CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187617_s0_p7 (2529538)

Formula C₁₂H₁₈NO₂

MW 208.28

InChIKey AZPPDSUTCQQITA-RLXFMVOHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 1.3968

PSA 46.1

MR 60.4041

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.79143

PM7_Total_Energy_ev -2486.74972

PM7_Electronic_Energy_ev -16766.17112

PM7_Dipole_Debye 12.1602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.322

PM7_LUMO_Energy_ev -3.926

PM7_COSMO_Area_square_ang 236.27

PM7_COSMO_Volue_cubic_ang 266.07

PM7_Electron_Affinity_ev 3.926

PM7_Ionization_Energy_ev 12.322

PM7_Energy_Gap_ev 8.396

PM7_Global_Hardness_ev 4.198

PM7_Global_Softness_ev 0.23820867079561697

PM7_Chemical_Potential_ev -8.124

PM7_Electronigativity_ev 8.124

PM7_Back_Donation_Energy_ev -1.0495

PM7_Electrophilicity_ev 7.860811815150072

OPENEYE_Name [(4~{S})-8-methoxy-3,3-dimethyl-chroman-4-yl]ammonium

SMILES c1cc2c(c(c1)OC)OCC(C2[NH3+])(C)C

Canonical_SMILES COc1cccc2c1OCC([C@@H]2[NH3+])(C)C

InChI 1/C12H17NO2/c1-12(2)7-15-10-8(11(12)13)5-4-6-9(10)14-3/h4-6,11H,7,13H2,1-3H3/p+1/fC12H18NO2/h13H/q+1

InChI_3D 1S/C12H17NO2/c1-12(2)7-15-10-8(11(12)13)5-4-6-9(10)14-3/h4-6,11H,7,13H2,1-3H3/p+1/t11-/m1/s1

AuxInfo 1/1/N:10,11,12,1,2,3,7,4,6,5,8,9,13,15,14/E:(1,2)/F:m/E:m/rA:33cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;s7s8;s9;s9;;s8;s5s7;s6s12;s1;s2;s3;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;4.0695,-1.6499,0;1.7335,3.0141,0;1.958,-1.2678,0;2.6052,1.5109,0;.8676,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;3.6497,1.4728,0;3.9696,.9156,0;2.9228,-.8872,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;4.5399,-1.4804,0;3.5991,-1.8195,0;4.239,-2.1203,0;1.4833,3.447,0;2.1664,3.2643,0;1.9837,2.5812,0;2.3403,-1.59,0;1.6358,-1.65,0;1.5758,-.9455,0;

Duplicates CHEMBL5187617_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187617_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187617_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187617_s0_p7.sdf

Formula	C₁₂H₁₈NO₂
MW	208.28
InChIKey	AZPPDSUTCQQITA-RLXFMVOHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	1.3968
PSA	46.1
MR	60.4041
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.79143
PM7_Total_Energy_ev	-2486.74972
PM7_Electronic_Energy_ev	-16766.17112
PM7_Dipole_Debye	12.1602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.322
PM7_LUMO_Energy_ev	-3.926
PM7_COSMO_Area_square_ang	236.27
PM7_COSMO_Volue_cubic_ang	266.07
PM7_Electron_Affinity_ev	3.926
PM7_Ionization_Energy_ev	12.322
PM7_Energy_Gap_ev	8.396
PM7_Global_Hardness_ev	4.198
PM7_Global_Softness_ev	0.23820867079561697
PM7_Chemical_Potential_ev	-8.124
PM7_Electronigativity_ev	8.124
PM7_Back_Donation_Energy_ev	-1.0495
PM7_Electrophilicity_ev	7.860811815150072
OPENEYE_Name	[(4~{S})-8-methoxy-3,3-dimethyl-chroman-4-yl]ammonium
SMILES	c1cc2c(c(c1)OC)OCC(C2[NH3+])(C)C
Canonical_SMILES	COc1cccc2c1OCC([C@@H]2[NH3+])(C)C
InChI	1/C12H17NO2/c1-12(2)7-15-10-8(11(12)13)5-4-6-9(10)14-3/h4-6,11H,7,13H2,1-3H3/p+1/fC12H18NO2/h13H/q+1
InChI_3D	1S/C12H17NO2/c1-12(2)7-15-10-8(11(12)13)5-4-6-9(10)14-3/h4-6,11H,7,13H2,1-3H3/p+1/t11-/m1/s1
AuxInfo	1/1/N:10,11,12,1,2,3,7,4,6,5,8,9,13,15,14/E:(1,2)/F:m/E:m/rA:33cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;s7s8;s9;s9;;s8;s5s7;s6s12;s1;s2;s3;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;4.0695,-1.6499,0;1.7335,3.0141,0;1.958,-1.2678,0;2.6052,1.5109,0;.8676,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;3.6497,1.4728,0;3.9696,.9156,0;2.9228,-.8872,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;4.5399,-1.4804,0;3.5991,-1.8195,0;4.239,-2.1203,0;1.4833,3.447,0;2.1664,3.2643,0;1.9837,2.5812,0;2.3403,-1.59,0;1.6358,-1.65,0;1.5758,-.9455,0;
Duplicates	CHEMBL5187617_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187617_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187617_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187617_s0_p7.sdf