CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106047_s0_p0 (6341)

Formula C₁₇H₂₇NO

MW 261.41

InChIKey SMAYDEMZELAUEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 3.6745

PSA 12.47

MR 82.104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.79743

PM7_Total_Energy_ev -2934.24724

PM7_Electronic_Energy_ev -22755.39289

PM7_Dipole_Debye 0.41657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev 0.337

PM7_COSMO_Area_square_ang 313.78

PM7_COSMO_Volue_cubic_ang 360.53

PM7_Electron_Affinity_ev -0.337

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 8.792

PM7_Global_Hardness_ev 4.396

PM7_Global_Softness_ev 0.22747952684258416

PM7_Chemical_Potential_ev -4.059

PM7_Electronigativity_ev 4.059

PM7_Back_Donation_Energy_ev -1.099

PM7_Electrophilicity_ev 1.8739173111919927

OPENEYE_Name (2~{S})-6-methoxy-~{N},~{N}-dipropyl-tetralin-2-amine

SMILES c1cc(cc2c1CC(CC2)N(CCC)CCC)OC

Canonical_SMILES CCCN([C@H]1CCc2c(C1)ccc(c2)OC)CCC

InChI 1/C17H27NO/c1-4-10-18(11-5-2)16-8-6-15-13-17(19-3)9-7-14(15)12-16/h7,9,13,16H,4-6,8,10-12H2,1-3H3

InChI_3D 1S/C17H27NO/c1-4-10-18(11-5-2)16-8-6-15-13-17(19-3)9-7-14(15)12-16/h7,9,13,16H,4-6,8,10-12H2,1-3H3/t16-/m0/s1

AuxInfo 1/0/N:11,12,13,14,15,8,1,9,2,16,17,7,3,4,5,10,6,18,19/E:(1,2)(4,5)(10,11)/rA:46cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s8;s7s9;;;;s11;s12;s14;s15;s10s16s17;s6s13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;3.2962,4.1225,0;6.77,2.4683,0;-.8639,-1.5012,0;2.5301,3.4797,0;5.7852,2.2947,0;3.1729,2.7137,0;4.8004,2.1211,0;3.8156,1.9476,0;-.8653,-.5012,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;2.9748,4.5055,0;3.6176,3.7394,0;3.6793,4.4438,0;6.6833,2.9607,0;6.8568,1.9759,0;7.2625,2.5551,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;2.1471,3.1584,0;2.2088,3.8628,0;5.872,1.8023,0;5.6984,2.7871,0;3.5559,3.035,0;2.7898,2.3923,0;4.8872,1.6287,0;4.7136,2.6136,0;

Duplicates CHEMBL106047_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106047_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106047_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106047_s0_p0.sdf

Formula	C₁₇H₂₇NO
MW	261.41
InChIKey	SMAYDEMZELAUEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	3.6745
PSA	12.47
MR	82.104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.79743
PM7_Total_Energy_ev	-2934.24724
PM7_Electronic_Energy_ev	-22755.39289
PM7_Dipole_Debye	0.41657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	0.337
PM7_COSMO_Area_square_ang	313.78
PM7_COSMO_Volue_cubic_ang	360.53
PM7_Electron_Affinity_ev	-0.337
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	8.792
PM7_Global_Hardness_ev	4.396
PM7_Global_Softness_ev	0.22747952684258416
PM7_Chemical_Potential_ev	-4.059
PM7_Electronigativity_ev	4.059
PM7_Back_Donation_Energy_ev	-1.099
PM7_Electrophilicity_ev	1.8739173111919927
OPENEYE_Name	(2~{S})-6-methoxy-~{N},~{N}-dipropyl-tetralin-2-amine
SMILES	c1cc(cc2c1CC(CC2)N(CCC)CCC)OC
Canonical_SMILES	CCCN([C@H]1CCc2c(C1)ccc(c2)OC)CCC
InChI	1/C17H27NO/c1-4-10-18(11-5-2)16-8-6-15-13-17(19-3)9-7-14(15)12-16/h7,9,13,16H,4-6,8,10-12H2,1-3H3
InChI_3D	1S/C17H27NO/c1-4-10-18(11-5-2)16-8-6-15-13-17(19-3)9-7-14(15)12-16/h7,9,13,16H,4-6,8,10-12H2,1-3H3/t16-/m0/s1
AuxInfo	1/0/N:11,12,13,14,15,8,1,9,2,16,17,7,3,4,5,10,6,18,19/E:(1,2)(4,5)(10,11)/rA:46cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s8;s7s9;;;;s11;s12;s14;s15;s10s16s17;s6s13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;3.2962,4.1225,0;6.77,2.4683,0;-.8639,-1.5012,0;2.5301,3.4797,0;5.7852,2.2947,0;3.1729,2.7137,0;4.8004,2.1211,0;3.8156,1.9476,0;-.8653,-.5012,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;2.9748,4.5055,0;3.6176,3.7394,0;3.6793,4.4438,0;6.6833,2.9607,0;6.8568,1.9759,0;7.2625,2.5551,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;2.1471,3.1584,0;2.2088,3.8628,0;5.872,1.8023,0;5.6984,2.7871,0;3.5559,3.035,0;2.7898,2.3923,0;4.8872,1.6287,0;4.7136,2.6136,0;
Duplicates	CHEMBL106047_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106047_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106047_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106047_s0_p0.sdf