CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182300_s0 (97486)

Formula C₁₅H₁₇NO₄

MW 275.3

InChIKey RYJWSNUDETVRFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 1.6051

PSA 75.63

MR 74.643

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.47478

PM7_Total_Energy_ev -3438.42324

PM7_Electronic_Energy_ev -22465.86919

PM7_Dipole_Debye 6.04351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 312.4

PM7_COSMO_Volue_cubic_ang 333.84

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 2.6849309484193014

OPENEYE_Name 4-[[(2~{R},3~{S})-2-[(~{E},3~{S})-3-hydroxybut-1-enyl]-5-oxo-tetrahydrofuran-3-yl]amino]benzaldehyde

SMILES c1cc(ccc1C=O)NC2CC(=O)OC2C=CC(C)O

Canonical_SMILES O=Cc1ccc(cc1)N[C@H]1CC(=O)O[C@@H]1/C=C/[C@@H](O)C

InChI 1/C15H17NO4/c1-10(18)2-7-14-13(8-15(19)20-14)16-12-5-3-11(9-17)4-6-12/h2-7,9-10,13-14,16,18H,8H2,1H3

InChI_3D 1S/C15H17NO4/c1-10(18)2-7-14-13(8-15(19)20-14)16-12-5-3-11(9-17)4-6-12/h2-7,9-10,13-14,16,18H,8H2,1H3/b7-2+/t10-,13-,14+/m0/s1

AuxInfo 1/0/N:14,10,1,2,3,4,9,11,8,15,5,6,13,12,7,16,18,20,17,19/E:(3,4)(5,6)/rA:37cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;w9;s7;s9;s11s12;;s10s14;s6s13;d7;d8;s7s12;s15;s1;s2;s3;s4;s8;s9;s10;s11;s11;s12;s13;s14;s14;s14;s15;s16;s20;/rC:2.6599,-3.0245,0;4.3108,-2.491,0;2.3508,-2.068,0;4.0017,-1.5345,0;3.6383,-3.2312,0;3.0202,-1.3182,0;-.3065,.9518,0;3.9458,-4.1827,0;1.8142,1.8173,0;2.8142,1.8162,0;;1.3133,.9518,0;1.0015,0,0;3.8161,3.5472,0;3.3151,2.6817,0;2.7127,-.3666,0;-1.2577,1.2604,0;3.2755,-4.9248,0;.5008,1.5426,0;4.1806,2.1808,0;2.3253,-3.396,0;4.7996,-2.5965,0;1.8616,-1.9647,0;4.338,-1.1645,0;4.4347,-4.2874,0;1.5647,2.2506,0;3.0638,1.3829,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;4.2488,3.2968,0;3.3833,3.7977,0;4.0665,3.98,0;2.8824,2.9322,0;3.0478,.0044,0;4.1801,1.6808,0;

Duplicates ChEBI182300_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182300_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182300_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182300_s0.sdf

Formula	C₁₅H₁₇NO₄
MW	275.3
InChIKey	RYJWSNUDETVRFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	1.6051
PSA	75.63
MR	74.643
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.47478
PM7_Total_Energy_ev	-3438.42324
PM7_Electronic_Energy_ev	-22465.86919
PM7_Dipole_Debye	6.04351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	312.4
PM7_COSMO_Volue_cubic_ang	333.84
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	2.6849309484193014
OPENEYE_Name	4-[[(2~{R},3~{S})-2-[(~{E},3~{S})-3-hydroxybut-1-enyl]-5-oxo-tetrahydrofuran-3-yl]amino]benzaldehyde
SMILES	c1cc(ccc1C=O)NC2CC(=O)OC2C=CC(C)O
Canonical_SMILES	O=Cc1ccc(cc1)N[C@H]1CC(=O)O[C@@H]1/C=C/[C@@H](O)C
InChI	1/C15H17NO4/c1-10(18)2-7-14-13(8-15(19)20-14)16-12-5-3-11(9-17)4-6-12/h2-7,9-10,13-14,16,18H,8H2,1H3
InChI_3D	1S/C15H17NO4/c1-10(18)2-7-14-13(8-15(19)20-14)16-12-5-3-11(9-17)4-6-12/h2-7,9-10,13-14,16,18H,8H2,1H3/b7-2+/t10-,13-,14+/m0/s1
AuxInfo	1/0/N:14,10,1,2,3,4,9,11,8,15,5,6,13,12,7,16,18,20,17,19/E:(3,4)(5,6)/rA:37cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;w9;s7;s9;s11s12;;s10s14;s6s13;d7;d8;s7s12;s15;s1;s2;s3;s4;s8;s9;s10;s11;s11;s12;s13;s14;s14;s14;s15;s16;s20;/rC:2.6599,-3.0245,0;4.3108,-2.491,0;2.3508,-2.068,0;4.0017,-1.5345,0;3.6383,-3.2312,0;3.0202,-1.3182,0;-.3065,.9518,0;3.9458,-4.1827,0;1.8142,1.8173,0;2.8142,1.8162,0;;1.3133,.9518,0;1.0015,0,0;3.8161,3.5472,0;3.3151,2.6817,0;2.7127,-.3666,0;-1.2577,1.2604,0;3.2755,-4.9248,0;.5008,1.5426,0;4.1806,2.1808,0;2.3253,-3.396,0;4.7996,-2.5965,0;1.8616,-1.9647,0;4.338,-1.1645,0;4.4347,-4.2874,0;1.5647,2.2506,0;3.0638,1.3829,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;4.2488,3.2968,0;3.3833,3.7977,0;4.0665,3.98,0;2.8824,2.9322,0;3.0478,.0044,0;4.1801,1.6808,0;
Duplicates	ChEBI182300_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182300_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182300_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182300_s0.sdf