CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179269 (95283)

Formula C₁₅H₁₉NO₄

MW 277.32

InChIKey GUILTLWLDALBNW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 2.549

PSA 89.62

MR 76.0412

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.34143

PM7_Total_Energy_ev -3467.25797

PM7_Electronic_Energy_ev -24210.8256

PM7_Dipole_Debye 5.15135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -0.77

PM7_COSMO_Area_square_ang 297.39

PM7_COSMO_Volue_cubic_ang 330.88

PM7_Electron_Affinity_ev 0.77

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.8505

PM7_Electronigativity_ev 4.8505

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 2.8829004104889107

OPENEYE_Name 5-amino-6-(4-hydroxybutanoyl)-2,2-dimethyl-chroman-4-one

SMILES c1cc2c(c(c1C(=O)CCCO)N)C(=O)CC(O2)(C)C

Canonical_SMILES OCCCC(=O)c1ccc2c(c1N)C(=O)CC(O2)(C)C

InChI 1/C15H19NO4/c1-15(2)8-11(19)13-12(20-15)6-5-9(14(13)16)10(18)4-3-7-17/h5-6,17H,3-4,7-8,16H2,1-2H3

InChI_3D 1S/C15H19NO4/c1-15(2)8-11(19)13-12(20-15)6-5-9(14(13)16)10(18)4-3-7-17/h5-6,17H,3-4,7-8,16H2,1-2H3

AuxInfo 1/0/N:11,12,14,13,1,2,15,9,4,8,7,6,3,5,10,16,20,18,17,19/E:(1,2)/rA:39nCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s3;s4;s7;s9;s10;s10;s8;s13;s14;s5;d7;d8;s6s10;s15;s1;s2;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;/rC:0,1.0057,0;.868,1.5138,0;1.736,-.0012,0;;.868,-.4978,0;1.7374,1.0057,0;2.6026,-.5032,0;-.8653,-.5013,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-1.732,-.0025,0;-2.5988,.4962,0;-3.4655,.995,0;.8675,-1.4978,0;2.5998,-1.5032,0;-.8639,-1.5013,0;2.6052,1.5109,0;-4.3323,1.4937,0;-.4338,1.2544,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-1.4827,.4309,0;-1.9814,-.4359,0;-2.3494,.9296,0;-2.8482,.0629,0;-3.2162,1.4284,0;-3.7149,.5616,0;1.3004,-1.748,0;.4343,-1.7476,0;-4.333,1.9937,0;

Duplicates ChEBI179269

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179269.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179269.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179269.sdf

Formula	C₁₅H₁₉NO₄
MW	277.32
InChIKey	GUILTLWLDALBNW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	2.549
PSA	89.62
MR	76.0412
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.34143
PM7_Total_Energy_ev	-3467.25797
PM7_Electronic_Energy_ev	-24210.8256
PM7_Dipole_Debye	5.15135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-0.77
PM7_COSMO_Area_square_ang	297.39
PM7_COSMO_Volue_cubic_ang	330.88
PM7_Electron_Affinity_ev	0.77
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.8505
PM7_Electronigativity_ev	4.8505
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	2.8829004104889107
OPENEYE_Name	5-amino-6-(4-hydroxybutanoyl)-2,2-dimethyl-chroman-4-one
SMILES	c1cc2c(c(c1C(=O)CCCO)N)C(=O)CC(O2)(C)C
Canonical_SMILES	OCCCC(=O)c1ccc2c(c1N)C(=O)CC(O2)(C)C
InChI	1/C15H19NO4/c1-15(2)8-11(19)13-12(20-15)6-5-9(14(13)16)10(18)4-3-7-17/h5-6,17H,3-4,7-8,16H2,1-2H3
InChI_3D	1S/C15H19NO4/c1-15(2)8-11(19)13-12(20-15)6-5-9(14(13)16)10(18)4-3-7-17/h5-6,17H,3-4,7-8,16H2,1-2H3
AuxInfo	1/0/N:11,12,14,13,1,2,15,9,4,8,7,6,3,5,10,16,20,18,17,19/E:(1,2)/rA:39nCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s3;s4;s7;s9;s10;s10;s8;s13;s14;s5;d7;d8;s6s10;s15;s1;s2;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;/rC:0,1.0057,0;.868,1.5138,0;1.736,-.0012,0;;.868,-.4978,0;1.7374,1.0057,0;2.6026,-.5032,0;-.8653,-.5013,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-1.732,-.0025,0;-2.5988,.4962,0;-3.4655,.995,0;.8675,-1.4978,0;2.5998,-1.5032,0;-.8639,-1.5013,0;2.6052,1.5109,0;-4.3323,1.4937,0;-.4338,1.2544,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-1.4827,.4309,0;-1.9814,-.4359,0;-2.3494,.9296,0;-2.8482,.0629,0;-3.2162,1.4284,0;-3.7149,.5616,0;1.3004,-1.748,0;.4343,-1.7476,0;-4.333,1.9937,0;
Duplicates	ChEBI179269
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179269.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179269.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179269.sdf