CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104776_p7 (4970)

Formula C₁₆H₂₄NO₃

MW 278.37

InChIKey GTYMTYBCXVOBBB-RFEXLTKUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 1.8814

PSA 70.21

MR 81.409

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.18503

PM7_Total_Energy_ev -3354.94308

PM7_Electronic_Energy_ev -25168.90219

PM7_Dipole_Debye 11.27053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.654

PM7_LUMO_Energy_ev -3.487

PM7_COSMO_Area_square_ang 316.24

PM7_COSMO_Volue_cubic_ang 364.78

PM7_Electron_Affinity_ev 3.487

PM7_Ionization_Energy_ev 11.654

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -7.5705

PM7_Electronigativity_ev 7.5705

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 7.017567068691074

OPENEYE_Name ~{tert}-butyl-[(2~{R})-2-hydroxy-2-[7-[(1~{S})-1-hydroxyethyl]benzofuran-2-yl]ethyl]ammonium

SMILES c1cc2cc(oc2c(c1)C(C)O)C(C[NH2+]C(C)(C)C)O

Canonical_SMILES O[C@@H](c1cc2c(o1)c(ccc2)[C@@H](O)C)C[NH2+]C(C)(C)C

InChI 1/C16H23NO3/c1-10(18)12-7-5-6-11-8-14(20-15(11)12)13(19)9-17-16(2,3)4/h5-8,10,13,17-19H,9H2,1-4H3/p+1/fC16H24NO3/h17H/q+1

InChI_3D 1S/C16H23NO3/c1-10(18)12-7-5-6-11-8-14(20-15(11)12)13(19)9-17-16(2,3)4/h5-8,10,13,17-19H,9H2,1-4H3/p+1/t10-,13+/m0/s1

AuxInfo 1/1/N:9,10,11,12,1,2,3,4,13,14,5,6,15,8,7,16,17,19,20,18/E:(2,3,4)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d3;d5s6;d4;;;;;;s6s9;s8s13;s10s11s12;s13s16;s7s8;s14;s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s17;s19;s20;s17;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;1.868,2.5138,0;4.2856,4.5024,0;5.2856,3.5024,0;3.2856,3.5023,0;4.2857,1.5024,0;.868,2.5138,0;4.2858,.5024,0;4.2856,3.5024,0;4.2857,2.5024,0;2.6938,1.3169,0;-.132,2.5138,0;4.2859,-.4976,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;1.868,2.0138,0;2.368,2.5138,0;1.868,3.0138,0;3.7856,4.5023,0;4.7856,4.5024,0;4.2855,5.0024,0;5.2856,4.0024,0;5.7856,3.5024,0;5.2857,3.0024,0;3.2857,3.0023,0;3.2856,4.0023,0;2.7856,3.5023,0;3.7857,1.5023,0;4.7857,1.5024,0;.868,3.0138,0;4.7858,.5024,0;3.7857,2.5023,0;-.382,2.9468,0;4.7189,-.7476,0;4.7857,2.5024,0;

Duplicates CHEMBL104776_p7;CHEMBL105179_p7;CHEMBL105180_p7;CHEMBL319434_p7;CHEMBL1183450_s0_p7;CHEMBL2114951_m2_s0_p7;CHEMBL2115406_m2_s0_p7;CHEMBL2219806_s0_p7;CHEMBL2219899_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104776_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104776_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104776_p7.sdf

Formula	C₁₆H₂₄NO₃
MW	278.37
InChIKey	GTYMTYBCXVOBBB-RFEXLTKUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	1.8814
PSA	70.21
MR	81.409
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.18503
PM7_Total_Energy_ev	-3354.94308
PM7_Electronic_Energy_ev	-25168.90219
PM7_Dipole_Debye	11.27053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.654
PM7_LUMO_Energy_ev	-3.487
PM7_COSMO_Area_square_ang	316.24
PM7_COSMO_Volue_cubic_ang	364.78
PM7_Electron_Affinity_ev	3.487
PM7_Ionization_Energy_ev	11.654
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-7.5705
PM7_Electronigativity_ev	7.5705
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	7.017567068691074
OPENEYE_Name	~{tert}-butyl-[(2~{R})-2-hydroxy-2-[7-[(1~{S})-1-hydroxyethyl]benzofuran-2-yl]ethyl]ammonium
SMILES	c1cc2cc(oc2c(c1)C(C)O)C(C[NH2+]C(C)(C)C)O
Canonical_SMILES	O[C@@H](c1cc2c(o1)c(ccc2)[C@@H](O)C)C[NH2+]C(C)(C)C
InChI	1/C16H23NO3/c1-10(18)12-7-5-6-11-8-14(20-15(11)12)13(19)9-17-16(2,3)4/h5-8,10,13,17-19H,9H2,1-4H3/p+1/fC16H24NO3/h17H/q+1
InChI_3D	1S/C16H23NO3/c1-10(18)12-7-5-6-11-8-14(20-15(11)12)13(19)9-17-16(2,3)4/h5-8,10,13,17-19H,9H2,1-4H3/p+1/t10-,13+/m0/s1
AuxInfo	1/1/N:9,10,11,12,1,2,3,4,13,14,5,6,15,8,7,16,17,19,20,18/E:(2,3,4)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2s4;d3;d5s6;d4;;;;;;s6s9;s8s13;s10s11s12;s13s16;s7s8;s14;s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s17;s19;s20;s17;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;1.868,2.5138,0;4.2856,4.5024,0;5.2856,3.5024,0;3.2856,3.5023,0;4.2857,1.5024,0;.868,2.5138,0;4.2858,.5024,0;4.2856,3.5024,0;4.2857,2.5024,0;2.6938,1.3169,0;-.132,2.5138,0;4.2859,-.4976,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;1.868,2.0138,0;2.368,2.5138,0;1.868,3.0138,0;3.7856,4.5023,0;4.7856,4.5024,0;4.2855,5.0024,0;5.2856,4.0024,0;5.7856,3.5024,0;5.2857,3.0024,0;3.2857,3.0023,0;3.2856,4.0023,0;2.7856,3.5023,0;3.7857,1.5023,0;4.7857,1.5024,0;.868,3.0138,0;4.7858,.5024,0;3.7857,2.5023,0;-.382,2.9468,0;4.7189,-.7476,0;4.7857,2.5024,0;
Duplicates	CHEMBL104776_p7;CHEMBL105179_p7;CHEMBL105180_p7;CHEMBL319434_p7;CHEMBL1183450_s0_p7;CHEMBL2114951_m2_s0_p7;CHEMBL2115406_m2_s0_p7;CHEMBL2219806_s0_p7;CHEMBL2219899_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104776_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104776_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104776_p7.sdf