CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104352_s0_p7 (4514)

Formula C₂₁H₃₀NO₂

MW 328.47

InChIKey IUNGTAONURCOTE-KUBZGGMZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 2.3905

PSA 53.91

MR 100.058

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.26361

PM7_Total_Energy_ev -3753.82755

PM7_Electronic_Energy_ev -30769.17256

PM7_Dipole_Debye 28.76305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.492

PM7_LUMO_Energy_ev -4

PM7_COSMO_Area_square_ang 388.73

PM7_COSMO_Volue_cubic_ang 439.59

PM7_Electron_Affinity_ev 4

PM7_Ionization_Energy_ev 11.492

PM7_Energy_Gap_ev 7.492

PM7_Global_Hardness_ev 3.746

PM7_Global_Softness_ev 0.2669514148424987

PM7_Chemical_Potential_ev -7.746

PM7_Electronigativity_ev 7.746

PM7_Back_Donation_Energy_ev -0.9365

PM7_Electrophilicity_ev 8.00861131873999

OPENEYE_Name [(7~{R})-7-cyclohexyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-ethyl-ammonium

SMILES C(#CC[NH2+]CC)CCC(=O)C(c1ccccc1)(C2CCCCC2)O

Canonical_SMILES CC[NH2+]CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O

InChI 1/C21H29NO2/c1-2-22-17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,22,24H,2,4,8-10,14-17H2,1H3/p+1/fC21H30NO2/h22H/q+1

InChI_3D 1S/C21H29NO2/c1-2-22-17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,22,24H,2,4,8-10,14-17H2,1H3/p+1/t21-/m0/s1

AuxInfo 1/1/N:16,20,3,10,1,4,5,11,12,17,2,6,7,13,14,19,18,8,15,9,21,22,23,24/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;s1;s2;s9s17;s16;s8s9s15;s18s20;d9;s21;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;s22;/rC:2.5,6.3585,0;3,7.2245,0;;-.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;5,10.6886,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;4.5,9.8226,0;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;5.433,10.4386,0;4.567,10.9386,0;5.25,11.1216,0;1.567,5.7425,0;2.433,5.2425,0;3.933,7.8405,0;3.067,8.3405,0;1.933,4.3764,0;1.067,4.8764,0;4.067,10.0726,0;4.933,9.5726,0;4.433,8.7066,0;-1.25,3.3274,0;3.567,9.2066,0;

Duplicates CHEMBL104352_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104352_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104352_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104352_s0_p7.sdf

Formula	C₂₁H₃₀NO₂
MW	328.47
InChIKey	IUNGTAONURCOTE-KUBZGGMZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	2.3905
PSA	53.91
MR	100.058
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.26361
PM7_Total_Energy_ev	-3753.82755
PM7_Electronic_Energy_ev	-30769.17256
PM7_Dipole_Debye	28.76305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.492
PM7_LUMO_Energy_ev	-4
PM7_COSMO_Area_square_ang	388.73
PM7_COSMO_Volue_cubic_ang	439.59
PM7_Electron_Affinity_ev	4
PM7_Ionization_Energy_ev	11.492
PM7_Energy_Gap_ev	7.492
PM7_Global_Hardness_ev	3.746
PM7_Global_Softness_ev	0.2669514148424987
PM7_Chemical_Potential_ev	-7.746
PM7_Electronigativity_ev	7.746
PM7_Back_Donation_Energy_ev	-0.9365
PM7_Electrophilicity_ev	8.00861131873999
OPENEYE_Name	[(7~{R})-7-cyclohexyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-ethyl-ammonium
SMILES	C(#CC[NH2+]CC)CCC(=O)C(c1ccccc1)(C2CCCCC2)O
Canonical_SMILES	CC[NH2+]CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O
InChI	1/C21H29NO2/c1-2-22-17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,22,24H,2,4,8-10,14-17H2,1H3/p+1/fC21H30NO2/h22H/q+1
InChI_3D	1S/C21H29NO2/c1-2-22-17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,22,24H,2,4,8-10,14-17H2,1H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:16,20,3,10,1,4,5,11,12,17,2,6,7,13,14,19,18,8,15,9,21,22,23,24/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;s1;s2;s9s17;s16;s8s9s15;s18s20;d9;s21;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;s22;/rC:2.5,6.3585,0;3,7.2245,0;;-.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;5,10.6886,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;4.5,9.8226,0;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;5.433,10.4386,0;4.567,10.9386,0;5.25,11.1216,0;1.567,5.7425,0;2.433,5.2425,0;3.933,7.8405,0;3.067,8.3405,0;1.933,4.3764,0;1.067,4.8764,0;4.067,10.0726,0;4.933,9.5726,0;4.433,8.7066,0;-1.25,3.3274,0;3.567,9.2066,0;
Duplicates	CHEMBL104352_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104352_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104352_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104352_s0_p7.sdf