CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106144_s0_p0 (6448)

Formula C₂₉H₃₆N₂O₃

MW 460.62

InChIKey PAHAMFYIPSIRLN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.99

logP 5.9299

PSA 42.96

MR 141.564

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.01643

PM7_Total_Energy_ev -5304.70375

PM7_Electronic_Energy_ev -54016.9194

PM7_Dipole_Debye 5.57485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.517

PM7_LUMO_Energy_ev 0.268

PM7_COSMO_Area_square_ang 451.42

PM7_COSMO_Volue_cubic_ang 607.45

PM7_Electron_Affinity_ev -0.268

PM7_Ionization_Energy_ev 7.517

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -3.6245

PM7_Electronigativity_ev 3.6245

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 1.687475947334618

OPENEYE_Name 4-[(2~{S})-4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl]-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]butan-1-amine

SMILES c1ccc(cc1)CN2c3ccccc3OC(C2)CCCCNCCc4ccc(c(c4)OC)OC

Canonical_SMILES COc1ccc(cc1OC)CCNCCCC[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1

InChI 1/C29H36N2O3/c1-32-28-16-15-23(20-29(28)33-2)17-19-30-18-9-8-12-25-22-31(21-24-10-4-3-5-11-24)26-13-6-7-14-27(26)34-25/h3-7,10-11,13-16,20,25,30H,8-9,12,17-19,21-22H2,1-2H3

InChI_3D 1S/C29H36N2O3/c1-32-28-16-15-23(20-29(28)33-2)17-19-30-18-9-8-12-25-22-31(21-24-10-4-3-5-11-24)26-13-6-7-14-27(26)34-25/h3-7,10-11,13-16,20,25,30H,8-9,12,17-19,21-22H2,1-2H3/t25-/m0/s1

AuxInfo 1/0/N:21,22,1,2,3,4,5,26,27,6,7,25,9,10,8,11,23,29,28,12,24,19,14,13,20,15,16,17,18,31,30,33,34,32/E:(4,5)(10,11)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5;d8;;d6s7;s8d12;d9;d10s15;s11;s12d17;;s19;;;s14;s13;s20;s25;s26;s23;s27;s15s19s24;s28s29;s16s20;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;/rC:2.6035,-4.5093,0;1.736,-4.0117,0;3.471,-4.0119,0;;0,1.0056,0;1.7361,-3.0065,0;3.4711,-3.0067,0;8.4815,7.1665,0;.8679,-.4977,0;.8679,1.5135,0;9.4656,7.3444,0;8.7853,5.4581,0;2.6036,-2.4989,0;8.1381,6.2272,0;1.7371,0,0;1.7358,1.0056,0;10.1128,6.5753,0;9.776,5.6283,0;3.4748,.0023,0;3.4735,1.0079,0;11.4348,7.6944,0;11.4044,5.0382,0;7.1533,6.0536,0;2.6037,-1.4989,0;3.8155,1.9476,0;4.1576,2.8873,0;4.4996,3.827,0;6.1685,5.88,0;4.8416,4.7667,0;2.6038,-.4989,0;5.1837,5.7063,0;2.6012,1.5123,0;11.0969,6.7532,0;10.4199,4.8631,0;2.6035,-5.0093,0;1.3034,-4.2623,0;3.9037,-4.2625,0;-.4326,-.2506,0;-.4337,1.2543,0;1.3024,-2.7578,0;3.9049,-2.758,0;8.1596,7.549,0;.8677,-.9977,0;.8679,2.0135,0;9.6352,7.8147,0;8.6136,4.9886,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;10.9642,7.8634,0;11.9053,7.5255,0;11.6037,8.165,0;11.3169,5.5305,0;11.492,4.5459,0;11.8967,5.1257,0;7.2401,5.5612,0;7.0665,6.546,0;2.1037,-1.4989,0;3.1037,-1.4989,0;3.3457,2.1186,0;4.2854,1.7766,0;3.6877,3.0583,0;4.6274,2.7163,0;4.0298,3.998,0;4.9694,3.6559,0;6.0817,6.3724,0;6.2553,5.3876,0;4.3718,4.9377,0;5.3115,4.5956,0;4.8623,6.0894,0;

