3.4958,0;1.883,-1.1874,0;3.2852,1.2847,0;3.928,.5186,0;3.9896,1.223,0;-.7731,-1.9861,0;

Duplicates ChEBI34705_p7_t0;ChEBI182188_m2_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34705_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34705_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34705_p7_t0.sdf

Formula	C₁₆H₂₂NO₃
MW	276.35
InChIKey	ALSKYCOJJPXPFS-KCIGFBQHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	1.9654
PSA	39.97
MR	79.8037
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.66911
PM7_Total_Energy_ev	-3327.30762
PM7_Electronic_Energy_ev	-26013.57062
PM7_Dipole_Debye	10.27455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.084
PM7_LUMO_Energy_ev	-3.803
PM7_COSMO_Area_square_ang	285.05
PM7_COSMO_Volue_cubic_ang	337.69
PM7_Electron_Affinity_ev	3.803
PM7_Ionization_Energy_ev	13.084
PM7_Energy_Gap_ev	9.281
PM7_Global_Hardness_ev	4.6405
PM7_Global_Softness_ev	0.21549402004094387
PM7_Chemical_Potential_ev	-8.4435
PM7_Electronigativity_ev	8.4435
PM7_Back_Donation_Energy_ev	-1.160125
PM7_Electrophilicity_ev	7.681574426247171
OPENEYE_Name	(1~{S},10~{R},16~{S})-16-methoxy-5-oxa-10-azoniatetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadeca-2(7),13-dien-4-one
SMILES	C1=C2CC[NH+]3C2(C4=C(CC3)COC(=O)C4)CC(C1)OC
Canonical_SMILES	CO[C@H]1CC=C2[C@]3(C1)[N@H+](CC2)CCC1=C3CC(=O)OC1
InChI	1/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/p+1/fC16H22NO3/h17H/q+1
InChI_3D	1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/p+1/t13-,16-/m0/s1
AuxInfo	1/1/N:16,1,6,9,8,13,12,7,11,10,4,2,14,3,5,15,17,18,20,19/F:m/rA:42cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s3s5;s2;s4;s4;;s8;s9;s6s11;s2s3s11;;s12s13s15;d5;s5s10;s14s16;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;/rC:;-.5,-.866,0;.9781,-1.94,0;1.2872,-2.891,0;2.6254,-1.4047,0;1,0,0;1.6473,-1.1968,0;-1.4781,-1.0739,0;.618,-3.6342,0;2.2653,-3.0989,0;1,-1.732,0;-1.5827,-2.0685,0;-.3601,-3.4263,0;1.5,-.866,0;0,-1.7321,0;3.6066,.9016,0;-.6691,-2.4752,0;3.2946,-.6616,0;2.9344,-2.3558,0;2.8406,.2589,0;-.25,.433,0;.9132,.4924,0;1.4698,.171,0;1.2233,-.9319,0;1.8346,-.7332,0;-1.9781,-1.0739,0;-1.5304,-.5767,0;1.0421,-3.8991,0;.4307,-4.0978,0;2.6893,-3.3639,0;2.078,-3.5625,0;1.4698,-1.9031,0;.9132,-2.2245,0;-1.7372,-2.544,0;-2.0717,-1.9645,0;-.3776,-3.9259,0;-.8552,-3.4958,0;1.883,-1.1874,0;3.2852,1.2847,0;3.928,.5186,0;3.9896,1.223,0;-.7731,-1.9861,0;
Duplicates	ChEBI34705_p7_t0;ChEBI182188_m2_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34705_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34705_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34705_p7_t0.sdf