CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2820_s0_p7 (852)

Formula C₁₅H₂₃N₂O₂

MW 263.36

InChIKey JHXYFYGGFKMUPN-UNWDSNBKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 1.4053

PSA 44.98

MR 81.2355

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.048

PM7_Total_Energy_ev -3107.21601

PM7_Electronic_Energy_ev -24401.39394

PM7_Dipole_Debye 9.42299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.879

PM7_LUMO_Energy_ev -3.972

PM7_COSMO_Area_square_ang 273.7

PM7_COSMO_Volue_cubic_ang 324.97

PM7_Electron_Affinity_ev 3.972

PM7_Ionization_Energy_ev 11.879

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -7.9255

PM7_Electronigativity_ev 7.9255

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 7.944043284431516

OPENEYE_Name (1~{R},6~{S},10~{S},15~{R})-6-hydroxy-7-aza-15-azoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-2-en-8-one

SMILES C1=C2C3CC(C(=O)N2C(CC1)O)C4CCCC[NH+]4C3

Canonical_SMILES O[C@H]1CCC=C2N1C(=O)[C@@H]1C[C@@H]2C[N@@H+]2[C@H]1CCCC2

InChI 1/C15H22N2O2/c18-14-6-3-5-12-10-8-11(15(19)17(12)14)13-4-1-2-7-16(13)9-10/h5,10-11,13-14,18H,1-4,6-9H2/p+1/fC15H23N2O2/h16H/q+1

InChI_3D 1S/C15H22N2O2/c18-14-6-3-5-12-10-8-11(15(19)17(12)14)13-4-1-2-7-16(13)9-10/h5,10-11,13-14,18H,1-4,6-9H2/p+1/t10-,11-,13+,14+/m1/s1

AuxInfo 1/1/N:6,7,4,8,1,5,10,9,11,12,13,2,14,15,3,17,16,19,18/F:m/rA:42cCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;;s6;s6;;s7;;s2s9s11;s3s9;s8s13;s5;s2s3s15;s10s11s14;d3;s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s17;/rC:1.5496,-.8954,0;2.0598,-.0019,0;2.0494,1.7695,0;.5159,-.8934,0;;5.6156,2.655,0;6.1356,1.7696,0;4.5867,2.6493,0;3.5826,.8787,0;5.6268,.8787,0;4.0852,-.0094,0;3.0853,.0033,0;3.0749,1.7695,0;4.0856,1.7563,0;.5179,.8914,0;1.5438,.8915,0;4.6057,.871,0;1.5489,2.6352,0;-1.1255,1.4929,0;1.8002,-1.3281,0;.6021,-1.3859,0;.046,-1.0641,0;-.3833,-.3211,0;-.3824,.3221,0;5.5257,3.1469,0;6.0843,2.8292,0;6.5165,2.0935,0;6.5204,1.4504,0;4.1152,2.8156,0;4.6697,3.1424,0;3.9661,1.1996,0;3.9665,.5584,0;6.0976,.7103,0;5.5432,.3857,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0834,-.4967,0;3.0782,2.2695,0;4.5856,1.7612,0;.6051,1.3837,0;-1.2114,1.9854,0;4.8524,1.3059,0;

Duplicates ChEBI2820_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2820_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2820_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2820_s0_p7.sdf

Formula	C₁₅H₂₃N₂O₂
MW	263.36
InChIKey	JHXYFYGGFKMUPN-UNWDSNBKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	1.4053
PSA	44.98
MR	81.2355
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.048
PM7_Total_Energy_ev	-3107.21601
PM7_Electronic_Energy_ev	-24401.39394
PM7_Dipole_Debye	9.42299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.879
PM7_LUMO_Energy_ev	-3.972
PM7_COSMO_Area_square_ang	273.7
PM7_COSMO_Volue_cubic_ang	324.97
PM7_Electron_Affinity_ev	3.972
PM7_Ionization_Energy_ev	11.879
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-7.9255
PM7_Electronigativity_ev	7.9255
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	7.944043284431516
OPENEYE_Name	(1~{R},6~{S},10~{S},15~{R})-6-hydroxy-7-aza-15-azoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-2-en-8-one
SMILES	C1=C2C3CC(C(=O)N2C(CC1)O)C4CCCC[NH+]4C3
Canonical_SMILES	O[C@H]1CCC=C2N1C(=O)[C@@H]1C[C@@H]2C[N@@H+]2[C@H]1CCCC2
InChI	1/C15H22N2O2/c18-14-6-3-5-12-10-8-11(15(19)17(12)14)13-4-1-2-7-16(13)9-10/h5,10-11,13-14,18H,1-4,6-9H2/p+1/fC15H23N2O2/h16H/q+1
InChI_3D	1S/C15H22N2O2/c18-14-6-3-5-12-10-8-11(15(19)17(12)14)13-4-1-2-7-16(13)9-10/h5,10-11,13-14,18H,1-4,6-9H2/p+1/t10-,11-,13+,14+/m1/s1
AuxInfo	1/1/N:6,7,4,8,1,5,10,9,11,12,13,2,14,15,3,17,16,19,18/F:m/rA:42cCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;;s6;s6;;s7;;s2s9s11;s3s9;s8s13;s5;s2s3s15;s10s11s14;d3;s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s17;/rC:1.5496,-.8954,0;2.0598,-.0019,0;2.0494,1.7695,0;.5159,-.8934,0;;5.6156,2.655,0;6.1356,1.7696,0;4.5867,2.6493,0;3.5826,.8787,0;5.6268,.8787,0;4.0852,-.0094,0;3.0853,.0033,0;3.0749,1.7695,0;4.0856,1.7563,0;.5179,.8914,0;1.5438,.8915,0;4.6057,.871,0;1.5489,2.6352,0;-1.1255,1.4929,0;1.8002,-1.3281,0;.6021,-1.3859,0;.046,-1.0641,0;-.3833,-.3211,0;-.3824,.3221,0;5.5257,3.1469,0;6.0843,2.8292,0;6.5165,2.0935,0;6.5204,1.4504,0;4.1152,2.8156,0;4.6697,3.1424,0;3.9661,1.1996,0;3.9665,.5584,0;6.0976,.7103,0;5.5432,.3857,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0834,-.4967,0;3.0782,2.2695,0;4.5856,1.7612,0;.6051,1.3837,0;-1.2114,1.9854,0;4.8524,1.3059,0;
Duplicates	ChEBI2820_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2820_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2820_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2820_s0_p7.sdf