CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102665_s0_p0_t1 (2805)

Formula C₁₃H₁₉N₂O₃

MW 251.3

InChIKey LKLACERJZVBVMD-MHFVATTLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.0534

PSA 59.49

MR 75.8167

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.37243

PM7_Total_Energy_ev -3101.69032

PM7_Electronic_Energy_ev -20717.55943

PM7_Dipole_Debye 16.55762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.209

PM7_LUMO_Energy_ev -4.219

PM7_COSMO_Area_square_ang 287.31

PM7_COSMO_Volue_cubic_ang 310.3

PM7_Electron_Affinity_ev 4.219

PM7_Ionization_Energy_ev 13.209

PM7_Energy_Gap_ev 8.99

PM7_Global_Hardness_ev 4.495

PM7_Global_Softness_ev 0.22246941045606228

PM7_Chemical_Potential_ev -8.714

PM7_Electronigativity_ev 8.714

PM7_Back_Donation_Energy_ev -1.12375

PM7_Electrophilicity_ev 8.44647341490545

OPENEYE_Name (2~{S},4~{S})-2-(3-nitrophenyl)-4-propyl-morpholin-4-ium

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

Canonical_SMILES CCC[N@H+]1CCO[C@H](C1)c1cccc(c1)N(=O)=O

InChI 1/C13H18N2O3/c1-2-6-14-7-8-18-13(10-14)11-4-3-5-12(9-11)15(16)17/h3-5,9,13H,2,6-8,10H2,1H3/p+1/fC13H19N2O3/h14H/q+1

InChI_3D 1S/C13H18N2O3/c1-2-6-14-7-8-18-13(10-14)11-4-3-5-12(9-11)15(16)17/h3-5,9,13H,2,6-8,10H2,1H3/p+1/t13-/m1/s1

AuxInfo 1/1/N:11,12,1,2,3,13,7,9,4,8,5,6,10,15,14,16,17,18/E:(16,17)/F:m/E:m/CRV:15.5/rA:37cCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s5s8;;s11;s12;s6;s7s8s13;d14;d14;s9s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s15;/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;4.408,3.2284,0;.8675,-.4975,0;4.7523,4.1673,0;5.0489,2.4608,0;.8675,1.5129,0;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;.5465,-.8808,0;

Duplicates CHEMBL102665_s0_p0_t1;CHEMBL102665_s0_p7_t0;CHEMBL102665_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102665_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102665_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102665_s0_p0_t1.sdf

Formula	C₁₃H₁₉N₂O₃
MW	251.3
InChIKey	LKLACERJZVBVMD-MHFVATTLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.0534
PSA	59.49
MR	75.8167
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.37243
PM7_Total_Energy_ev	-3101.69032
PM7_Electronic_Energy_ev	-20717.55943
PM7_Dipole_Debye	16.55762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.209
PM7_LUMO_Energy_ev	-4.219
PM7_COSMO_Area_square_ang	287.31
PM7_COSMO_Volue_cubic_ang	310.3
PM7_Electron_Affinity_ev	4.219
PM7_Ionization_Energy_ev	13.209
PM7_Energy_Gap_ev	8.99
PM7_Global_Hardness_ev	4.495
PM7_Global_Softness_ev	0.22246941045606228
PM7_Chemical_Potential_ev	-8.714
PM7_Electronigativity_ev	8.714
PM7_Back_Donation_Energy_ev	-1.12375
PM7_Electrophilicity_ev	8.44647341490545
OPENEYE_Name	(2~{S},4~{S})-2-(3-nitrophenyl)-4-propyl-morpholin-4-ium
SMILES	c1cc(cc(c1)N(=O)=O)C2C[NH+](CCO2)CCC
Canonical_SMILES	CCC[N@H+]1CCO[C@H](C1)c1cccc(c1)N(=O)=O
InChI	1/C13H18N2O3/c1-2-6-14-7-8-18-13(10-14)11-4-3-5-12(9-11)15(16)17/h3-5,9,13H,2,6-8,10H2,1H3/p+1/fC13H19N2O3/h14H/q+1
InChI_3D	1S/C13H18N2O3/c1-2-6-14-7-8-18-13(10-14)11-4-3-5-12(9-11)15(16)17/h3-5,9,13H,2,6-8,10H2,1H3/p+1/t13-/m1/s1
AuxInfo	1/1/N:11,12,1,2,3,13,7,9,4,8,5,6,10,15,14,16,17,18/E:(16,17)/F:m/E:m/CRV:15.5/rA:37cCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s5s8;;s11;s12;s6;s7s8s13;d14;d14;s9s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s15;/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;4.408,3.2284,0;.8675,-.4975,0;4.7523,4.1673,0;5.0489,2.4608,0;.8675,1.5129,0;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;.5465,-.8808,0;
Duplicates	CHEMBL102665_s0_p0_t1;CHEMBL102665_s0_p7_t0;CHEMBL102665_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102665_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102665_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102665_s0_p0_t1.sdf