CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2985 (953)

Formula C₁₆H₁₉NO₄

MW 289.33

InChIKey VPNKCPHNFBSHAP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 1.6215

PSA 60.69

MR 80.9268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.21117

PM7_Total_Energy_ev -3588.34402

PM7_Electronic_Energy_ev -26267.758

PM7_Dipole_Debye 5.5251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.299

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 301.52

PM7_COSMO_Volue_cubic_ang 343.11

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 8.299

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -4.3535

PM7_Electronigativity_ev 4.3535

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 2.4018454251679127

OPENEYE_Name (2~{R})-2-(1-hydroxy-1-methyl-ethyl)-8-methoxy-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-4-one

SMILES c1cc2c(c(c1)OC)n(c3c(c2=O)CC(O3)C(C)(C)O)C

Canonical_SMILES COc1cccc2c1n(C)c1c(c2=O)C[C@@H](O1)C(O)(C)C

InChI 1/C16H19NO4/c1-16(2,19)12-8-10-14(18)9-6-5-7-11(20-4)13(9)17(3)15(10)21-12/h5-7,12,19H,8H2,1-4H3

InChI_3D 1S/C16H19NO4/c1-16(2,19)12-8-10-14(18)9-6-5-7-11(20-4)13(9)17(3)15(10)21-12/h5-7,12,19H,8H2,1-4H3/t12-/m1/s1

AuxInfo 1/0/N:12,13,14,15,1,2,3,10,4,8,6,11,5,7,9,16,17,18,20,21,19/E:(1,2)/rA:40cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s7;d8;s8;s10;;;;;s11s12s13;s5s9s14;d7;s9s11;s16;s6s15;s1;s2;s3;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;/rC:;.8671,-.5065,0;.0051,1.0096,0;1.744,-.0048,0;1.7499,1.0008,0;.8772,1.5129,0;2.6071,-.5099,0;3.4868,-.0107,0;3.4876,.9907,0;4.4389,-.3208,0;5.0282,.4889,0;5.6609,2.4026,0;6.9981,.9154,0;2.6233,2.5014,0;.0166,3.016,0;6.3295,1.659,0;2.6189,1.5014,0;2.6004,-1.5099,0;4.4402,1.2993,0;7.0731,2.3276,0;.8808,2.5129,0;-.4343,-.2478,0;.8649,-1.0065,0;-.4273,1.2607,0;4.8717,-.5711,0;4.2352,-.7774,0;5.3995,.1541,0;5.2891,2.0683,0;5.3266,2.7744,0;6.0327,2.7369,0;7.3699,1.2497,0;7.3324,.5436,0;6.6263,.5811,0;3.1233,2.4992,0;2.1233,2.5036,0;2.6255,3.0014,0;-.235,2.5839,0;.2682,3.4481,0;-.4155,3.2676,0;6.9695,2.8167,0;

Duplicates ChEBI2985

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2985.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2985.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2985.sdf

Formula	C₁₆H₁₉NO₄
MW	289.33
InChIKey	VPNKCPHNFBSHAP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	1.6215
PSA	60.69
MR	80.9268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.21117
PM7_Total_Energy_ev	-3588.34402
PM7_Electronic_Energy_ev	-26267.758
PM7_Dipole_Debye	5.5251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.299
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	301.52
PM7_COSMO_Volue_cubic_ang	343.11
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	8.299
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-4.3535
PM7_Electronigativity_ev	4.3535
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	2.4018454251679127
OPENEYE_Name	(2~{R})-2-(1-hydroxy-1-methyl-ethyl)-8-methoxy-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-4-one
SMILES	c1cc2c(c(c1)OC)n(c3c(c2=O)CC(O3)C(C)(C)O)C
Canonical_SMILES	COc1cccc2c1n(C)c1c(c2=O)C[C@@H](O1)C(O)(C)C
InChI	1/C16H19NO4/c1-16(2,19)12-8-10-14(18)9-6-5-7-11(20-4)13(9)17(3)15(10)21-12/h5-7,12,19H,8H2,1-4H3
InChI_3D	1S/C16H19NO4/c1-16(2,19)12-8-10-14(18)9-6-5-7-11(20-4)13(9)17(3)15(10)21-12/h5-7,12,19H,8H2,1-4H3/t12-/m1/s1
AuxInfo	1/0/N:12,13,14,15,1,2,3,10,4,8,6,11,5,7,9,16,17,18,20,21,19/E:(1,2)/rA:40cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s7;d8;s8;s10;;;;;s11s12s13;s5s9s14;d7;s9s11;s16;s6s15;s1;s2;s3;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;/rC:;.8671,-.5065,0;.0051,1.0096,0;1.744,-.0048,0;1.7499,1.0008,0;.8772,1.5129,0;2.6071,-.5099,0;3.4868,-.0107,0;3.4876,.9907,0;4.4389,-.3208,0;5.0282,.4889,0;5.6609,2.4026,0;6.9981,.9154,0;2.6233,2.5014,0;.0166,3.016,0;6.3295,1.659,0;2.6189,1.5014,0;2.6004,-1.5099,0;4.4402,1.2993,0;7.0731,2.3276,0;.8808,2.5129,0;-.4343,-.2478,0;.8649,-1.0065,0;-.4273,1.2607,0;4.8717,-.5711,0;4.2352,-.7774,0;5.3995,.1541,0;5.2891,2.0683,0;5.3266,2.7744,0;6.0327,2.7369,0;7.3699,1.2497,0;7.3324,.5436,0;6.6263,.5811,0;3.1233,2.4992,0;2.1233,2.5036,0;2.6255,3.0014,0;-.235,2.5839,0;.2682,3.4481,0;-.4155,3.2676,0;6.9695,2.8167,0;
Duplicates	ChEBI2985
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2985.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2985.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2985.sdf