CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188774_s0_p7 (2530772)

Formula C₂₃H₃₄NO₂

MW 356.53

InChIKey IKHWLHPJQKCKJG-SRRJXZJFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 10

Chiral_Centers 1

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 1

XLogP3 0

XLogP 6.74

logP 5.5162

PSA 30.74

MR 113.807

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.51997

PM7_Total_Energy_ev -4053.99949

PM7_Electronic_Energy_ev -34780.6156

PM7_Dipole_Debye 15.33459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.859

PM7_LUMO_Energy_ev -3.978

PM7_COSMO_Area_square_ang 434.99

PM7_COSMO_Volue_cubic_ang 495.87

PM7_Electron_Affinity_ev 3.978

PM7_Ionization_Energy_ev 12.859

PM7_Energy_Gap_ev 8.881

PM7_Global_Hardness_ev 4.4405

PM7_Global_Softness_ev 0.22519986488008106

PM7_Chemical_Potential_ev -8.4185

PM7_Electronigativity_ev 8.4185

PM7_Back_Donation_Energy_ev -1.110125

PM7_Electrophilicity_ev 7.980085829298503

OPENEYE_Name methyl 4-[(1~{R})-1-pyrrolidin-1-ium-1-ylundec-2-ynyl]benzoate

SMILES C(#CC(c1ccc(cc1)C(=O)OC)[NH+]2CCCC2)CCCCCCCC

Canonical_SMILES CCCCCCCCC#C[C@H]([NH+]1CCCC1)c1ccc(cc1)C(=O)OC

InChI 1/C23H33NO2/c1-3-4-5-6-7-8-9-10-13-22(24-18-11-12-19-24)20-14-16-21(17-15-20)23(25)26-2/h14-17,22H,3-9,11-12,18-19H2,1-2H3/p+1/fC23H34NO2/h24H/q+1

InChI_3D 1S/C23H33NO2/c1-3-4-5-6-7-8-9-10-13-22(24-18-11-12-19-24)20-14-16-21(17-15-20)23(25)26-2/h14-17,22H,3-9,11-12,18-19H2,1-2H3/p+1/t22-/m0/s1

AuxInfo 1/1/N:14,15,17,19,21,22,20,18,16,1,10,11,2,5,6,3,4,12,13,8,7,23,9,24,25,26/E:(11,12)(14,15)(16,17)(18,19)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;s7;;s10;s10;s11;;;s1;s14;s16;s17;s18;s19;s20s21;s2s8;s12s13s23;d9;s9s15;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:-2.1564,1.4991,0;-1.4147,2.1698,0;-1.7151,5.2862,0;-3.0019,4.1225,0;-1.0409,4.5407,0;-2.3277,3.3769,0;-2.6922,5.0734,0;-1.3437,3.5823,0;-3.3629,5.815,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-8.0899,-3.8668,0;-5.0114,6.3467,0;-2.8981,.8283,0;-7.3482,-3.1961,0;-3.6398,.1576,0;-6.6065,-2.5254,0;-4.3815,-.5131,0;-5.8648,-1.8546,0;-5.1232,-1.1839,0;-.673,2.8406,0;.5008,1.5426,0;-3.056,6.7668,0;-4.3406,5.605,0;-1.5623,5.7623,0;-3.4909,4.0182,0;-.5523,4.6471,0;-2.4826,2.9015,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-7.7545,-4.2377,0;-8.4253,-3.496,0;-8.4608,-4.2022,0;-5.3822,6.0113,0;-4.6405,6.6821,0;-5.3467,6.7176,0;-2.5627,.4575,0;-3.2334,1.1992,0;-7.6836,-2.8253,0;-7.0129,-3.5669,0;-3.3044,-.2132,0;-3.9751,.5284,0;-6.9419,-2.1545,0;-6.2712,-2.8962,0;-4.0461,-.884,0;-4.7168,-.1423,0;-6.2002,-1.4838,0;-5.5295,-2.2255,0;-4.7878,-1.5547,0;-5.4585,-.813,0;-.3021,3.1759,0;.835,1.9145,0;

Duplicates CHEMBL5188774_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188774_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188774_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188774_s0_p7.sdf

