CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111170_m2_s0_p7 (12137)

Formula C₁₆H₂₂NO₂

MW 260.36

InChIKey XCWSLOVJMRJMLW-FJJNBWIANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 0.818

PSA 30.74

MR 77.4047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.21275

PM7_Total_Energy_ev -3031.00678

PM7_Electronic_Energy_ev -22869.30273

PM7_Dipole_Debye 11.26827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.376

PM7_LUMO_Energy_ev -3.803

PM7_COSMO_Area_square_ang 294.25

PM7_COSMO_Volue_cubic_ang 351.03

PM7_Electron_Affinity_ev 3.803

PM7_Ionization_Energy_ev 12.376

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -8.0895

PM7_Electronigativity_ev 8.0895

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 7.633268429954509

OPENEYE_Name [(1~{R},2~{S})-2-allyloxycarbonyl-2-phenyl-cyclopropyl]methyl-dimethyl-ammonium

SMILES c1ccc(cc1)C2(CC2C[NH+](C)C)C(=O)OCC=C

Canonical_SMILES C=CCOC(=O)[C@]1(C[C@H]1C[NH+](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/p+1/fC16H22NO2/h17H/q+1

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/p+1/t14-,16+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.6772,3.8386,0;4.3359,2.8987,0;1.7232,3.3155,0;-.9865,3.1851,0;-.344,3.9514,0;0,3.0104,0;-.8651,6.1259,0;-2.3963,4.8392,0;3.3512,2.7243,0;-.9874,4.7169,0;-1.6307,5.4825,0;2.0645,4.2555,0;2.3665,2.55,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.1696,3.9258,0;4.3556,4.2214,0;4.6576,2.5159,0;-1.4196,3.4351,0;-1.1577,2.7153,0;.0887,4.2018,0;-1.1868,6.5087,0;-.5435,5.7431,0;-.4823,6.4475,0;-2.718,5.222,0;-2.0746,4.4564,0;-2.7791,4.5175,0;3.264,3.2167,0;3.4384,2.232,0;-.6046,5.0386,0;-1.3702,4.3953,0;-1.9524,5.8653,0;

Duplicates CHEMBL111170_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111170_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111170_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111170_m2_s0_p7.sdf

Formula	C₁₆H₂₂NO₂
MW	260.36
InChIKey	XCWSLOVJMRJMLW-FJJNBWIANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	0.818
PSA	30.74
MR	77.4047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.21275
PM7_Total_Energy_ev	-3031.00678
PM7_Electronic_Energy_ev	-22869.30273
PM7_Dipole_Debye	11.26827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.376
PM7_LUMO_Energy_ev	-3.803
PM7_COSMO_Area_square_ang	294.25
PM7_COSMO_Volue_cubic_ang	351.03
PM7_Electron_Affinity_ev	3.803
PM7_Ionization_Energy_ev	12.376
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-8.0895
PM7_Electronigativity_ev	8.0895
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	7.633268429954509
OPENEYE_Name	[(1~{R},2~{S})-2-allyloxycarbonyl-2-phenyl-cyclopropyl]methyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C2(CC2C[NH+](C)C)C(=O)OCC=C
Canonical_SMILES	C=CCOC(=O)[C@]1(C[C@H]1C[NH+](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/p+1/fC16H22NO2/h17H/q+1
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/p+1/t14-,16+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.6772,3.8386,0;4.3359,2.8987,0;1.7232,3.3155,0;-.9865,3.1851,0;-.344,3.9514,0;0,3.0104,0;-.8651,6.1259,0;-2.3963,4.8392,0;3.3512,2.7243,0;-.9874,4.7169,0;-1.6307,5.4825,0;2.0645,4.2555,0;2.3665,2.55,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.1696,3.9258,0;4.3556,4.2214,0;4.6576,2.5159,0;-1.4196,3.4351,0;-1.1577,2.7153,0;.0887,4.2018,0;-1.1868,6.5087,0;-.5435,5.7431,0;-.4823,6.4475,0;-2.718,5.222,0;-2.0746,4.4564,0;-2.7791,4.5175,0;3.264,3.2167,0;3.4384,2.232,0;-.6046,5.0386,0;-1.3702,4.3953,0;-1.9524,5.8653,0;
Duplicates	CHEMBL111170_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111170_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111170_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111170_m2_s0_p7.sdf