CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4722_s0 (1902)

Formula C₁₅H₁₇NO₄

MW 275.3

InChIKey NETGEQWGGLFVRL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.2902

PSA 71.81

MR 74.3616

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.77917

PM7_Total_Energy_ev -3438.16589

PM7_Electronic_Energy_ev -23999.61891

PM7_Dipole_Debye 2.39662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 287.71

PM7_COSMO_Volue_cubic_ang 321.73

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 8.012

PM7_Global_Hardness_ev 4.006

PM7_Global_Softness_ev 0.24962556165751373

PM7_Chemical_Potential_ev -4.947

PM7_Electronigativity_ev 4.947

PM7_Back_Donation_Energy_ev -1.0015

PM7_Electrophilicity_ev 3.0545193459810283

OPENEYE_Name (2~{S})-2-[(2~{S})-4-methoxy-2,3-dihydrofuro[2,3-b]quinolin-2-yl]propane-1,2-diol

SMILES c1ccc2c(c1)c(c3c(n2)OC(C3)C(C)(CO)O)OC

Canonical_SMILES COc1c2C[C@H](Oc2nc2c1cccc2)[C@](CO)(O)C

InChI 1/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3

InChI_3D 1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3/t12-,15-/m0/s1

AuxInfo 1/0/N:12,13,1,2,3,4,10,14,5,6,7,11,8,9,15,16,18,19,20,17/rA:37cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5d6;s6;s6;s10;;;;s11s12s14;s7d9;s9s11;s14;s15;s8s13;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s18;s19;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;2.6071,-.5099,0;3.4876,.9907,0;4.4389,-.3208,0;5.0282,.4889,0;6.9981,.9154,0;3.4631,-2.0156,0;7.0731,2.3276,0;6.3295,1.659,0;2.6189,1.5014,0;4.4402,1.2993,0;7.8167,2.9962,0;5.6609,2.4026,0;2.6004,-1.5099,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;4.8717,-.5711,0;4.2352,-.7774,0;5.3995,.1541,0;6.6263,.581,0;7.3699,1.2497,0;7.3324,.5435,0;3.2102,-2.447,0;3.716,-1.5843,0;3.8944,-2.2685,0;7.4074,1.9558,0;6.7388,2.6994,0;8.2922,2.8413,0;5.8158,2.878,0;

Duplicates ChEBI4722_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4722_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4722_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4722_s0.sdf

Formula	C₁₅H₁₇NO₄
MW	275.3
InChIKey	NETGEQWGGLFVRL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.2902
PSA	71.81
MR	74.3616
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.77917
PM7_Total_Energy_ev	-3438.16589
PM7_Electronic_Energy_ev	-23999.61891
PM7_Dipole_Debye	2.39662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	287.71
PM7_COSMO_Volue_cubic_ang	321.73
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	8.012
PM7_Global_Hardness_ev	4.006
PM7_Global_Softness_ev	0.24962556165751373
PM7_Chemical_Potential_ev	-4.947
PM7_Electronigativity_ev	4.947
PM7_Back_Donation_Energy_ev	-1.0015
PM7_Electrophilicity_ev	3.0545193459810283
OPENEYE_Name	(2~{S})-2-[(2~{S})-4-methoxy-2,3-dihydrofuro[2,3-b]quinolin-2-yl]propane-1,2-diol
SMILES	c1ccc2c(c1)c(c3c(n2)OC(C3)C(C)(CO)O)OC
Canonical_SMILES	COc1c2C[C@H](Oc2nc2c1cccc2)[C@](CO)(O)C
InChI	1/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3
InChI_3D	1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3/t12-,15-/m0/s1
AuxInfo	1/0/N:12,13,1,2,3,4,10,14,5,6,7,11,8,9,15,16,18,19,20,17/rA:37cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5d6;s6;s6;s10;;;;s11s12s14;s7d9;s9s11;s14;s15;s8s13;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s18;s19;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;2.6071,-.5099,0;3.4876,.9907,0;4.4389,-.3208,0;5.0282,.4889,0;6.9981,.9154,0;3.4631,-2.0156,0;7.0731,2.3276,0;6.3295,1.659,0;2.6189,1.5014,0;4.4402,1.2993,0;7.8167,2.9962,0;5.6609,2.4026,0;2.6004,-1.5099,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;4.8717,-.5711,0;4.2352,-.7774,0;5.3995,.1541,0;6.6263,.581,0;7.3699,1.2497,0;7.3324,.5435,0;3.2102,-2.447,0;3.716,-1.5843,0;3.8944,-2.2685,0;7.4074,1.9558,0;6.7388,2.6994,0;8.2922,2.8413,0;5.8158,2.878,0;
Duplicates	ChEBI4722_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4722_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4722_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4722_s0.sdf