CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183469_s0_p7 (98281)

Formula C₁₄H₂₀NO₃

MW 250.32

InChIKey ACPKVLPHIUATOO-NUGOINNINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 1.8726

PSA 43.13

MR 73.2787

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.15985

PM7_Total_Energy_ev -3054.61917

PM7_Electronic_Energy_ev -21755.7395

PM7_Dipole_Debye 5.8441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.858

PM7_LUMO_Energy_ev -4.055

PM7_COSMO_Area_square_ang 268.46

PM7_COSMO_Volue_cubic_ang 308.25

PM7_Electron_Affinity_ev 4.055

PM7_Ionization_Energy_ev 11.858

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -7.9565

PM7_Electronigativity_ev 7.9565

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 8.113019639882097

OPENEYE_Name (2~{S})-3,3-dimethyl-2-morpholin-4-ium-4-yl-2~{H}-benzofuran-5-ol

SMILES c1cc(cc2c1OC(C2(C)C)[NH+]3CCOCC3)O

Canonical_SMILES Oc1ccc2c(c1)C(C)(C)[C@H](O2)[NH+]1CCOCC1

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/p+1/fC14H20NO3/h15H/q+1

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/p+1/t13-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:38cCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:4.5267,-1.1762,0;5.315,-1.8008,0;4.245,-3.168,0;3.4551,-2.5548,0;3.5961,-1.5577,0;5.1742,-2.7967,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;2.4631,-2.7288,0;.84,-3.383,0;2.738,-3.6903,0;.8675,-.4975,0;2.6913,-1.1155,0;.8675,1.5129,0;5.9607,-3.4142,0;4.5967,-.6812,0;5.7793,-1.6153,0;4.1752,-3.6631,0;-.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;1.5763,-2.1184,0;.6531,-2.9193,0;1.0269,-3.8468,0;.3763,-3.5699,0;2.2572,-3.8278,0;3.2187,-3.5529,0;2.8754,-4.1711,0;5.89,-3.9092,0;.5465,-.8808,0;

Duplicates ChEBI183469_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183469_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183469_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183469_s0_p7.sdf

Formula	C₁₄H₂₀NO₃
MW	250.32
InChIKey	ACPKVLPHIUATOO-NUGOINNINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	1.8726
PSA	43.13
MR	73.2787
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.15985
PM7_Total_Energy_ev	-3054.61917
PM7_Electronic_Energy_ev	-21755.7395
PM7_Dipole_Debye	5.8441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.858
PM7_LUMO_Energy_ev	-4.055
PM7_COSMO_Area_square_ang	268.46
PM7_COSMO_Volue_cubic_ang	308.25
PM7_Electron_Affinity_ev	4.055
PM7_Ionization_Energy_ev	11.858
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-7.9565
PM7_Electronigativity_ev	7.9565
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	8.113019639882097
OPENEYE_Name	(2~{S})-3,3-dimethyl-2-morpholin-4-ium-4-yl-2~{H}-benzofuran-5-ol
SMILES	c1cc(cc2c1OC(C2(C)C)[NH+]3CCOCC3)O
Canonical_SMILES	Oc1ccc2c(c1)C(C)(C)[C@H](O2)[NH+]1CCOCC1
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/p+1/fC14H20NO3/h15H/q+1
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/p+1/t13-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:38cCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:4.5267,-1.1762,0;5.315,-1.8008,0;4.245,-3.168,0;3.4551,-2.5548,0;3.5961,-1.5577,0;5.1742,-2.7967,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;2.4631,-2.7288,0;.84,-3.383,0;2.738,-3.6903,0;.8675,-.4975,0;2.6913,-1.1155,0;.8675,1.5129,0;5.9607,-3.4142,0;4.5967,-.6812,0;5.7793,-1.6153,0;4.1752,-3.6631,0;-.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;1.5763,-2.1184,0;.6531,-2.9193,0;1.0269,-3.8468,0;.3763,-3.5699,0;2.2572,-3.8278,0;3.2187,-3.5529,0;2.8754,-4.1711,0;5.89,-3.9092,0;.5465,-.8808,0;
Duplicates	ChEBI183469_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183469_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183469_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183469_s0_p7.sdf