CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102249_s0_p7 (2401)

Formula C₂₃H₃₄NO₂

MW 356.53

InChIKey NCDKHCUYZWQMFG-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 9

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 1

XLogP3 0

XLogP 5.04

logP 2.7303

PSA 41.74

MR 109.766

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.70589

PM7_Total_Energy_ev -4053.97839

PM7_Electronic_Energy_ev -37946.37755

PM7_Dipole_Debye 11.85267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.121

PM7_LUMO_Energy_ev -3.324

PM7_COSMO_Area_square_ang 376.66

PM7_COSMO_Volue_cubic_ang 483.99

PM7_Electron_Affinity_ev 3.324

PM7_Ionization_Energy_ev 12.121

PM7_Energy_Gap_ev 8.797

PM7_Global_Hardness_ev 4.3985

PM7_Global_Softness_ev 0.22735023303398885

PM7_Chemical_Potential_ev -7.7225

PM7_Electronigativity_ev 7.7225

PM7_Back_Donation_Energy_ev -1.099625

PM7_Electrophilicity_ev 6.779243634193475

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

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

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

InChI 1/C23H33NO2/c1-19(2)24(3)18-12-6-11-17-22(25)23(26,20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4,7-8,13-14,19,21,26H,5,9-11,15-18H2,1-3H3/p+1/fC23H34NO2/h24H/q+1

InChI_3D 1S/C23H33NO2/c1-19(2)24(3)18-12-6-11-17-22(25)23(26,20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4,7-8,13-14,19,21,26H,5,9-11,15-18H2,1-3H3/p+1/t23-/m0/s1

AuxInfo 1/1/N:16,17,18,3,10,1,4,5,11,12,19,2,6,7,13,14,21,20,22,8,15,9,23,24,25,26/E:(1,2)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;;s1;s2;s9s19;s16s17;s8s9s15;s18s20s22;d9;s23;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s24;/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;5.366,9.3226,0;3.134,9.4566,0;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;5.116,8.8896,0;5.616,9.7556,0;5.799,9.0726,0;3.384,9.8896,0;2.884,9.0235,0;2.701,9.7066,0;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;-1.25,3.3274,0;4.433,8.7066,0;

Duplicates CHEMBL102249_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102249_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102249_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102249_s0_p7.sdf

Formula	C₂₃H₃₄NO₂
MW	356.53
InChIKey	NCDKHCUYZWQMFG-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	9
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	1
XLogP3	0
XLogP	5.04
logP	2.7303
PSA	41.74
MR	109.766
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.70589
PM7_Total_Energy_ev	-4053.97839
PM7_Electronic_Energy_ev	-37946.37755
PM7_Dipole_Debye	11.85267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.121
PM7_LUMO_Energy_ev	-3.324
PM7_COSMO_Area_square_ang	376.66
PM7_COSMO_Volue_cubic_ang	483.99
PM7_Electron_Affinity_ev	3.324
PM7_Ionization_Energy_ev	12.121
PM7_Energy_Gap_ev	8.797
PM7_Global_Hardness_ev	4.3985
PM7_Global_Softness_ev	0.22735023303398885
PM7_Chemical_Potential_ev	-7.7225
PM7_Electronigativity_ev	7.7225
PM7_Back_Donation_Energy_ev	-1.099625
PM7_Electrophilicity_ev	6.779243634193475
OPENEYE_Name	(~{S})-[(7~{R})-7-cyclohexyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-isopropyl-methyl-ammonium
SMILES	C(#CC[NH+](C)C(C)C)CCC(=O)C(c1ccccc1)(C2CCCCC2)O
Canonical_SMILES	C[N@H+](C(C)C)CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O
InChI	1/C23H33NO2/c1-19(2)24(3)18-12-6-11-17-22(25)23(26,20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4,7-8,13-14,19,21,26H,5,9-11,15-18H2,1-3H3/p+1/fC23H34NO2/h24H/q+1
InChI_3D	1S/C23H33NO2/c1-19(2)24(3)18-12-6-11-17-22(25)23(26,20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4,7-8,13-14,19,21,26H,5,9-11,15-18H2,1-3H3/p+1/t23-/m0/s1
AuxInfo	1/1/N:16,17,18,3,10,1,4,5,11,12,19,2,6,7,13,14,21,20,22,8,15,9,23,24,25,26/E:(1,2)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;;s1;s2;s9s19;s16s17;s8s9s15;s18s20s22;d9;s23;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;s24;/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;5.366,9.3226,0;3.134,9.4566,0;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;5.116,8.8896,0;5.616,9.7556,0;5.799,9.0726,0;3.384,9.8896,0;2.884,9.0235,0;2.701,9.7066,0;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;-1.25,3.3274,0;4.433,8.7066,0;
Duplicates	CHEMBL102249_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102249_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102249_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102249_s0_p7.sdf