CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103436_s0_p0 (3540)

Formula C₁₃H₂₁NO₂

MW 223.31

InChIKey AZSJYUNXTSRXEI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 2.1964

PSA 21.7

MR 66.516

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.02791

PM7_Total_Energy_ev -2656.3532

PM7_Electronic_Energy_ev -18104.4088

PM7_Dipole_Debye 1.33837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.256

PM7_LUMO_Energy_ev 0.124

PM7_COSMO_Area_square_ang 270.28

PM7_COSMO_Volue_cubic_ang 305.89

PM7_Electron_Affinity_ev -0.124

PM7_Ionization_Energy_ev 8.256

PM7_Energy_Gap_ev 8.38

PM7_Global_Hardness_ev 4.19

PM7_Global_Softness_ev 0.2386634844868735

PM7_Chemical_Potential_ev -4.066

PM7_Electronigativity_ev 4.066

PM7_Back_Donation_Energy_ev -1.0475

PM7_Electrophilicity_ev 1.9728348448687352

OPENEYE_Name (2~{S})-1-(2,5-dimethoxyphenyl)-~{N},~{N}-dimethyl-propan-2-amine

SMILES c1cc(c(cc1OC)CC(C)N(C)C)OC

Canonical_SMILES COc1ccc(cc1C[C@@H](N(C)C)C)OC

InChI 1/C13H21NO2/c1-10(14(2)3)8-11-9-12(15-4)6-7-13(11)16-5/h6-7,9-10H,8H2,1-5H3

InChI_3D 1S/C13H21NO2/c1-10(14(2)3)8-11-9-12(15-4)6-7-13(11)16-5/h6-7,9-10H,8H2,1-5H3/t10-/m0/s1

AuxInfo 1/0/N:7,8,9,10,11,1,2,12,3,13,4,5,6,14,15,16/E:(2,3)/rA:37cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;s4;s7s12;s8s9s13;s5s10;s6s11;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.7299,.2651,0;3.9645,1.1275,0;3.1029,2.6301,0;.866,-1.5,0;-.866,3.5104,0;1.735,2.0001,0;2.2324,1.1326,0;3.0999,1.6301,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.1636,.5139,0;2.2961,.0164,0;2.9786,-.1686,0;3.7132,.6953,0;4.2158,1.5598,0;4.3968,.8763,0;3.6029,2.6286,0;2.6029,2.6316,0;3.1044,3.1301,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.1687,2.2489,0;1.4863,2.4339,0;1.7987,.8839,0;

Duplicates CHEMBL103436_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103436_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103436_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103436_s0_p0.sdf

Formula	C₁₃H₂₁NO₂
MW	223.31
InChIKey	AZSJYUNXTSRXEI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	2.1964
PSA	21.7
MR	66.516
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.02791
PM7_Total_Energy_ev	-2656.3532
PM7_Electronic_Energy_ev	-18104.4088
PM7_Dipole_Debye	1.33837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.256
PM7_LUMO_Energy_ev	0.124
PM7_COSMO_Area_square_ang	270.28
PM7_COSMO_Volue_cubic_ang	305.89
PM7_Electron_Affinity_ev	-0.124
PM7_Ionization_Energy_ev	8.256
PM7_Energy_Gap_ev	8.38
PM7_Global_Hardness_ev	4.19
PM7_Global_Softness_ev	0.2386634844868735
PM7_Chemical_Potential_ev	-4.066
PM7_Electronigativity_ev	4.066
PM7_Back_Donation_Energy_ev	-1.0475
PM7_Electrophilicity_ev	1.9728348448687352
OPENEYE_Name	(2~{S})-1-(2,5-dimethoxyphenyl)-~{N},~{N}-dimethyl-propan-2-amine
SMILES	c1cc(c(cc1OC)CC(C)N(C)C)OC
Canonical_SMILES	COc1ccc(cc1C[C@@H](N(C)C)C)OC
InChI	1/C13H21NO2/c1-10(14(2)3)8-11-9-12(15-4)6-7-13(11)16-5/h6-7,9-10H,8H2,1-5H3
InChI_3D	1S/C13H21NO2/c1-10(14(2)3)8-11-9-12(15-4)6-7-13(11)16-5/h6-7,9-10H,8H2,1-5H3/t10-/m0/s1
AuxInfo	1/0/N:7,8,9,10,11,1,2,12,3,13,4,5,6,14,15,16/E:(2,3)/rA:37cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;s4;s7s12;s8s9s13;s5s10;s6s11;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.7299,.2651,0;3.9645,1.1275,0;3.1029,2.6301,0;.866,-1.5,0;-.866,3.5104,0;1.735,2.0001,0;2.2324,1.1326,0;3.0999,1.6301,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.1636,.5139,0;2.2961,.0164,0;2.9786,-.1686,0;3.7132,.6953,0;4.2158,1.5598,0;4.3968,.8763,0;3.6029,2.6286,0;2.6029,2.6316,0;3.1044,3.1301,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;2.1687,2.2489,0;1.4863,2.4339,0;1.7987,.8839,0;
Duplicates	CHEMBL103436_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103436_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103436_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103436_s0_p0.sdf