CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105152_s0_p0 (5353)

Formula C₁₉H₂₅NO

MW 283.41

InChIKey AKYIEPLSCWRCPO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 4.4605

PSA 35.25

MR 89.2884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.04814

PM7_Total_Energy_ev -3152.72807

PM7_Electronic_Energy_ev -23914.0246

PM7_Dipole_Debye 2.12633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev 0.189

PM7_COSMO_Area_square_ang 343.12

PM7_COSMO_Volue_cubic_ang 389.15

PM7_Electron_Affinity_ev -0.189

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 8.982

PM7_Global_Hardness_ev 4.491

PM7_Global_Softness_ev 0.22266755733689603

PM7_Chemical_Potential_ev -4.302

PM7_Electronigativity_ev 4.302

PM7_Back_Donation_Energy_ev -1.12275

PM7_Electrophilicity_ev 2.060476953907816

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

SMILES c1ccc(cc1)CCCc2ccc(cc2OC)CC(C)N

Canonical_SMILES COc1cc(ccc1CCCc1ccccc1)C[C@@H](N)C

InChI 1/C19H25NO/c1-15(20)13-17-11-12-18(19(14-17)21-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14-15H,6,9-10,13,20H2,1-2H3

InChI_3D 1S/C19H25NO/c1-15(20)13-17-11-12-18(19(14-17)21-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14-15H,6,9-10,13,20H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:13,14,1,2,3,18,4,5,15,17,6,7,16,8,19,9,10,11,12,20,21/E:(4,5)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s9;s10;s11;s15s17;s13s16;s19;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5001,3.8825,0;-3.5,3.8824,0;-4.5051,2.1473,0;0,2.0104,0;-5.0051,3.0193,0;-3,3.0104,0;-3.5,2.1384,0;-6.7639,1.0271,0;-3.5051,.4064,0;0,3.0104,0;-6.7551,3.027,0;-2,3.0104,0;-1,3.0104,0;-6.7595,2.0271,0;-7.7595,2.0315,0;-3.0026,1.2709,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7488,4.3162,0;-3.2494,4.315,0;-4.7577,1.7158,0;-6.2639,1.0249,0;-7.2639,1.0293,0;-6.7661,.5271,0;-3.9374,.6577,0;-3.0728,.1551,0;-3.7564,-.0259,0;0,3.5104,0;.5,3.0104,0;-7.2551,3.0292,0;-6.7529,3.527,0;-2,3.5104,0;-2,2.5104,0;-1,2.5104,0;-1,3.5104,0;-6.2595,2.0249,0;-8.0114,1.5995,0;-8.0076,2.4656,0;

Duplicates CHEMBL105152_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105152_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105152_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105152_s0_p0.sdf

Formula	C₁₉H₂₅NO
MW	283.41
InChIKey	AKYIEPLSCWRCPO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	4.4605
PSA	35.25
MR	89.2884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.04814
PM7_Total_Energy_ev	-3152.72807
PM7_Electronic_Energy_ev	-23914.0246
PM7_Dipole_Debye	2.12633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	0.189
PM7_COSMO_Area_square_ang	343.12
PM7_COSMO_Volue_cubic_ang	389.15
PM7_Electron_Affinity_ev	-0.189
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	8.982
PM7_Global_Hardness_ev	4.491
PM7_Global_Softness_ev	0.22266755733689603
PM7_Chemical_Potential_ev	-4.302
PM7_Electronigativity_ev	4.302
PM7_Back_Donation_Energy_ev	-1.12275
PM7_Electrophilicity_ev	2.060476953907816
OPENEYE_Name	(2~{S})-1-[3-methoxy-4-(3-phenylpropyl)phenyl]propan-2-amine
SMILES	c1ccc(cc1)CCCc2ccc(cc2OC)CC(C)N
Canonical_SMILES	COc1cc(ccc1CCCc1ccccc1)C[C@@H](N)C
InChI	1/C19H25NO/c1-15(20)13-17-11-12-18(19(14-17)21-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14-15H,6,9-10,13,20H2,1-2H3
InChI_3D	1S/C19H25NO/c1-15(20)13-17-11-12-18(19(14-17)21-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14-15H,6,9-10,13,20H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:13,14,1,2,3,18,4,5,15,17,6,7,16,8,19,9,10,11,12,20,21/E:(4,5)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s9;s10;s11;s15s17;s13s16;s19;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5001,3.8825,0;-3.5,3.8824,0;-4.5051,2.1473,0;0,2.0104,0;-5.0051,3.0193,0;-3,3.0104,0;-3.5,2.1384,0;-6.7639,1.0271,0;-3.5051,.4064,0;0,3.0104,0;-6.7551,3.027,0;-2,3.0104,0;-1,3.0104,0;-6.7595,2.0271,0;-7.7595,2.0315,0;-3.0026,1.2709,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7488,4.3162,0;-3.2494,4.315,0;-4.7577,1.7158,0;-6.2639,1.0249,0;-7.2639,1.0293,0;-6.7661,.5271,0;-3.9374,.6577,0;-3.0728,.1551,0;-3.7564,-.0259,0;0,3.5104,0;.5,3.0104,0;-7.2551,3.0292,0;-6.7529,3.527,0;-2,3.5104,0;-2,2.5104,0;-1,2.5104,0;-1,3.5104,0;-6.2595,2.0249,0;-8.0114,1.5995,0;-8.0076,2.4656,0;
Duplicates	CHEMBL105152_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105152_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105152_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105152_s0_p0.sdf