CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102665_s0_p0_t0 (2804)

Formula C₁₃H₁₈N₂O₃

MW 250.3

InChIKey LKLACERJZVBVMD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 2.7306

PSA 62.13

MR 73.2735

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.14496

PM7_Total_Energy_ev -3094.72022

PM7_Electronic_Energy_ev -20458.96259

PM7_Dipole_Debye 5.39287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -1.24

PM7_COSMO_Area_square_ang 285.59

PM7_COSMO_Volue_cubic_ang 306.22

PM7_Electron_Affinity_ev 1.24

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -5.183

PM7_Electronigativity_ev 5.183

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 3.406478442810043

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

SMILES c1cc(cc(c1)[N+](=O)[O-])C2CN(CCO2)CCC

Canonical_SMILES CCCN1CCO[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

InChI_3D 1S/C13H19N2O3/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,(H,16,17)/t13-/m1/s1

AuxInfo 1/0/N:11,12,1,2,3,13,7,9,4,8,5,6,10,14,15,16,17,18/E:(16,17)/CRV:15.5/rA:36cCCCCCCCCCCCCCNN+O-OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s5s8;;s11;s12;s7s8s13;s6;s15;d15;s9s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;/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;4.408,3.2284,0;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;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;

Duplicates CHEMBL102665_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102665_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102665_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102665_s0_p0_t0.sdf

Formula	C₁₃H₁₈N₂O₃
MW	250.3
InChIKey	LKLACERJZVBVMD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	2.7306
PSA	62.13
MR	73.2735
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.14496
PM7_Total_Energy_ev	-3094.72022
PM7_Electronic_Energy_ev	-20458.96259
PM7_Dipole_Debye	5.39287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-1.24
PM7_COSMO_Area_square_ang	285.59
PM7_COSMO_Volue_cubic_ang	306.22
PM7_Electron_Affinity_ev	1.24
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-5.183
PM7_Electronigativity_ev	5.183
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	3.406478442810043
OPENEYE_Name	(2~{S},4~{S})-2-(3-nitrophenyl)-4-propyl-morpholine
SMILES	c1cc(cc(c1)[N+](=O)[O-])C2CN(CCO2)CCC
Canonical_SMILES	CCCN1CCO[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
InChI_3D	1S/C13H19N2O3/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,(H,16,17)/t13-/m1/s1
AuxInfo	1/0/N:11,12,1,2,3,13,7,9,4,8,5,6,10,14,15,16,17,18/E:(16,17)/CRV:15.5/rA:36cCCCCCCCCCCCCCNN+O-OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s5s8;;s11;s12;s7s8s13;s6;s15;d15;s9s10;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;/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;4.408,3.2284,0;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;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;
Duplicates	CHEMBL102665_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102665_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102665_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102665_s0_p0_t0.sdf