CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106280_s0_p7 (6603)

Formula C₂₁H₃₄NO₂

MW 332.51

InChIKey AJWIUYZZRKCLRT-LKCQEGJONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 2.7285

PSA 41.74

MR 101.99

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.6806

PM7_Total_Energy_ev -3809.26288

PM7_Electronic_Energy_ev -32467.34129

PM7_Dipole_Debye 32.03601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.271

PM7_LUMO_Energy_ev -4.17

PM7_COSMO_Area_square_ang 392.62

PM7_COSMO_Volue_cubic_ang 454.86

PM7_Electron_Affinity_ev 4.17

PM7_Ionization_Energy_ev 11.271

PM7_Energy_Gap_ev 7.101

PM7_Global_Hardness_ev 3.5505

PM7_Global_Softness_ev 0.2816504717645402

PM7_Chemical_Potential_ev -7.7205

PM7_Electronigativity_ev 7.7205

PM7_Back_Donation_Energy_ev -0.887625

PM7_Electrophilicity_ev 8.394045944233207

OPENEYE_Name [(7~{R})-7-cyclohexyl-7-hydroxy-6-oxo-7-phenyl-heptyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C(C(=O)CCCCC[NH+](C)C)(C2CCCCC2)O

Canonical_SMILES O=C([C@](c1ccccc1)(C1CCCCC1)O)CCCCC[NH+](C)C

InChI 1/C21H33NO2/c1-22(2)17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,24H,4-5,8-11,14-17H2,1-2H3/p+1/fC21H34NO2/h22H/q+1

InChI_3D 1S/C21H33NO2/c1-22(2)17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,24H,4-5,8-11,14-17H2,1-2H3/p+1/t21-/m0/s1

AuxInfo 1/1/N:14,15,1,8,18,2,3,9,10,17,19,4,5,11,12,16,20,6,13,7,21,22,23,24/E:(1,2)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s11s12;;;s7;s16;s17;s18;s19;s6s7s13;s14s15s20;d7;s21;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-4.866,8.4566,0;-4.5,9.8226,0;-1.5,4.6264,0;-2,5.4925,0;-2.5,6.3585,0;-3,7.2245,0;-3.5,8.0905,0;0,3.7604,0;-4,8.9566,0;-1.5,2.8944,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-4.616,8.0235,0;-5.116,8.8896,0;-5.299,8.2066,0;-4.933,9.5726,0;-4.067,10.0726,0;-4.75,10.2556,0;-1.067,4.8764,0;-1.933,4.3764,0;-2.433,5.2425,0;-1.567,5.7425,0;-2.933,6.1085,0;-2.067,6.6085,0;-3.433,6.9745,0;-2.567,7.4745,0;-3.933,7.8405,0;-3.067,8.3405,0;1.25,3.3274,0;-3.567,9.2066,0;

Duplicates CHEMBL106280_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106280_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106280_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106280_s0_p7.sdf

Formula	C₂₁H₃₄NO₂
MW	332.51
InChIKey	AJWIUYZZRKCLRT-LKCQEGJONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	2.7285
PSA	41.74
MR	101.99
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.6806
PM7_Total_Energy_ev	-3809.26288
PM7_Electronic_Energy_ev	-32467.34129
PM7_Dipole_Debye	32.03601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.271
PM7_LUMO_Energy_ev	-4.17
PM7_COSMO_Area_square_ang	392.62
PM7_COSMO_Volue_cubic_ang	454.86
PM7_Electron_Affinity_ev	4.17
PM7_Ionization_Energy_ev	11.271
PM7_Energy_Gap_ev	7.101
PM7_Global_Hardness_ev	3.5505
PM7_Global_Softness_ev	0.2816504717645402
PM7_Chemical_Potential_ev	-7.7205
PM7_Electronigativity_ev	7.7205
PM7_Back_Donation_Energy_ev	-0.887625
PM7_Electrophilicity_ev	8.394045944233207
OPENEYE_Name	[(7~{R})-7-cyclohexyl-7-hydroxy-6-oxo-7-phenyl-heptyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(C(=O)CCCCC[NH+](C)C)(C2CCCCC2)O
Canonical_SMILES	O=C([C@](c1ccccc1)(C1CCCCC1)O)CCCCC[NH+](C)C
InChI	1/C21H33NO2/c1-22(2)17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,24H,4-5,8-11,14-17H2,1-2H3/p+1/fC21H34NO2/h22H/q+1
InChI_3D	1S/C21H33NO2/c1-22(2)17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,24H,4-5,8-11,14-17H2,1-2H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:14,15,1,8,18,2,3,9,10,17,19,4,5,11,12,16,20,6,13,7,21,22,23,24/E:(1,2)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s11s12;;;s7;s16;s17;s18;s19;s6s7s13;s14s15s20;d7;s21;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-4.866,8.4566,0;-4.5,9.8226,0;-1.5,4.6264,0;-2,5.4925,0;-2.5,6.3585,0;-3,7.2245,0;-3.5,8.0905,0;0,3.7604,0;-4,8.9566,0;-1.5,2.8944,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-4.616,8.0235,0;-5.116,8.8896,0;-5.299,8.2066,0;-4.933,9.5726,0;-4.067,10.0726,0;-4.75,10.2556,0;-1.067,4.8764,0;-1.933,4.3764,0;-2.433,5.2425,0;-1.567,5.7425,0;-2.933,6.1085,0;-2.067,6.6085,0;-3.433,6.9745,0;-2.567,7.4745,0;-3.933,7.8405,0;-3.067,8.3405,0;1.25,3.3274,0;-3.567,9.2066,0;
Duplicates	CHEMBL106280_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106280_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106280_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106280_s0_p7.sdf