Duplicates CHEMBL106144_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106144_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106144_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106144_s0_p0.sdf

Formula	C₂₉H₃₆N₂O₃
MW	460.62
InChIKey	PAHAMFYIPSIRLN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.99
logP	5.9299
PSA	42.96
MR	141.564
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.01643
PM7_Total_Energy_ev	-5304.70375
PM7_Electronic_Energy_ev	-54016.9194
PM7_Dipole_Debye	5.57485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.517
PM7_LUMO_Energy_ev	0.268
PM7_COSMO_Area_square_ang	451.42
PM7_COSMO_Volue_cubic_ang	607.45
PM7_Electron_Affinity_ev	-0.268
PM7_Ionization_Energy_ev	7.517
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-3.6245
PM7_Electronigativity_ev	3.6245
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	1.687475947334618
OPENEYE_Name	4-[(2~{S})-4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl]-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]butan-1-amine
SMILES	c1ccc(cc1)CN2c3ccccc3OC(C2)CCCCNCCc4ccc(c(c4)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)CCNCCCC[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1
InChI	1/C29H36N2O3/c1-32-28-16-15-23(20-29(28)33-2)17-19-30-18-9-8-12-25-22-31(21-24-10-4-3-5-11-24)26-13-6-7-14-27(26)34-25/h3-7,10-11,13-16,20,25,30H,8-9,12,17-19,21-22H2,1-2H3
InChI_3D	1S/C29H36N2O3/c1-32-28-16-15-23(20-29(28)33-2)17-19-30-18-9-8-12-25-22-31(21-24-10-4-3-5-11-24)26-13-6-7-14-27(26)34-25/h3-7,10-11,13-16,20,25,30H,8-9,12,17-19,21-22H2,1-2H3/t25-/m0/s1
AuxInfo	1/0/N:21,22,1,2,3,4,5,26,27,6,7,25,9,10,8,11,23,29,28,12,24,19,14,13,20,15,16,17,18,31,30,33,34,32/E:(4,5)(10,11)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5;d8;;d6s7;s8d12;d9;d10s15;s11;s12d17;;s19;;;s14;s13;s20;s25;s26;s23;s27;s15s19s24;s28s29;s16s20;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;/rC:2.6035,-4.5093,0;1.736,-4.0117,0;3.471,-4.0119,0;;0,1.0056,0;1.7361,-3.0065,0;3.4711,-3.0067,0;8.4815,7.1665,0;.8679,-.4977,0;.8679,1.5135,0;9.4656,7.3444,0;8.7853,5.4581,0;2.6036,-2.4989,0;8.1381,6.2272,0;1.7371,0,0;1.7358,1.0056,0;10.1128,6.5753,0;9.776,5.6283,0;3.4748,.0023,0;3.4735,1.0079,0;11.4348,7.6944,0;11.4044,5.0382,0;7.1533,6.0536,0;2.6037,-1.4989,0;3.8155,1.9476,0;4.1576,2.8873,0;4.4996,3.827,0;6.1685,5.88,0;4.8416,4.7667,0;2.6038,-.4989,0;5.1837,5.7063,0;2.6012,1.5123,0;11.0969,6.7532,0;10.4199,4.8631,0;2.6035,-5.0093,0;1.3034,-4.2623,0;3.9037,-4.2625,0;-.4326,-.2506,0;-.4337,1.2543,0;1.3024,-2.7578,0;3.9049,-2.758,0;8.1596,7.549,0;.8677,-.9977,0;.8679,2.0135,0;9.6352,7.8147,0;8.6136,4.9886,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;10.9642,7.8634,0;11.9053,7.5255,0;11.6037,8.165,0;11.3169,5.5305,0;11.492,4.5459,0;11.8967,5.1257,0;7.2401,5.5612,0;7.0665,6.546,0;2.1037,-1.4989,0;3.1037,-1.4989,0;3.3457,2.1186,0;4.2854,1.7766,0;3.6877,3.0583,0;4.6274,2.7163,0;4.0298,3.998,0;4.9694,3.6559,0;6.0817,6.3724,0;6.2553,5.3876,0;4.3718,4.9377,0;5.3115,4.5956,0;4.8623,6.0894,0;
Duplicates	CHEMBL106144_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106144_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106144_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106144_s0_p0.sdf