CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111170_m2_s0_p0 (12136)

Formula C₁₆H₂₁NO₂

MW 259.35

InChIKey XCWSLOVJMRJMLW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 2.2351

PSA 29.54

MR 76.147

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.75419

PM7_Total_Energy_ev -3023.59081

PM7_Electronic_Energy_ev -22379.4806

PM7_Dipole_Debye 2.93085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev 0.184

PM7_COSMO_Area_square_ang 296.44

PM7_COSMO_Volue_cubic_ang 350.41

PM7_Electron_Affinity_ev -0.184

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 8.953

PM7_Global_Hardness_ev 4.4765

PM7_Global_Softness_ev 0.22338880822070814

PM7_Chemical_Potential_ev -4.2925

PM7_Electronigativity_ev 4.2925

PM7_Back_Donation_Energy_ev -1.119125

PM7_Electrophilicity_ev 2.05803152574556

OPENEYE_Name allyl (1~{S},2~{R})-2-[(dimethylamino)methyl]-1-phenyl-cyclopropanecarboxylate

SMILES c1ccc(cc1)C2(CC2CN(C)C)C(=O)OCC=C

Canonical_SMILES C=CCOC(=O)[C@]1(C[C@H]1CN(C)C)c1ccccc1

InChI 1/C16H21NO2/c1-4-10-19-15(18)16(11-14(16)12-17(2)3)13-8-6-5-7-9-13/h4-9,14H,1,10-12H2,2-3H3

InChI_3D 1S/C16H21NO2/c1-4-10-19-15(18)16(11-14(16)12-17(2)3)13-8-6-5-7-9-13/h4-9,14H,1,10-12H2,2-3H3/t14-,16+/m0/s1

AuxInfo 1/0/N:7,13,14,8,1,2,3,4,5,15,10,16,6,11,9,12,17,18,19/E:(2,3)(6,7)(8,9)/rA:40cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s10;s6s9s10s11;;;s8;s11;s13s14s16;d9;s9s15;s1;s2;s3;s4;s5;s7;s7;s8;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.2407,2.7523,0;-3.5974,3.5179,0;-.9847,3.9348,0;.9865,3.9351,0;.344,4.7014,0;0,3.7604,0;1.7719,7.7466,0;3.0979,6.6323,0;-2.6127,3.3435,0;1.4699,6.0411,0;2.1132,6.8067,0;-1.326,4.8747,0;-1.628,3.1692,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7331,2.8395,0;-4.0701,2.2824,0;-3.7681,3.9879,0;1.4195,4.1851,0;1.1577,3.4653,0;-.0887,4.9518,0;1.3019,7.576,0;2.2418,7.9173,0;1.6012,8.2166,0;3.1851,7.1247,0;3.0107,6.14,0;3.5902,6.5452,0;-2.6999,2.8512,0;-2.5255,3.8359,0;1.8527,5.7195,0;1.0871,6.3628,0;

Duplicates CHEMBL111170_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111170_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111170_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111170_m2_s0_p0.sdf

Formula	C₁₆H₂₁NO₂
MW	259.35
InChIKey	XCWSLOVJMRJMLW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	2.2351
PSA	29.54
MR	76.147
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.75419
PM7_Total_Energy_ev	-3023.59081
PM7_Electronic_Energy_ev	-22379.4806
PM7_Dipole_Debye	2.93085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	0.184
PM7_COSMO_Area_square_ang	296.44
PM7_COSMO_Volue_cubic_ang	350.41
PM7_Electron_Affinity_ev	-0.184
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	8.953
PM7_Global_Hardness_ev	4.4765
PM7_Global_Softness_ev	0.22338880822070814
PM7_Chemical_Potential_ev	-4.2925
PM7_Electronigativity_ev	4.2925
PM7_Back_Donation_Energy_ev	-1.119125
PM7_Electrophilicity_ev	2.05803152574556
OPENEYE_Name	allyl (1~{S},2~{R})-2-[(dimethylamino)methyl]-1-phenyl-cyclopropanecarboxylate
SMILES	c1ccc(cc1)C2(CC2CN(C)C)C(=O)OCC=C
Canonical_SMILES	C=CCOC(=O)[C@]1(C[C@H]1CN(C)C)c1ccccc1
InChI	1/C16H21NO2/c1-4-10-19-15(18)16(11-14(16)12-17(2)3)13-8-6-5-7-9-13/h4-9,14H,1,10-12H2,2-3H3
InChI_3D	1S/C16H21NO2/c1-4-10-19-15(18)16(11-14(16)12-17(2)3)13-8-6-5-7-9-13/h4-9,14H,1,10-12H2,2-3H3/t14-,16+/m0/s1
AuxInfo	1/0/N:7,13,14,8,1,2,3,4,5,15,10,16,6,11,9,12,17,18,19/E:(2,3)(6,7)(8,9)/rA:40cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s10;s6s9s10s11;;;s8;s11;s13s14s16;d9;s9s15;s1;s2;s3;s4;s5;s7;s7;s8;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.2407,2.7523,0;-3.5974,3.5179,0;-.9847,3.9348,0;.9865,3.9351,0;.344,4.7014,0;0,3.7604,0;1.7719,7.7466,0;3.0979,6.6323,0;-2.6127,3.3435,0;1.4699,6.0411,0;2.1132,6.8067,0;-1.326,4.8747,0;-1.628,3.1692,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7331,2.8395,0;-4.0701,2.2824,0;-3.7681,3.9879,0;1.4195,4.1851,0;1.1577,3.4653,0;-.0887,4.9518,0;1.3019,7.576,0;2.2418,7.9173,0;1.6012,8.2166,0;3.1851,7.1247,0;3.0107,6.14,0;3.5902,6.5452,0;-2.6999,2.8512,0;-2.5255,3.8359,0;1.8527,5.7195,0;1.0871,6.3628,0;
Duplicates	CHEMBL111170_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111170_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111170_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111170_m2_s0_p0.sdf