Formula	C₂₃H₃₄NO₂
MW	356.53
InChIKey	IKHWLHPJQKCKJG-SRRJXZJFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	10
Chiral_Centers	1
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	1
XLogP3	0
XLogP	6.74
logP	5.5162
PSA	30.74
MR	113.807
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.51997
PM7_Total_Energy_ev	-4053.99949
PM7_Electronic_Energy_ev	-34780.6156
PM7_Dipole_Debye	15.33459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.859
PM7_LUMO_Energy_ev	-3.978
PM7_COSMO_Area_square_ang	434.99
PM7_COSMO_Volue_cubic_ang	495.87
PM7_Electron_Affinity_ev	3.978
PM7_Ionization_Energy_ev	12.859
PM7_Energy_Gap_ev	8.881
PM7_Global_Hardness_ev	4.4405
PM7_Global_Softness_ev	0.22519986488008106
PM7_Chemical_Potential_ev	-8.4185
PM7_Electronigativity_ev	8.4185
PM7_Back_Donation_Energy_ev	-1.110125
PM7_Electrophilicity_ev	7.980085829298503
OPENEYE_Name	methyl 4-[(1~{R})-1-pyrrolidin-1-ium-1-ylundec-2-ynyl]benzoate
SMILES	C(#CC(c1ccc(cc1)C(=O)OC)[NH+]2CCCC2)CCCCCCCC
Canonical_SMILES	CCCCCCCCC#C[C@H]([NH+]1CCCC1)c1ccc(cc1)C(=O)OC
InChI	1/C23H33NO2/c1-3-4-5-6-7-8-9-10-13-22(24-18-11-12-19-24)20-14-16-21(17-15-20)23(25)26-2/h14-17,22H,3-9,11-12,18-19H2,1-2H3/p+1/fC23H34NO2/h24H/q+1
InChI_3D	1S/C23H33NO2/c1-3-4-5-6-7-8-9-10-13-22(24-18-11-12-19-24)20-14-16-21(17-15-20)23(25)26-2/h14-17,22H,3-9,11-12,18-19H2,1-2H3/p+1/t22-/m0/s1
AuxInfo	1/1/N:14,15,17,19,21,22,20,18,16,1,10,11,2,5,6,3,4,12,13,8,7,23,9,24,25,26/E:(11,12)(14,15)(16,17)(18,19)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;s7;;s10;s10;s11;;;s1;s14;s16;s17;s18;s19;s20s21;s2s8;s12s13s23;d9;s9s15;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:-2.1564,1.4991,0;-1.4147,2.1698,0;-1.7151,5.2862,0;-3.0019,4.1225,0;-1.0409,4.5407,0;-2.3277,3.3769,0;-2.6922,5.0734,0;-1.3437,3.5823,0;-3.3629,5.815,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-8.0899,-3.8668,0;-5.0114,6.3467,0;-2.8981,.8283,0;-7.3482,-3.1961,0;-3.6398,.1576,0;-6.6065,-2.5254,0;-4.3815,-.5131,0;-5.8648,-1.8546,0;-5.1232,-1.1839,0;-.673,2.8406,0;.5008,1.5426,0;-3.056,6.7668,0;-4.3406,5.605,0;-1.5623,5.7623,0;-3.4909,4.0182,0;-.5523,4.6471,0;-2.4826,2.9015,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-7.7545,-4.2377,0;-8.4253,-3.496,0;-8.4608,-4.2022,0;-5.3822,6.0113,0;-4.6405,6.6821,0;-5.3467,6.7176,0;-2.5627,.4575,0;-3.2334,1.1992,0;-7.6836,-2.8253,0;-7.0129,-3.5669,0;-3.3044,-.2132,0;-3.9751,.5284,0;-6.9419,-2.1545,0;-6.2712,-2.8962,0;-4.0461,-.884,0;-4.7168,-.1423,0;-6.2002,-1.4838,0;-5.5295,-2.2255,0;-4.7878,-1.5547,0;-5.4585,-.813,0;-.3021,3.1759,0;.835,1.9145,0;
Duplicates	CHEMBL5188774_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188774_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188774_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188774_s0_p7.sdf