CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6563 (2903)

Formula C₁₇H₂₃NO₄

MW 305.37

InChIKey VRMGQDHQTYUISY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

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 1.96

logP 2.1151

PSA 60.69

MR 87.8098

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.35304

PM7_Total_Energy_ev -3765.57424

PM7_Electronic_Energy_ev -29005.86769

PM7_Dipole_Debye 7.80086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -0.947

PM7_COSMO_Area_square_ang 327.03

PM7_COSMO_Volue_cubic_ang 374.6

PM7_Electron_Affinity_ev 0.947

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -4.9585

PM7_Electronigativity_ev 4.9585

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 3.0645297581951887

OPENEYE_Name 3-[(2~{R})-2-hydroxy-3-methyl-butyl]-4,8-dimethoxy-1-methyl-quinolin-2-one

SMILES c1cc2c(c(c1)OC)n(c(=O)c(c2OC)CC(C(C)C)O)C

Canonical_SMILES COc1c(C[C@H](C(C)C)O)c(=O)n(c2c1cccc2OC)C

InChI 1/C17H23NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8,10,13,19H,9H2,1-5H3

InChI_3D 1S/C17H23NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8,10,13,19H,9H2,1-5H3/t13-/m1/s1

AuxInfo 1/0/N:10,11,12,13,14,1,2,3,15,16,4,8,17,6,5,7,9,18,20,19,21,22/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;d7;s8;;;;;;s8;s10s11;s15s16;s5s9s12;d9;s17;s6s13;s7s14;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s20;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;7.2224,-1.0373,0;7.5807,-2.4054,0;2.6154,2.5125,0;.0047,3.0185,0;1.7253,-2.7504,0;4.9911,-.8908,0;6.7175,-1.9005,0;5.8543,-1.3956,0;2.6125,1.5125,0;4.3535,1.4968,0;5.3495,-2.2589,0;.8707,2.5185,0;2.5941,-2.2553,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;6.7908,-.7849,0;7.654,-1.2897,0;7.4748,-.6057,0;7.8332,-1.9738,0;7.3283,-2.837,0;8.0123,-2.6578,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;.2547,3.4515,0;-.2453,2.5855,0;-.4283,3.2685,0;1.4778,-2.316,0;1.9729,-3.1848,0;1.2909,-2.998,0;4.7387,-1.3224,0;5.2435,-.4592,0;6.4651,-2.3321,0;6.1067,-.964,0;4.8495,-2.256,0;

Duplicates ChEBI6563

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6563.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6563.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6563.sdf

Formula	C₁₇H₂₃NO₄
MW	305.37
InChIKey	VRMGQDHQTYUISY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
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	1.96
logP	2.1151
PSA	60.69
MR	87.8098
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.35304
PM7_Total_Energy_ev	-3765.57424
PM7_Electronic_Energy_ev	-29005.86769
PM7_Dipole_Debye	7.80086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-0.947
PM7_COSMO_Area_square_ang	327.03
PM7_COSMO_Volue_cubic_ang	374.6
PM7_Electron_Affinity_ev	0.947
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-4.9585
PM7_Electronigativity_ev	4.9585
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	3.0645297581951887
OPENEYE_Name	3-[(2~{R})-2-hydroxy-3-methyl-butyl]-4,8-dimethoxy-1-methyl-quinolin-2-one
SMILES	c1cc2c(c(c1)OC)n(c(=O)c(c2OC)CC(C(C)C)O)C
Canonical_SMILES	COc1c(C[C@H](C(C)C)O)c(=O)n(c2c1cccc2OC)C
InChI	1/C17H23NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8,10,13,19H,9H2,1-5H3
InChI_3D	1S/C17H23NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8,10,13,19H,9H2,1-5H3/t13-/m1/s1
AuxInfo	1/0/N:10,11,12,13,14,1,2,3,15,16,4,8,17,6,5,7,9,18,20,19,21,22/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;d7;s8;;;;;;s8;s10s11;s15s16;s5s9s12;d9;s17;s6s13;s7s14;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s20;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;7.2224,-1.0373,0;7.5807,-2.4054,0;2.6154,2.5125,0;.0047,3.0185,0;1.7253,-2.7504,0;4.9911,-.8908,0;6.7175,-1.9005,0;5.8543,-1.3956,0;2.6125,1.5125,0;4.3535,1.4968,0;5.3495,-2.2589,0;.8707,2.5185,0;2.5941,-2.2553,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;6.7908,-.7849,0;7.654,-1.2897,0;7.4748,-.6057,0;7.8332,-1.9738,0;7.3283,-2.837,0;8.0123,-2.6578,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;.2547,3.4515,0;-.2453,2.5855,0;-.4283,3.2685,0;1.4778,-2.316,0;1.9729,-3.1848,0;1.2909,-2.998,0;4.7387,-1.3224,0;5.2435,-.4592,0;6.4651,-2.3321,0;6.1067,-.964,0;4.8495,-2.256,0;
Duplicates	ChEBI6563
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6563.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6563.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6563.sdf