CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27795_p7_t0 (7832)

Formula C₁₆H₂₀NO₃

MW 274.34

InChIKey PXWINCSLFXUWBZ-XWWJVXIZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 43

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 0.43

logP 1.7414

PSA 39.97

MR 79.3297

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.84052

PM7_Total_Energy_ev -3299.22309

PM7_Electronic_Energy_ev -25232.21554

PM7_Dipole_Debye 11.3549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.023

PM7_LUMO_Energy_ev -4.115

PM7_COSMO_Area_square_ang 280.15

PM7_COSMO_Volue_cubic_ang 327.36

PM7_Electron_Affinity_ev 4.115

PM7_Ionization_Energy_ev 13.023

PM7_Energy_Gap_ev 8.908

PM7_Global_Hardness_ev 4.454

PM7_Global_Softness_ev 0.224517287831163

PM7_Chemical_Potential_ev -8.569

PM7_Electronigativity_ev 8.569

PM7_Back_Donation_Energy_ev -1.1135

PM7_Electrophilicity_ev 8.242900875617423

OPENEYE_Name (1~{S},10~{S},16~{R})-16-methoxy-5-oxa-10-azoniatetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadeca-2(7),12,14-trien-4-one

SMILES C1=CC(CC23C1=CC[NH+]2CCC4=C3CC(=O)OC4)OC

Canonical_SMILES CO[C@H]1C=CC2=CC[N@H+]3[C@]2(C1)C1=C(CC3)COC(=O)C1

InChI 1/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/p+1/fC16H20NO3/h17H/q+1

InChI_3D 1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/p+1/t13-,16-/m0/s1

AuxInfo 1/1/N:16,1,2,10,3,13,8,9,12,11,6,4,14,5,7,15,17,18,20,19/F:m/rA:40cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;s3;s5s7;s6;s6;;s10;s2s12;s4s5s12;;s8s13s15;d7;s7s11;s14s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;/rC:;-.5,-.866,0;1.6691,.7431,0;1,0,0;1.191,-1.8171,0;1.8601,-2.5602,0;-.0962,-2.976,0;2.5827,.3364,0;.2128,-2.025,0;2.8383,-2.3523,0;1.5511,-3.5113,0;1,-1.7321,0;3.1473,-1.4013,0;0,-1.7321,0;1.5,-.866,0;-2.5842,-2.6726,0;2.4781,-.6581,0;-1.0743,-3.184,0;.5729,-3.7192,0;-1.6445,-2.3306,0;-.25,.433,0;-1,-.866,0;1.5652,1.2322,0;2.7372,.8119,0;3.0717,.2325,0;-.2823,-1.9554,0;.1954,-1.5253,0;3.3334,-2.4219,0;2.8557,-2.852,0;2.0462,-3.5809,0;1.5685,-4.011,0;1.4698,-1.9031,0;.9132,-2.2245,0;3.4551,-1.0073,0;3.5888,-1.636,0;.0868,-2.2245,0;-2.4131,-3.1425,0;-2.7552,-2.2028,0;-3.054,-2.8436,0;2.1066,-.3235,0;

Duplicates ChEBI27795_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27795_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27795_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27795_p7_t0.sdf

Formula	C₁₆H₂₀NO₃
MW	274.34
InChIKey	PXWINCSLFXUWBZ-XWWJVXIZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	43
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	0.43
logP	1.7414
PSA	39.97
MR	79.3297
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.84052
PM7_Total_Energy_ev	-3299.22309
PM7_Electronic_Energy_ev	-25232.21554
PM7_Dipole_Debye	11.3549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.023
PM7_LUMO_Energy_ev	-4.115
PM7_COSMO_Area_square_ang	280.15
PM7_COSMO_Volue_cubic_ang	327.36
PM7_Electron_Affinity_ev	4.115
PM7_Ionization_Energy_ev	13.023
PM7_Energy_Gap_ev	8.908
PM7_Global_Hardness_ev	4.454
PM7_Global_Softness_ev	0.224517287831163
PM7_Chemical_Potential_ev	-8.569
PM7_Electronigativity_ev	8.569
PM7_Back_Donation_Energy_ev	-1.1135
PM7_Electrophilicity_ev	8.242900875617423
OPENEYE_Name	(1~{S},10~{S},16~{R})-16-methoxy-5-oxa-10-azoniatetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadeca-2(7),12,14-trien-4-one
SMILES	C1=CC(CC23C1=CC[NH+]2CCC4=C3CC(=O)OC4)OC
Canonical_SMILES	CO[C@H]1C=CC2=CC[N@H+]3[C@]2(C1)C1=C(CC3)COC(=O)C1
InChI	1/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/p+1/fC16H20NO3/h17H/q+1
InChI_3D	1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/p+1/t13-,16-/m0/s1
AuxInfo	1/1/N:16,1,2,10,3,13,8,9,12,11,6,4,14,5,7,15,17,18,20,19/F:m/rA:40cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;s3;s5s7;s6;s6;;s10;s2s12;s4s5s12;;s8s13s15;d7;s7s11;s14s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;/rC:;-.5,-.866,0;1.6691,.7431,0;1,0,0;1.191,-1.8171,0;1.8601,-2.5602,0;-.0962,-2.976,0;2.5827,.3364,0;.2128,-2.025,0;2.8383,-2.3523,0;1.5511,-3.5113,0;1,-1.7321,0;3.1473,-1.4013,0;0,-1.7321,0;1.5,-.866,0;-2.5842,-2.6726,0;2.4781,-.6581,0;-1.0743,-3.184,0;.5729,-3.7192,0;-1.6445,-2.3306,0;-.25,.433,0;-1,-.866,0;1.5652,1.2322,0;2.7372,.8119,0;3.0717,.2325,0;-.2823,-1.9554,0;.1954,-1.5253,0;3.3334,-2.4219,0;2.8557,-2.852,0;2.0462,-3.5809,0;1.5685,-4.011,0;1.4698,-1.9031,0;.9132,-2.2245,0;3.4551,-1.0073,0;3.5888,-1.636,0;.0868,-2.2245,0;-2.4131,-3.1425,0;-2.7552,-2.2028,0;-3.054,-2.8436,0;2.1066,-.3235,0;
Duplicates	ChEBI27795_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27795_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27795_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27795_p7_t0.sdf