CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102463_s0_p0 (2609)

Formula C₁₃H₁₉NO₂

MW 221.3

InChIKey WYEGTIGJSHGEID-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.1134

PSA 32.7

MR 68.055

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.60962

PM7_Total_Energy_ev -2629.74124

PM7_Electronic_Energy_ev -17141.45055

PM7_Dipole_Debye 2.65081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -0.016

PM7_COSMO_Area_square_ang 266.27

PM7_COSMO_Volue_cubic_ang 283.89

PM7_Electron_Affinity_ev 0.016

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 8.919

PM7_Global_Hardness_ev 4.4595

PM7_Global_Softness_ev 0.22424038569346338

PM7_Chemical_Potential_ev -4.4755

PM7_Electronigativity_ev 4.4755

PM7_Back_Donation_Energy_ev -1.114875

PM7_Electrophilicity_ev 2.245778702769369

OPENEYE_Name 3-[(2~{R},4~{R})-4-propylmorpholin-2-yl]phenol

SMILES c1cc(cc(c1)O)C2CN(CCO2)CCC

Canonical_SMILES CCCN1CCO[C@@H](C1)c1cccc(c1)O

InChI 1/C13H19NO2/c1-2-6-14-7-8-16-13(10-14)11-4-3-5-12(15)9-11/h3-5,9,13,15H,2,6-8,10H2,1H3

InChI_3D 1S/C13H19NO2/c1-2-6-14-7-8-16-13(10-14)11-4-3-5-12(15)9-11/h3-5,9,13,15H,2,6-8,10H2,1H3/t13-/m0/s1

AuxInfo 1/0/N:11,12,1,2,3,13,7,9,4,8,5,6,10,14,16,15/rA:35cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s5s8;;s11;s12;s7s8s13;s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s16;/rC:1.7837,3.6529,0;1.442,2.7131,0;2.774,3.825,0;3.0711,2.1156,0;2.0807,1.9435,0;3.4228,3.0572,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-.4975,0;.8675,1.5129,0;4.408,3.2284,0;1.4627,4.0363,0;.9494,2.6275,0;2.9448,4.2949,0;3.3904,1.7309,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.3675,-3.4975,0;.3675,-3.4975,0;.8675,-3.9975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;4.5802,3.6979,0;

Duplicates CHEMBL102463_s0_p0;CHEMBL248595_p0;CHEMBL250403_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102463_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102463_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102463_s0_p0.sdf

Formula	C₁₃H₁₉NO₂
MW	221.3
InChIKey	WYEGTIGJSHGEID-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.1134
PSA	32.7
MR	68.055
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.60962
PM7_Total_Energy_ev	-2629.74124
PM7_Electronic_Energy_ev	-17141.45055
PM7_Dipole_Debye	2.65081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-0.016
PM7_COSMO_Area_square_ang	266.27
PM7_COSMO_Volue_cubic_ang	283.89
PM7_Electron_Affinity_ev	0.016
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	8.919
PM7_Global_Hardness_ev	4.4595
PM7_Global_Softness_ev	0.22424038569346338
PM7_Chemical_Potential_ev	-4.4755
PM7_Electronigativity_ev	4.4755
PM7_Back_Donation_Energy_ev	-1.114875
PM7_Electrophilicity_ev	2.245778702769369
OPENEYE_Name	3-[(2~{R},4~{R})-4-propylmorpholin-2-yl]phenol
SMILES	c1cc(cc(c1)O)C2CN(CCO2)CCC
Canonical_SMILES	CCCN1CCO[C@@H](C1)c1cccc(c1)O
InChI	1/C13H19NO2/c1-2-6-14-7-8-16-13(10-14)11-4-3-5-12(15)9-11/h3-5,9,13,15H,2,6-8,10H2,1H3
InChI_3D	1S/C13H19NO2/c1-2-6-14-7-8-16-13(10-14)11-4-3-5-12(15)9-11/h3-5,9,13,15H,2,6-8,10H2,1H3/t13-/m0/s1
AuxInfo	1/0/N:11,12,1,2,3,13,7,9,4,8,5,6,10,14,16,15/rA:35cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s5s8;;s11;s12;s7s8s13;s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s16;/rC:1.7837,3.6529,0;1.442,2.7131,0;2.774,3.825,0;3.0711,2.1156,0;2.0807,1.9435,0;3.4228,3.0572,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-3.4975,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-.4975,0;.8675,1.5129,0;4.408,3.2284,0;1.4627,4.0363,0;.9494,2.6275,0;2.9448,4.2949,0;3.3904,1.7309,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.3675,-3.4975,0;.3675,-3.4975,0;.8675,-3.9975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;4.5802,3.6979,0;
Duplicates	CHEMBL102463_s0_p0;CHEMBL248595_p0;CHEMBL250403_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102463_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102463_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102463_s0_p0.sdf