CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187617_s0_p0 (2529537)

Formula C₁₂H₁₇NO₂

MW 207.27

InChIKey AZPPDSUTCQQITA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.8139

PSA 44.48

MR 59.1464

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.98261

PM7_Total_Energy_ev -2479.79457

PM7_Electronic_Energy_ev -16464.939

PM7_Dipole_Debye 3.88369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev 0.225

PM7_COSMO_Area_square_ang 233.16

PM7_COSMO_Volue_cubic_ang 262

PM7_Electron_Affinity_ev -0.225

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 8.798

PM7_Global_Hardness_ev 4.399

PM7_Global_Softness_ev 0.22732439190725165

PM7_Chemical_Potential_ev -4.174

PM7_Electronigativity_ev 4.174

PM7_Back_Donation_Energy_ev -1.09975

PM7_Electrophilicity_ev 1.9802541486701524

OPENEYE_Name (4~{S})-8-methoxy-3,3-dimethyl-chroman-4-amine

SMILES c1cc2c(c(c1)OC)OCC(C2N)(C)C

Canonical_SMILES COc1cccc2c1OCC([C@@H]2N)(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

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/t11-/m1/s1

AuxInfo 1/0/N:10,11,12,1,2,3,7,4,6,5,8,9,13,15,14/E:(1,2)/rA:32cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/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;/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;1.4746,-1.8412,0;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;1.6445,-2.3114,0;.9824,-1.7532,0;

Duplicates CHEMBL5187617_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187617_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187617_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187617_s0_p0.sdf

Formula	C₁₂H₁₇NO₂
MW	207.27
InChIKey	AZPPDSUTCQQITA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.8139
PSA	44.48
MR	59.1464
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.98261
PM7_Total_Energy_ev	-2479.79457
PM7_Electronic_Energy_ev	-16464.939
PM7_Dipole_Debye	3.88369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	0.225
PM7_COSMO_Area_square_ang	233.16
PM7_COSMO_Volue_cubic_ang	262
PM7_Electron_Affinity_ev	-0.225
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	8.798
PM7_Global_Hardness_ev	4.399
PM7_Global_Softness_ev	0.22732439190725165
PM7_Chemical_Potential_ev	-4.174
PM7_Electronigativity_ev	4.174
PM7_Back_Donation_Energy_ev	-1.09975
PM7_Electrophilicity_ev	1.9802541486701524
OPENEYE_Name	(4~{S})-8-methoxy-3,3-dimethyl-chroman-4-amine
SMILES	c1cc2c(c(c1)OC)OCC(C2N)(C)C
Canonical_SMILES	COc1cccc2c1OCC([C@@H]2N)(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
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/t11-/m1/s1
AuxInfo	1/0/N:10,11,12,1,2,3,7,4,6,5,8,9,13,15,14/E:(1,2)/rA:32cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/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;/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;1.4746,-1.8412,0;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;1.6445,-2.3114,0;.9824,-1.7532,0;
Duplicates	CHEMBL5187617_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187617_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187617_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187617_s0_p0.sdf