CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102463_s0_p7 (2610)

Formula C₁₃H₂₀NO₂

MW 222.31

InChIKey WYEGTIGJSHGEID-QEPAAVTONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.3276

PSA 33.9

MR 69.0177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.59513

PM7_Total_Energy_ev -2636.89472

PM7_Electronic_Energy_ev -17477.39819

PM7_Dipole_Debye 11.30641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.92

PM7_LUMO_Energy_ev -4.02

PM7_COSMO_Area_square_ang 269.11

PM7_COSMO_Volue_cubic_ang 289.28

PM7_Electron_Affinity_ev 4.02

PM7_Ionization_Energy_ev 11.92

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -7.97

PM7_Electronigativity_ev 7.97

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 8.040620253164557

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

SMILES c1cc(cc(c1)O)C2C[NH+](CCO2)CCC

Canonical_SMILES CCC[N@@H+]1CCO[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/p+1/fC13H20NO2/h14H/q+1

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/p+1/t13-/m0/s1

AuxInfo 1/1/N:11,12,1,2,3,13,7,9,4,8,5,6,10,14,16,15/F:m/rA:36cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;s14;/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;3.2752,-3.3725,0;2.6331,-2.6058,0;1.9911,-1.8392,0;.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;2.8918,-3.6935,0;3.6585,-3.0515,0;3.5962,-3.7558,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;4.5802,3.6979,0;.5465,-.8808,0;

Duplicates CHEMBL102463_s0_p7;CHEMBL248595_p7;CHEMBL250403_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102463_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102463_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102463_s0_p7.sdf

Formula	C₁₃H₂₀NO₂
MW	222.31
InChIKey	WYEGTIGJSHGEID-QEPAAVTONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.3276
PSA	33.9
MR	69.0177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.59513
PM7_Total_Energy_ev	-2636.89472
PM7_Electronic_Energy_ev	-17477.39819
PM7_Dipole_Debye	11.30641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.92
PM7_LUMO_Energy_ev	-4.02
PM7_COSMO_Area_square_ang	269.11
PM7_COSMO_Volue_cubic_ang	289.28
PM7_Electron_Affinity_ev	4.02
PM7_Ionization_Energy_ev	11.92
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-7.97
PM7_Electronigativity_ev	7.97
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	8.040620253164557
OPENEYE_Name	3-[(2~{R},4~{R})-4-propylmorpholin-4-ium-2-yl]phenol
SMILES	c1cc(cc(c1)O)C2C[NH+](CCO2)CCC
Canonical_SMILES	CCC[N@@H+]1CCO[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/p+1/fC13H20NO2/h14H/q+1
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/p+1/t13-/m0/s1
AuxInfo	1/1/N:11,12,1,2,3,13,7,9,4,8,5,6,10,14,16,15/F:m/rA:36cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;s14;/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;3.2752,-3.3725,0;2.6331,-2.6058,0;1.9911,-1.8392,0;.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;2.8918,-3.6935,0;3.6585,-3.0515,0;3.5962,-3.7558,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;4.5802,3.6979,0;.5465,-.8808,0;
Duplicates	CHEMBL102463_s0_p7;CHEMBL248595_p7;CHEMBL250403_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102463_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102463_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102463_s0_p7.sdf