CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102958_s0_p7 (3070)

Formula C₁₃H₁₈NO

MW 204.29

InChIKey ZVLGYAHPSXELHP-CJAHHFBONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 1.7519

PSA 24.67

MR 64.8405

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.72933

PM7_Total_Energy_ev -2314.7529

PM7_Electronic_Energy_ev -16129.88303

PM7_Dipole_Debye 8.05455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.842

PM7_LUMO_Energy_ev -3.601

PM7_COSMO_Area_square_ang 230.12

PM7_COSMO_Volue_cubic_ang 261.48

PM7_Electron_Affinity_ev 3.601

PM7_Ionization_Energy_ev 12.842

PM7_Energy_Gap_ev 9.241

PM7_Global_Hardness_ev 4.6205

PM7_Global_Softness_ev 0.21642679363705228

PM7_Chemical_Potential_ev -8.2215

PM7_Electronigativity_ev 8.2215

PM7_Back_Donation_Energy_ev -1.155125

PM7_Electrophilicity_ev 7.314474867438589

OPENEYE_Name (3~{S})-3-phenylquinuclidin-1-ium-3-ol

SMILES c1ccc(cc1)C2(C[NH+]3CCC2CC3)O

Canonical_SMILES O[C@]1(C[N@@H+]2CC[C@H]1CC2)c1ccccc1

InChI 1/C13H17NO/c15-13(11-4-2-1-3-5-11)10-14-8-6-12(13)7-9-14/h1-5,12,15H,6-10H2/p+1/fC13H18NO/h14H/q+1

InChI_3D 1S/C13H17NO/c15-13(11-4-2-1-3-5-11)10-14-8-6-12(13)7-9-14/h1-5,12,15H,6-10H2/p+1/t13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,9,10,11,6,12,13,14,15/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:33cCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s7s8;s6s11s12;s9s10s11;s13;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s14;/rC:4.1628,.6848,0;3.8226,-.2556,0;3.523,1.4534,0;2.8325,-.4292,0;2.5329,1.2798,0;2.1826,.3376,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,2.1473,0;1.0543,-1.6102,0;4.6553,.7712,0;4.1442,-.6384,0;3.6951,1.9228,0;2.6624,-.8994,0;2.213,1.664,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.7321,-1.9926,0;-.7521,2.6473,0;

Duplicates CHEMBL102958_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102958_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102958_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102958_s0_p7.sdf

Formula	C₁₃H₁₈NO
MW	204.29
InChIKey	ZVLGYAHPSXELHP-CJAHHFBONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	1.7519
PSA	24.67
MR	64.8405
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.72933
PM7_Total_Energy_ev	-2314.7529
PM7_Electronic_Energy_ev	-16129.88303
PM7_Dipole_Debye	8.05455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.842
PM7_LUMO_Energy_ev	-3.601
PM7_COSMO_Area_square_ang	230.12
PM7_COSMO_Volue_cubic_ang	261.48
PM7_Electron_Affinity_ev	3.601
PM7_Ionization_Energy_ev	12.842
PM7_Energy_Gap_ev	9.241
PM7_Global_Hardness_ev	4.6205
PM7_Global_Softness_ev	0.21642679363705228
PM7_Chemical_Potential_ev	-8.2215
PM7_Electronigativity_ev	8.2215
PM7_Back_Donation_Energy_ev	-1.155125
PM7_Electrophilicity_ev	7.314474867438589
OPENEYE_Name	(3~{S})-3-phenylquinuclidin-1-ium-3-ol
SMILES	c1ccc(cc1)C2(C[NH+]3CCC2CC3)O
Canonical_SMILES	O[C@]1(C[N@@H+]2CC[C@H]1CC2)c1ccccc1
InChI	1/C13H17NO/c15-13(11-4-2-1-3-5-11)10-14-8-6-12(13)7-9-14/h1-5,12,15H,6-10H2/p+1/fC13H18NO/h14H/q+1
InChI_3D	1S/C13H17NO/c15-13(11-4-2-1-3-5-11)10-14-8-6-12(13)7-9-14/h1-5,12,15H,6-10H2/p+1/t13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,9,10,11,6,12,13,14,15/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:33cCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s7s8;s6s11s12;s9s10s11;s13;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s14;/rC:4.1628,.6848,0;3.8226,-.2556,0;3.523,1.4534,0;2.8325,-.4292,0;2.5329,1.2798,0;2.1826,.3376,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,2.1473,0;1.0543,-1.6102,0;4.6553,.7712,0;4.1442,-.6384,0;3.6951,1.9228,0;2.6624,-.8994,0;2.213,1.664,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.7321,-1.9926,0;-.7521,2.6473,0;
Duplicates	CHEMBL102958_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102958_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102958_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102958_s0_p7.sdf