CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108173_s0_p0 (8740)

Formula C₂₀H₂₇NO₂

MW 313.44

InChIKey BLTUEXQAJVYGCR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 3

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 4.11

logP 4.4691

PSA 44.48

MR 95.7804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.90911

PM7_Total_Energy_ev -3597.60179

PM7_Electronic_Energy_ev -28805.90678

PM7_Dipole_Debye 3.63827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev 0.269

PM7_COSMO_Area_square_ang 366.04

PM7_COSMO_Volue_cubic_ang 425.52

PM7_Electron_Affinity_ev -0.269

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 9

PM7_Global_Hardness_ev 4.5

PM7_Global_Softness_ev 0.2222222222222222

PM7_Chemical_Potential_ev -4.231

PM7_Electronigativity_ev 4.231

PM7_Back_Donation_Energy_ev -1.125

PM7_Electrophilicity_ev 1.9890401111111111

OPENEYE_Name (2~{S})-1-[2,6-dimethoxy-4-(3-phenylpropyl)phenyl]propan-2-amine

SMILES c1ccc(cc1)CCCc2cc(c(c(c2)OC)CC(C)N)OC

Canonical_SMILES COc1cc(CCCc2ccccc2)cc(c1C[C@@H](N)C)OC

InChI 1/C20H27NO2/c1-15(21)12-18-19(22-2)13-17(14-20(18)23-3)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,13-15H,7,10-12,21H2,1-3H3

InChI_3D 1S/C20H27NO2/c1-15(21)12-18-19(22-2)13-17(14-20(18)23-3)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,13-15H,7,10-12,21H2,1-3H3/t15-/m0/s1

AuxInfo 1/0/N:13,14,15,1,2,3,19,4,5,16,17,18,6,7,20,8,9,10,11,12,21,22,23/E:(2,3)(5,6)(8,9)(13,14)(19,20)(22,23)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;;;;s8;s9;s10;s16s17;s13s18;s20;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,6.5117,0;-.8698,6.5143,0;0,2.0104,0;0,6.0104,0;-.0001,8.0156,0;.8697,7.5117,0;-.8743,7.5194,0;.0164,11.7655,0;1.7401,9.0092,0;-2.6063,7.5219,0;0,3.0104,0;0,5.0104,0;.0076,9.7655,0;0,4.0104,0;.012,10.7655,0;-.988,10.7699,0;1.7372,8.0092,0;-1.7396,8.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,6.261,0;-1.3024,6.2636,0;-.4836,11.7677,0;.5164,11.7633,0;.0186,12.2655,0;1.2401,9.0106,0;2.2401,9.0077,0;1.7415,9.5092,0;-2.3569,7.0885,0;-3.0397,7.2725,0;-2.8557,7.9553,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;.5076,9.7633,0;-.4924,9.7677,0;-.5,4.0104,0;.5,4.0104,0;.512,10.7633,0;-1.2361,11.204,0;-1.2399,10.338,0;

Duplicates CHEMBL108173_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108173_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108173_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108173_s0_p0.sdf

Formula	C₂₀H₂₇NO₂
MW	313.44
InChIKey	BLTUEXQAJVYGCR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	3
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	4.11
logP	4.4691
PSA	44.48
MR	95.7804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.90911
PM7_Total_Energy_ev	-3597.60179
PM7_Electronic_Energy_ev	-28805.90678
PM7_Dipole_Debye	3.63827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	0.269
PM7_COSMO_Area_square_ang	366.04
PM7_COSMO_Volue_cubic_ang	425.52
PM7_Electron_Affinity_ev	-0.269
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	9
PM7_Global_Hardness_ev	4.5
PM7_Global_Softness_ev	0.2222222222222222
PM7_Chemical_Potential_ev	-4.231
PM7_Electronigativity_ev	4.231
PM7_Back_Donation_Energy_ev	-1.125
PM7_Electrophilicity_ev	1.9890401111111111
OPENEYE_Name	(2~{S})-1-[2,6-dimethoxy-4-(3-phenylpropyl)phenyl]propan-2-amine
SMILES	c1ccc(cc1)CCCc2cc(c(c(c2)OC)CC(C)N)OC
Canonical_SMILES	COc1cc(CCCc2ccccc2)cc(c1C[C@@H](N)C)OC
InChI	1/C20H27NO2/c1-15(21)12-18-19(22-2)13-17(14-20(18)23-3)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,13-15H,7,10-12,21H2,1-3H3
InChI_3D	1S/C20H27NO2/c1-15(21)12-18-19(22-2)13-17(14-20(18)23-3)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,13-15H,7,10-12,21H2,1-3H3/t15-/m0/s1
AuxInfo	1/0/N:13,14,15,1,2,3,19,4,5,16,17,18,6,7,20,8,9,10,11,12,21,22,23/E:(2,3)(5,6)(8,9)(13,14)(19,20)(22,23)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;;;;s8;s9;s10;s16s17;s13s18;s20;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,6.5117,0;-.8698,6.5143,0;0,2.0104,0;0,6.0104,0;-.0001,8.0156,0;.8697,7.5117,0;-.8743,7.5194,0;.0164,11.7655,0;1.7401,9.0092,0;-2.6063,7.5219,0;0,3.0104,0;0,5.0104,0;.0076,9.7655,0;0,4.0104,0;.012,10.7655,0;-.988,10.7699,0;1.7372,8.0092,0;-1.7396,8.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,6.261,0;-1.3024,6.2636,0;-.4836,11.7677,0;.5164,11.7633,0;.0186,12.2655,0;1.2401,9.0106,0;2.2401,9.0077,0;1.7415,9.5092,0;-2.3569,7.0885,0;-3.0397,7.2725,0;-2.8557,7.9553,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;.5076,9.7633,0;-.4924,9.7677,0;-.5,4.0104,0;.5,4.0104,0;.512,10.7633,0;-1.2361,11.204,0;-1.2399,10.338,0;
Duplicates	CHEMBL108173_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108173_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108173_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108173_s0_p0.sdf