CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105292_s0_p0 (5490)

Formula C₂₀H₂₇NO₂

MW 313.44

InChIKey KCLVWBXTFNWCNT-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 4.33

logP 4.4691

PSA 44.48

MR 95.7804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.33594

PM7_Total_Energy_ev -3597.35395

PM7_Electronic_Energy_ev -28949.58989

PM7_Dipole_Debye 2.40863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev 0.088

PM7_COSMO_Area_square_ang 355.87

PM7_COSMO_Volue_cubic_ang 424.63

PM7_Electron_Affinity_ev -0.088

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 9.273

PM7_Global_Hardness_ev 4.6365

PM7_Global_Softness_ev 0.21567993098242208

PM7_Chemical_Potential_ev -4.5485

PM7_Electronigativity_ev 4.5485

PM7_Back_Donation_Energy_ev -1.159125

PM7_Electrophilicity_ev 2.2310851126927638

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

SMILES c1ccc(cc1)CCCc2ccc(c(c2OC)OC)CC(C)N

Canonical_SMILES COc1c(CCCc2ccccc2)ccc(c1OC)C[C@@H](N)C

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

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

AuxInfo 1/0/N:13,14,15,1,2,3,19,4,5,16,17,6,7,18,20,8,9,10,11,12,21,22,23/E:(5,6)(8,9)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;d10s11;;;;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;.8653,8.0117,0;.8697,9.0117,0;0,2.0104,0;0,7.5104,0;-.0001,9.5156,0;-.8698,8.0143,0;-.8743,9.0194,0;.0131,12.5155,0;-1.7336,6.513,0;-2.6063,9.0219,0;0,3.7604,0;0,5.7604,0;.0043,10.5155,0;0,4.7604,0;.0087,11.5155,0;1.0087,11.5111,0;-1.7351,7.513,0;-1.7396,9.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,7.761,0;1.3034,9.2604,0;-.4869,12.5177,0;.5131,12.5133,0;.0153,13.0155,0;-1.2336,6.5137,0;-2.2336,6.5122,0;-1.7328,6.013,0;-2.357,8.5885,0;-2.8557,9.4553,0;-3.0397,8.7725,0;-.5,3.7604,0;.5,3.7604,0;-.5,5.7604,0;.5,5.7604,0;-.4957,10.5177,0;.5043,10.5133,0;.5,4.7604,0;-.5,4.7604,0;-.4913,11.5177,0;1.2606,11.943,0;1.2568,11.077,0;

Duplicates CHEMBL105292_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105292_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105292_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105292_s0_p0.sdf

Formula	C₂₀H₂₇NO₂
MW	313.44
InChIKey	KCLVWBXTFNWCNT-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	4.33
logP	4.4691
PSA	44.48
MR	95.7804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.33594
PM7_Total_Energy_ev	-3597.35395
PM7_Electronic_Energy_ev	-28949.58989
PM7_Dipole_Debye	2.40863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	0.088
PM7_COSMO_Area_square_ang	355.87
PM7_COSMO_Volue_cubic_ang	424.63
PM7_Electron_Affinity_ev	-0.088
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	9.273
PM7_Global_Hardness_ev	4.6365
PM7_Global_Softness_ev	0.21567993098242208
PM7_Chemical_Potential_ev	-4.5485
PM7_Electronigativity_ev	4.5485
PM7_Back_Donation_Energy_ev	-1.159125
PM7_Electrophilicity_ev	2.2310851126927638
OPENEYE_Name	(2~{S})-1-[2,3-dimethoxy-4-(3-phenylpropyl)phenyl]propan-2-amine
SMILES	c1ccc(cc1)CCCc2ccc(c(c2OC)OC)CC(C)N
Canonical_SMILES	COc1c(CCCc2ccccc2)ccc(c1OC)C[C@@H](N)C
InChI	1/C20H27NO2/c1-15(21)14-18-13-12-17(19(22-2)20(18)23-3)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12-13,15H,7,10-11,14,21H2,1-3H3
InChI_3D	1S/C20H27NO2/c1-15(21)14-18-13-12-17(19(22-2)20(18)23-3)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12-13,15H,7,10-11,14,21H2,1-3H3/t15-/m0/s1
AuxInfo	1/0/N:13,14,15,1,2,3,19,4,5,16,17,6,7,18,20,8,9,10,11,12,21,22,23/E:(5,6)(8,9)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7;d9;d10s11;;;;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;.8653,8.0117,0;.8697,9.0117,0;0,2.0104,0;0,7.5104,0;-.0001,9.5156,0;-.8698,8.0143,0;-.8743,9.0194,0;.0131,12.5155,0;-1.7336,6.513,0;-2.6063,9.0219,0;0,3.7604,0;0,5.7604,0;.0043,10.5155,0;0,4.7604,0;.0087,11.5155,0;1.0087,11.5111,0;-1.7351,7.513,0;-1.7396,9.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,7.761,0;1.3034,9.2604,0;-.4869,12.5177,0;.5131,12.5133,0;.0153,13.0155,0;-1.2336,6.5137,0;-2.2336,6.5122,0;-1.7328,6.013,0;-2.357,8.5885,0;-2.8557,9.4553,0;-3.0397,8.7725,0;-.5,3.7604,0;.5,3.7604,0;-.5,5.7604,0;.5,5.7604,0;-.4957,10.5177,0;.5043,10.5133,0;.5,4.7604,0;-.5,4.7604,0;-.4913,11.5177,0;1.2606,11.943,0;1.2568,11.077,0;
Duplicates	CHEMBL105292_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105292_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105292_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105292_s0_p0.sdf