CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183469_s0_p0 (98280)

Formula C₁₄H₁₉NO₃

MW 249.31

InChIKey ACPKVLPHIUATOO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 1.6584

PSA 41.93

MR 72.316

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.61613

PM7_Total_Energy_ev -3047.40617

PM7_Electronic_Energy_ev -21345.3759

PM7_Dipole_Debye 1.22118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev -0.113

PM7_COSMO_Area_square_ang 267.65

PM7_COSMO_Volue_cubic_ang 304.39

PM7_Electron_Affinity_ev 0.113

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 8.497

PM7_Global_Hardness_ev 4.2485

PM7_Global_Softness_ev 0.23537719195010004

PM7_Chemical_Potential_ev -4.3615

PM7_Electronigativity_ev 4.3615

PM7_Back_Donation_Energy_ev -1.062125

PM7_Electrophilicity_ev 2.238752765682005

OPENEYE_Name (2~{S})-3,3-dimethyl-2-morpholino-2~{H}-benzofuran-5-ol

SMILES c1cc(cc2c1OC(C2(C)C)N3CCOCC3)O

Canonical_SMILES Oc1ccc2c(c1)C(C)(C)[C@H](O2)N1CCOCC1

InChI 1/C14H19NO3/c1-14(2)11-9-10(16)3-4-12(11)18-13(14)15-5-7-17-8-6-15/h3-4,9,13,16H,5-8H2,1-2H3

InChI_3D 1S/C14H19NO3/c1-14(2)11-9-10(16)3-4-12(11)18-13(14)15-5-7-17-8-6-15/h3-4,9,13,16H,5-8H2,1-2H3/t13-/m0/s1

AuxInfo 1/0/N:13,14,2,1,7,8,9,10,3,6,4,5,11,12,15,18,17,16/E:(1,2)(5,6)(7,8)/rA:37cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s7;s8;;s4s11;s12;s12;s7s8s11;s5s11;s9s10;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s18;/rC:-1.5021,-2.6173,0;-1.7055,-3.6022,0;-.0073,-3.9634,0;.2045,-2.9861,0;-.5438,-2.3122,0;-.9581,-4.2753,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;1.0768,-2.4827,0;2.7412,-1.9421,0;1.4834,-3.3963,0;.8675,-.4975,0;-.134,-1.3923,0;.8675,1.5129,0;-1.1646,-5.2537,0;-1.8736,-2.2827,0;-2.1806,-3.7581,0;.3641,-4.2982,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.3648,-1.4453,0;2.5868,-1.4665,0;2.8957,-2.4176,0;3.2168,-1.7876,0;1.0266,-3.5996,0;1.9402,-3.193,0;1.6867,-3.8531,0;-.7926,-5.5878,0;

Duplicates ChEBI183469_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183469_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183469_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183469_s0_p0.sdf

Formula	C₁₄H₁₉NO₃
MW	249.31
InChIKey	ACPKVLPHIUATOO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	1.6584
PSA	41.93
MR	72.316
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.61613
PM7_Total_Energy_ev	-3047.40617
PM7_Electronic_Energy_ev	-21345.3759
PM7_Dipole_Debye	1.22118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	-0.113
PM7_COSMO_Area_square_ang	267.65
PM7_COSMO_Volue_cubic_ang	304.39
PM7_Electron_Affinity_ev	0.113
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	8.497
PM7_Global_Hardness_ev	4.2485
PM7_Global_Softness_ev	0.23537719195010004
PM7_Chemical_Potential_ev	-4.3615
PM7_Electronigativity_ev	4.3615
PM7_Back_Donation_Energy_ev	-1.062125
PM7_Electrophilicity_ev	2.238752765682005
OPENEYE_Name	(2~{S})-3,3-dimethyl-2-morpholino-2~{H}-benzofuran-5-ol
SMILES	c1cc(cc2c1OC(C2(C)C)N3CCOCC3)O
Canonical_SMILES	Oc1ccc2c(c1)C(C)(C)[C@H](O2)N1CCOCC1
InChI	1/C14H19NO3/c1-14(2)11-9-10(16)3-4-12(11)18-13(14)15-5-7-17-8-6-15/h3-4,9,13,16H,5-8H2,1-2H3
InChI_3D	1S/C14H19NO3/c1-14(2)11-9-10(16)3-4-12(11)18-13(14)15-5-7-17-8-6-15/h3-4,9,13,16H,5-8H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:13,14,2,1,7,8,9,10,3,6,4,5,11,12,15,18,17,16/E:(1,2)(5,6)(7,8)/rA:37cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s7;s8;;s4s11;s12;s12;s7s8s11;s5s11;s9s10;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s18;/rC:-1.5021,-2.6173,0;-1.7055,-3.6022,0;-.0073,-3.9634,0;.2045,-2.9861,0;-.5438,-2.3122,0;-.9581,-4.2753,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;1.0768,-2.4827,0;2.7412,-1.9421,0;1.4834,-3.3963,0;.8675,-.4975,0;-.134,-1.3923,0;.8675,1.5129,0;-1.1646,-5.2537,0;-1.8736,-2.2827,0;-2.1806,-3.7581,0;.3641,-4.2982,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.3648,-1.4453,0;2.5868,-1.4665,0;2.8957,-2.4176,0;3.2168,-1.7876,0;1.0266,-3.5996,0;1.9402,-3.193,0;1.6867,-3.8531,0;-.7926,-5.5878,0;
Duplicates	ChEBI183469_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183469_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183469_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183469_s0_p0.sdf