CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31315_m2_s0_p0 (9297)

Formula C₁₇H₂₃NO₄

MW 305.37

InChIKey CIJVBYRUFLGDHY-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 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.6201

PSA 71.7

MR 86.7855

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.75079

PM7_Total_Energy_ev -3765.27997

PM7_Electronic_Energy_ev -28906.6684

PM7_Dipole_Debye 4.61345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 328.22

PM7_COSMO_Volue_cubic_ang 390.25

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -4.944

PM7_Electronigativity_ev 4.944

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 3.0746083018867925

OPENEYE_Name 8-[(2~{S})-3-(~{tert}-butylamino)-2-hydroxy-propoxy]-5-methyl-chromen-2-one

SMILES c1cc(c2c(c1C)ccc(=O)o2)OCC(CNC(C)(C)C)O

Canonical_SMILES O[C@H](COc1ccc(c2c1oc(=O)cc2)C)CNC(C)(C)C

InChI 1/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3

InChI_3D 1S/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3/t12-/m0/s1

AuxInfo 1/0/N:10,11,12,13,1,7,2,8,14,15,4,16,3,6,9,5,17,18,21,19,22,20/E:(2,3,4)/rA:45cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s3;d7;s8;s4;;;;;;s14s15;s11s12s13;s14s17;d9;s5s9;s16;s6s15;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;s21;/rC:;0,1.0057,0;1.736,-.0012,0;.868,-.4978,0;1.7374,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8675,-1.4978,0;-2.5979,6.5126,0;-3.5975,5.5122,0;-1.5975,5.5129,0;-1.731,4.0129,0;.0014,3.0135,0;-.8648,3.5132,0;-2.5975,5.5126,0;-2.5972,4.5126,0;4.3446,1.5014,0;2.6052,1.5109,0;-.3651,4.3794,0;.8676,2.5138,0;-.4327,-.2506,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;-2.0979,6.5128,0;-3.0979,6.5124,0;-2.598,7.0126,0;-3.5977,6.0122,0;-3.5973,5.0122,0;-4.0975,5.5121,0;-1.5973,5.0129,0;-1.5977,6.0129,0;-1.0975,5.5131,0;-1.9808,3.5798,0;-1.4811,4.446,0;.2513,3.4466,0;-.2484,2.5804,0;-1.1146,3.0801,0;-3.0301,4.2624,0;.1349,4.3796,0;

Duplicates ChEBI31315_m2_s0_p0;ChEBI135297_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31315_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31315_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31315_m2_s0_p0.sdf

Formula	C₁₇H₂₃NO₄
MW	305.37
InChIKey	CIJVBYRUFLGDHY-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	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.6201
PSA	71.7
MR	86.7855
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.75079
PM7_Total_Energy_ev	-3765.27997
PM7_Electronic_Energy_ev	-28906.6684
PM7_Dipole_Debye	4.61345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	328.22
PM7_COSMO_Volue_cubic_ang	390.25
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-4.944
PM7_Electronigativity_ev	4.944
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	3.0746083018867925
OPENEYE_Name	8-[(2~{S})-3-(~{tert}-butylamino)-2-hydroxy-propoxy]-5-methyl-chromen-2-one
SMILES	c1cc(c2c(c1C)ccc(=O)o2)OCC(CNC(C)(C)C)O
Canonical_SMILES	O[C@H](COc1ccc(c2c1oc(=O)cc2)C)CNC(C)(C)C
InChI	1/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3
InChI_3D	1S/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3/t12-/m0/s1
AuxInfo	1/0/N:10,11,12,13,1,7,2,8,14,15,4,16,3,6,9,5,17,18,21,19,22,20/E:(2,3,4)/rA:45cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s3;d7;s8;s4;;;;;;s14s15;s11s12s13;s14s17;d9;s5s9;s16;s6s15;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;s21;/rC:;0,1.0057,0;1.736,-.0012,0;.868,-.4978,0;1.7374,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8675,-1.4978,0;-2.5979,6.5126,0;-3.5975,5.5122,0;-1.5975,5.5129,0;-1.731,4.0129,0;.0014,3.0135,0;-.8648,3.5132,0;-2.5975,5.5126,0;-2.5972,4.5126,0;4.3446,1.5014,0;2.6052,1.5109,0;-.3651,4.3794,0;.8676,2.5138,0;-.4327,-.2506,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;-2.0979,6.5128,0;-3.0979,6.5124,0;-2.598,7.0126,0;-3.5977,6.0122,0;-3.5973,5.0122,0;-4.0975,5.5121,0;-1.5973,5.0129,0;-1.5977,6.0129,0;-1.0975,5.5131,0;-1.9808,3.5798,0;-1.4811,4.446,0;.2513,3.4466,0;-.2484,2.5804,0;-1.1146,3.0801,0;-3.0301,4.2624,0;.1349,4.3796,0;
Duplicates	ChEBI31315_m2_s0_p0;ChEBI135297_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31315_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31315_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31315_m2_s0_p0.sdf