CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193164_s0_p7 (2535633)

Formula C₁₂H₁₈NO

MW 192.28

InChIKey PEBQLQPWCPCWDX-PKWPMFEMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 1.6966

PSA 36.87

MR 58.8781

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.40785

PM7_Total_Energy_ev -2192.3265

PM7_Electronic_Energy_ev -14662.47965

PM7_Dipole_Debye 9.34742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.278

PM7_LUMO_Energy_ev -3.926

PM7_COSMO_Area_square_ang 228.93

PM7_COSMO_Volue_cubic_ang 253.1

PM7_Electron_Affinity_ev 3.926

PM7_Ionization_Energy_ev 12.278

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -8.102

PM7_Electronigativity_ev 8.102

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 7.8594832375478925

OPENEYE_Name [(4~{R})-3,3,6-trimethylchroman-4-yl]ammonium

SMILES c1cc2c(cc1C)C(C(CO2)(C)C)[NH3+]

Canonical_SMILES Cc1ccc2c(c1)[C@H]([NH3+])C(CO2)(C)C

InChI 1/C12H17NO/c1-8-4-5-10-9(6-8)11(13)12(2,3)7-14-10/h4-6,11H,7,13H2,1-3H3/p+1/fC12H18NO/h13H/q+1

InChI_3D 1S/C12H17NO/c1-8-4-5-10-9(6-8)11(13)12(2,3)7-14-10/h4-6,11H,7,13H2,1-3H3/p+1/t11-/m0/s1

AuxInfo 1/1/N:10,11,12,1,2,3,7,5,4,6,8,9,13,14/E:(2,3)/F:m/E:m/rA:32cCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4;s7s8;s5;s9;s9;s8;s6s7;s1;s2;s3;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;5.2002,.2965,0;3.8152,-.9444,0;1.958,-1.2678,0;2.6052,1.5109,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;3.6497,1.4728,0;3.9696,.9156,0;2.9228,-.8872,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;4.2856,-.7748,0;3.9847,-1.4147,0;3.3448,-1.1139,0;1.5758,-.9455,0;1.6358,-1.65,0;2.3403,-1.59,0;

Duplicates CHEMBL5193164_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193164_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193164_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193164_s0_p7.sdf

Formula	C₁₂H₁₈NO
MW	192.28
InChIKey	PEBQLQPWCPCWDX-PKWPMFEMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	1.6966
PSA	36.87
MR	58.8781
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.40785
PM7_Total_Energy_ev	-2192.3265
PM7_Electronic_Energy_ev	-14662.47965
PM7_Dipole_Debye	9.34742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.278
PM7_LUMO_Energy_ev	-3.926
PM7_COSMO_Area_square_ang	228.93
PM7_COSMO_Volue_cubic_ang	253.1
PM7_Electron_Affinity_ev	3.926
PM7_Ionization_Energy_ev	12.278
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-8.102
PM7_Electronigativity_ev	8.102
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	7.8594832375478925
OPENEYE_Name	[(4~{R})-3,3,6-trimethylchroman-4-yl]ammonium
SMILES	c1cc2c(cc1C)C(C(CO2)(C)C)[NH3+]
Canonical_SMILES	Cc1ccc2c(c1)[C@H]([NH3+])C(CO2)(C)C
InChI	1/C12H17NO/c1-8-4-5-10-9(6-8)11(13)12(2,3)7-14-10/h4-6,11H,7,13H2,1-3H3/p+1/fC12H18NO/h13H/q+1
InChI_3D	1S/C12H17NO/c1-8-4-5-10-9(6-8)11(13)12(2,3)7-14-10/h4-6,11H,7,13H2,1-3H3/p+1/t11-/m0/s1
AuxInfo	1/1/N:10,11,12,1,2,3,7,5,4,6,8,9,13,14/E:(2,3)/F:m/E:m/rA:32cCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4;s7s8;s5;s9;s9;s8;s6s7;s1;s2;s3;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;5.2002,.2965,0;3.8152,-.9444,0;1.958,-1.2678,0;2.6052,1.5109,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;3.6497,1.4728,0;3.9696,.9156,0;2.9228,-.8872,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;4.2856,-.7748,0;3.9847,-1.4147,0;3.3448,-1.1139,0;1.5758,-.9455,0;1.6358,-1.65,0;2.3403,-1.59,0;
Duplicates	CHEMBL5193164_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193164_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193164_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193164_s0_p7.sdf