CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104392_s0_p7 (4564)

Formula C₂₃H₃₄NO₂

MW 356.53

InChIKey WVHUNUGPJVUITG-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 6

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 1

XLogP3 0

XLogP 5.04

logP 3.1691

PSA 53.91

MR 109.71

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.39015

PM7_Total_Energy_ev -4054.07135

PM7_Electronic_Energy_ev -34835.19106

PM7_Dipole_Debye 26.57432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.456

PM7_LUMO_Energy_ev -3.717

PM7_COSMO_Area_square_ang 418.41

PM7_COSMO_Volue_cubic_ang 484.91

PM7_Electron_Affinity_ev 3.717

PM7_Ionization_Energy_ev 11.456

PM7_Energy_Gap_ev 7.739

PM7_Global_Hardness_ev 3.8695

PM7_Global_Softness_ev 0.2584313218762114

PM7_Chemical_Potential_ev -7.5865

PM7_Electronigativity_ev 7.5865

PM7_Back_Donation_Energy_ev -0.967375

PM7_Electrophilicity_ev 7.437005071714692

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

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

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

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

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

AuxInfo 1/1/N:16,17,18,3,10,1,4,5,11,12,19,2,6,7,13,14,21,20,8,15,9,23,22,24,25,26/E:(1,2,3)(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;s8s9s15;s16s17s18;s20s23;d9;s22;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;s24;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;3.634,10.3226,0;5.366,9.3226,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;0,3.7604,0;4.5,9.8226,0;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;3.884,10.7556,0;3.384,9.8896,0;3.201,10.5726,0;5.116,8.8896,0;5.616,9.7556,0;5.799,9.0726,0;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;4.433,8.7066,0;-1.25,3.3274,0;3.567,9.2066,0;

Duplicates CHEMBL104392_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104392_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104392_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104392_s0_p7.sdf

Formula	C₂₃H₃₄NO₂
MW	356.53
InChIKey	WVHUNUGPJVUITG-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	6
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	1
XLogP3	0
XLogP	5.04
logP	3.1691
PSA	53.91
MR	109.71
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.39015
PM7_Total_Energy_ev	-4054.07135
PM7_Electronic_Energy_ev	-34835.19106
PM7_Dipole_Debye	26.57432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.456
PM7_LUMO_Energy_ev	-3.717
PM7_COSMO_Area_square_ang	418.41
PM7_COSMO_Volue_cubic_ang	484.91
PM7_Electron_Affinity_ev	3.717
PM7_Ionization_Energy_ev	11.456
PM7_Energy_Gap_ev	7.739
PM7_Global_Hardness_ev	3.8695
PM7_Global_Softness_ev	0.2584313218762114
PM7_Chemical_Potential_ev	-7.5865
PM7_Electronigativity_ev	7.5865
PM7_Back_Donation_Energy_ev	-0.967375
PM7_Electrophilicity_ev	7.437005071714692
OPENEYE_Name	~{tert}-butyl-[(7~{R})-7-cyclohexyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]ammonium
SMILES	C(#CC[NH2+]C(C)(C)C)CCC(=O)C(c1ccccc1)(C2CCCCC2)O
Canonical_SMILES	O=C([C@](c1ccccc1)(C1CCCCC1)O)CCC#CC[NH2+]C(C)(C)C
InChI	1/C23H33NO2/c1-22(2,3)24-18-12-6-11-17-21(25)23(26,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4,7-8,13-14,20,24,26H,5,9-11,15-18H2,1-3H3/p+1/fC23H34NO2/h24H/q+1
InChI_3D	1S/C23H33NO2/c1-22(2,3)24-18-12-6-11-17-21(25)23(26,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4,7-8,13-14,20,24,26H,5,9-11,15-18H2,1-3H3/p+1/t23-/m0/s1
AuxInfo	1/1/N:16,17,18,3,10,1,4,5,11,12,19,2,6,7,13,14,21,20,8,15,9,23,22,24,25,26/E:(1,2,3)(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;s8s9s15;s16s17s18;s20s23;d9;s22;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;s24;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;3.634,10.3226,0;5.366,9.3226,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;0,3.7604,0;4.5,9.8226,0;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;3.884,10.7556,0;3.384,9.8896,0;3.201,10.5726,0;5.116,8.8896,0;5.616,9.7556,0;5.799,9.0726,0;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;4.433,8.7066,0;-1.25,3.3274,0;3.567,9.2066,0;
Duplicates	CHEMBL104392_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104392_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104392_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104392_s0_p7.sdf