CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102288_s0_p7 (2434)

Formula C₁₄H₂₂NO₂

MW 236.33

InChIKey OPOXPSMABYNZSE-LVWNYUAHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.6306

PSA 22.9

MR 73.4867

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.55178

PM7_Total_Energy_ev -2786.60108

PM7_Electronic_Energy_ev -19791.17089

PM7_Dipole_Debye 8.9499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.834

PM7_LUMO_Energy_ev -3.737

PM7_COSMO_Area_square_ang 284

PM7_COSMO_Volue_cubic_ang 310.9

PM7_Electron_Affinity_ev 3.737

PM7_Ionization_Energy_ev 11.834

PM7_Energy_Gap_ev 8.097

PM7_Global_Hardness_ev 4.0485

PM7_Global_Softness_ev 0.24700506360380386

PM7_Chemical_Potential_ev -7.7855

PM7_Electronigativity_ev 7.7855

PM7_Back_Donation_Energy_ev -1.012125

PM7_Electrophilicity_ev 7.485983728541435

OPENEYE_Name (2~{S},4~{S})-2-(2-methoxyphenyl)-4-propyl-morpholin-4-ium

SMILES c1ccc(c(c1)C2C[NH+](CCO2)CCC)OC

Canonical_SMILES CCC[N@H+]1CCO[C@H](C1)c1ccccc1OC

InChI 1/C14H21NO2/c1-3-8-15-9-10-17-14(11-15)12-6-4-5-7-13(12)16-2/h4-7,14H,3,8-11H2,1-2H3/p+1/fC14H22NO2/h15H/q+1

InChI_3D 1S/C14H21NO2/c1-3-8-15-9-10-17-14(11-15)12-6-4-5-7-13(12)16-2/h4-7,14H,3,8-11H2,1-2H3/p+1/t14-/m1/s1

AuxInfo 1/1/N:11,12,13,1,2,3,4,14,7,9,8,5,6,10,15,17,16/F:m/rA:39cCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s5s8;;;s11;s13;s7s8s14;s9s10;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/rC:2.0403,4.3563,0;3.0248,4.5319,0;1.6946,3.418,0;3.6702,3.7612,0;2.34,2.6473,0;3.3311,2.815,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.2752,-3.3725,0;3.6301,1.109,0;2.6331,-2.6058,0;1.9911,-1.8392,0;.8675,-.4975,0;.8675,1.5129,0;3.9731,2.0483,0;1.7193,4.7397,0;3.1956,5.0018,0;1.202,3.3323,0;4.1624,3.849,0;-.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;3.1605,1.2805,0;4.0998,.9375,0;3.4587,.6393,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;

Duplicates CHEMBL102288_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102288_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102288_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102288_s0_p7.sdf

Formula	C₁₄H₂₂NO₂
MW	236.33
InChIKey	OPOXPSMABYNZSE-LVWNYUAHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.6306
PSA	22.9
MR	73.4867
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.55178
PM7_Total_Energy_ev	-2786.60108
PM7_Electronic_Energy_ev	-19791.17089
PM7_Dipole_Debye	8.9499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.834
PM7_LUMO_Energy_ev	-3.737
PM7_COSMO_Area_square_ang	284
PM7_COSMO_Volue_cubic_ang	310.9
PM7_Electron_Affinity_ev	3.737
PM7_Ionization_Energy_ev	11.834
PM7_Energy_Gap_ev	8.097
PM7_Global_Hardness_ev	4.0485
PM7_Global_Softness_ev	0.24700506360380386
PM7_Chemical_Potential_ev	-7.7855
PM7_Electronigativity_ev	7.7855
PM7_Back_Donation_Energy_ev	-1.012125
PM7_Electrophilicity_ev	7.485983728541435
OPENEYE_Name	(2~{S},4~{S})-2-(2-methoxyphenyl)-4-propyl-morpholin-4-ium
SMILES	c1ccc(c(c1)C2C[NH+](CCO2)CCC)OC
Canonical_SMILES	CCC[N@H+]1CCO[C@H](C1)c1ccccc1OC
InChI	1/C14H21NO2/c1-3-8-15-9-10-17-14(11-15)12-6-4-5-7-13(12)16-2/h4-7,14H,3,8-11H2,1-2H3/p+1/fC14H22NO2/h15H/q+1
InChI_3D	1S/C14H21NO2/c1-3-8-15-9-10-17-14(11-15)12-6-4-5-7-13(12)16-2/h4-7,14H,3,8-11H2,1-2H3/p+1/t14-/m1/s1
AuxInfo	1/1/N:11,12,13,1,2,3,4,14,7,9,8,5,6,10,15,17,16/F:m/rA:39cCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s5s8;;;s11;s13;s7s8s14;s9s10;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/rC:2.0403,4.3563,0;3.0248,4.5319,0;1.6946,3.418,0;3.6702,3.7612,0;2.34,2.6473,0;3.3311,2.815,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.2752,-3.3725,0;3.6301,1.109,0;2.6331,-2.6058,0;1.9911,-1.8392,0;.8675,-.4975,0;.8675,1.5129,0;3.9731,2.0483,0;1.7193,4.7397,0;3.1956,5.0018,0;1.202,3.3323,0;4.1624,3.849,0;-.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;3.1605,1.2805,0;4.0998,.9375,0;3.4587,.6393,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;
Duplicates	CHEMBL102288_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102288_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102288_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102288_s0_p7.sdf