CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192312_s0_p0 (105944)

Formula C₁₆H₂₄N₂O₄

MW 308.38

InChIKey TVZJLAKRXHGVOK-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 1.9336

PSA 90.82

MR 87.9002

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.5607

PM7_Total_Energy_ev -3843.45091

PM7_Electronic_Energy_ev -28899.97699

PM7_Dipole_Debye 8.04325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 333.59

PM7_COSMO_Volue_cubic_ang 388.68

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -4.49

PM7_Electronigativity_ev 4.49

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 2.4143832335329343

OPENEYE_Name 5-[(2~{S})-3-(~{tert}-butylamino)-2-hydroxy-propoxy]-8-hydroxy-3,4-dihydro-1~{H}-quinolin-2-one

SMILES c1cc(c2c(c1OCC(CNC(C)(C)C)O)CCC(=O)N2)O

Canonical_SMILES O[C@H](COc1ccc(c2c1CCC(=O)N2)O)CNC(C)(C)C

InChI 1/C16H24N2O4/c1-16(2,3)17-8-10(19)9-22-13-6-5-12(20)15-11(13)4-7-14(21)18-15/h5-6,10,17,19-20H,4,7-9H2,1-3H3,(H,18,21)/f/h18H

InChI_3D 1S/C16H24N2O4/c1-16(2,3)17-8-10(19)9-22-13-6-5-12(20)15-11(13)4-7-14(21)18-15/h5-6,10,17,19-20H,4,7-9H2,1-3H3,(H,18,21)/t10-/m0/s1

AuxInfo 1/1/N:10,11,12,8,2,1,9,13,14,15,3,6,5,7,4,16,18,17,21,20,19,22/E:(1,2,3)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3;s7s8;;;;;;s13s14;s10s11s12;s4s7;s13s16;d7;s6;s15;s5s14;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s18;s20;s21;/rC:;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-4.3233,-2.5049,0;-2.9577,-2.1374,0;-3.9558,-3.8705,0;-1.7247,-3.0021,0;.0063,-2.0002,0;-.8592,-2.5012,0;-3.4568,-3.0039,0;2.6125,1.5125,0;-2.5902,-3.503,0;4.3535,1.4968,0;.8707,2.5185,0;-.3583,-3.3666,0;.8718,-1.4993,0;-.4326,-.2506,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-4.5728,-2.9381,0;-4.0738,-2.0716,0;-4.7566,-2.2553,0;-2.5244,-2.3869,0;-3.391,-1.8878,0;-2.7081,-1.7041,0;-3.5225,-4.12,0;-4.3891,-3.6209,0;-4.2054,-4.3038,0;-1.4742,-3.4348,0;-1.9752,-2.5693,0;.2567,-2.433,0;-.2442,-1.5675,0;-1.1097,-2.0684,0;2.614,2.0125,0;-2.5897,-4.003,0;.4377,2.7685,0;-.6078,-3.7999,0;

Duplicates ChEBI192312_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192312_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192312_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192312_s0_p0.sdf

Formula	C₁₆H₂₄N₂O₄
MW	308.38
InChIKey	TVZJLAKRXHGVOK-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	1.9336
PSA	90.82
MR	87.9002
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.5607
PM7_Total_Energy_ev	-3843.45091
PM7_Electronic_Energy_ev	-28899.97699
PM7_Dipole_Debye	8.04325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	333.59
PM7_COSMO_Volue_cubic_ang	388.68
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-4.49
PM7_Electronigativity_ev	4.49
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	2.4143832335329343
OPENEYE_Name	5-[(2~{S})-3-(~{tert}-butylamino)-2-hydroxy-propoxy]-8-hydroxy-3,4-dihydro-1~{H}-quinolin-2-one
SMILES	c1cc(c2c(c1OCC(CNC(C)(C)C)O)CCC(=O)N2)O
Canonical_SMILES	O[C@H](COc1ccc(c2c1CCC(=O)N2)O)CNC(C)(C)C
InChI	1/C16H24N2O4/c1-16(2,3)17-8-10(19)9-22-13-6-5-12(20)15-11(13)4-7-14(21)18-15/h5-6,10,17,19-20H,4,7-9H2,1-3H3,(H,18,21)/f/h18H
InChI_3D	1S/C16H24N2O4/c1-16(2,3)17-8-10(19)9-22-13-6-5-12(20)15-11(13)4-7-14(21)18-15/h5-6,10,17,19-20H,4,7-9H2,1-3H3,(H,18,21)/t10-/m0/s1
AuxInfo	1/1/N:10,11,12,8,2,1,9,13,14,15,3,6,5,7,4,16,18,17,21,20,19,22/E:(1,2,3)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3;s7s8;;;;;;s13s14;s10s11s12;s4s7;s13s16;d7;s6;s15;s5s14;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s18;s20;s21;/rC:;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-4.3233,-2.5049,0;-2.9577,-2.1374,0;-3.9558,-3.8705,0;-1.7247,-3.0021,0;.0063,-2.0002,0;-.8592,-2.5012,0;-3.4568,-3.0039,0;2.6125,1.5125,0;-2.5902,-3.503,0;4.3535,1.4968,0;.8707,2.5185,0;-.3583,-3.3666,0;.8718,-1.4993,0;-.4326,-.2506,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-4.5728,-2.9381,0;-4.0738,-2.0716,0;-4.7566,-2.2553,0;-2.5244,-2.3869,0;-3.391,-1.8878,0;-2.7081,-1.7041,0;-3.5225,-4.12,0;-4.3891,-3.6209,0;-4.2054,-4.3038,0;-1.4742,-3.4348,0;-1.9752,-2.5693,0;.2567,-2.433,0;-.2442,-1.5675,0;-1.1097,-2.0684,0;2.614,2.0125,0;-2.5897,-4.003,0;.4377,2.7685,0;-.6078,-3.7999,0;
Duplicates	ChEBI192312_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192312_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192312_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192312_s0_p0.sdf