CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2438 (600)

Formula C₁₇H₁₇NO₃

MW 283.33

InChIKey GARIOWCJZYSSOE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.7225

PSA 44.37

MR 84.488

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.44988

PM7_Total_Energy_ev -3388.1067

PM7_Electronic_Energy_ev -24330.81354

PM7_Dipole_Debye 5.7542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.29

PM7_LUMO_Energy_ev -0.264

PM7_COSMO_Area_square_ang 305.86

PM7_COSMO_Volue_cubic_ang 341

PM7_Electron_Affinity_ev 0.264

PM7_Ionization_Energy_ev 8.29

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -4.277

PM7_Electronigativity_ev 4.277

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 2.279183777722402

OPENEYE_Name 7-methoxy-9-(3-methylbut-2-enyl)furo[2,3-b]quinolin-4-one

SMILES c1cc(cc2c1c(=O)c3ccoc3n2CC=C(C)C)OC

Canonical_SMILES COc1ccc2c(c1)n(CC=C(C)C)c1c(c2=O)cco1

InChI 1/C17H17NO3/c1-11(2)6-8-18-15-10-12(20-3)4-5-13(15)16(19)14-7-9-21-17(14)18/h4-7,9-10H,8H2,1-3H3

InChI_3D 1S/C17H17NO3/c1-11(2)6-8-18-15-10-12(20-3)4-5-13(15)16(19)14-7-9-21-17(14)18/h4-7,9-10H,8H2,1-3H3

AuxInfo 1/0/N:14,15,16,2,1,12,3,17,5,4,13,9,6,7,8,11,10,18,19,21,20/E:(1,2)/rA:38nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;s4d6;s2d4;d7;s6s7;;d12;s13;s13;;s12;s8s10s17;d11;s5s10;s9s16;s1;s2;s3;s4;s5;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:.8671,-.5065,0;;4.4389,-.3208,0;.8772,1.5129,0;5.0282,.4889,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;.0051,1.0096,0;3.4876,.9907,0;2.6071,-.5099,0;2.6277,3.5014,0;1.7639,4.0052,0;1.7683,5.0052,0;.8957,3.509,0;-1.7269,1.0141,0;2.6233,2.5014,0;2.6189,1.5014,0;2.6004,-1.5099,0;4.4402,1.2993,0;-.8596,1.5119,0;.8649,-1.0065,0;-.4343,-.2478,0;4.593,-.7964,0;.879,2.0129,0;5.5282,.4885,0;3.0618,3.7495,0;2.2683,5.003,0;1.2683,5.0074,0;1.7706,5.5052,0;.6476,3.9431,0;1.1438,3.0749,0;.4616,3.2609,0;-1.4781,.5805,0;-1.9758,1.4478,0;-2.1606,.7653,0;3.1233,2.4992,0;2.1233,2.5036,0;

Duplicates ChEBI2438

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2438.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2438.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2438.sdf

Formula	C₁₇H₁₇NO₃
MW	283.33
InChIKey	GARIOWCJZYSSOE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.7225
PSA	44.37
MR	84.488
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.44988
PM7_Total_Energy_ev	-3388.1067
PM7_Electronic_Energy_ev	-24330.81354
PM7_Dipole_Debye	5.7542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.29
PM7_LUMO_Energy_ev	-0.264
PM7_COSMO_Area_square_ang	305.86
PM7_COSMO_Volue_cubic_ang	341
PM7_Electron_Affinity_ev	0.264
PM7_Ionization_Energy_ev	8.29
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-4.277
PM7_Electronigativity_ev	4.277
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	2.279183777722402
OPENEYE_Name	7-methoxy-9-(3-methylbut-2-enyl)furo[2,3-b]quinolin-4-one
SMILES	c1cc(cc2c1c(=O)c3ccoc3n2CC=C(C)C)OC
Canonical_SMILES	COc1ccc2c(c1)n(CC=C(C)C)c1c(c2=O)cco1
InChI	1/C17H17NO3/c1-11(2)6-8-18-15-10-12(20-3)4-5-13(15)16(19)14-7-9-21-17(14)18/h4-7,9-10H,8H2,1-3H3
InChI_3D	1S/C17H17NO3/c1-11(2)6-8-18-15-10-12(20-3)4-5-13(15)16(19)14-7-9-21-17(14)18/h4-7,9-10H,8H2,1-3H3
AuxInfo	1/0/N:14,15,16,2,1,12,3,17,5,4,13,9,6,7,8,11,10,18,19,21,20/E:(1,2)/rA:38nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3;s4d6;s2d4;d7;s6s7;;d12;s13;s13;;s12;s8s10s17;d11;s5s10;s9s16;s1;s2;s3;s4;s5;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:.8671,-.5065,0;;4.4389,-.3208,0;.8772,1.5129,0;5.0282,.4889,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;.0051,1.0096,0;3.4876,.9907,0;2.6071,-.5099,0;2.6277,3.5014,0;1.7639,4.0052,0;1.7683,5.0052,0;.8957,3.509,0;-1.7269,1.0141,0;2.6233,2.5014,0;2.6189,1.5014,0;2.6004,-1.5099,0;4.4402,1.2993,0;-.8596,1.5119,0;.8649,-1.0065,0;-.4343,-.2478,0;4.593,-.7964,0;.879,2.0129,0;5.5282,.4885,0;3.0618,3.7495,0;2.2683,5.003,0;1.2683,5.0074,0;1.7706,5.5052,0;.6476,3.9431,0;1.1438,3.0749,0;.4616,3.2609,0;-1.4781,.5805,0;-1.9758,1.4478,0;-2.1606,.7653,0;3.1233,2.4992,0;2.1233,2.5036,0;
Duplicates	ChEBI2438
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2438.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2438.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2438.sdf