CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106269_s0_p0 (6591)

Formula C₂₈H₃₄N₂O₃

MW 446.59

InChIKey ZOJMNLDMVXJRKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 6

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 5.5

logP 5.5398

PSA 42.96

MR 136.757

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.76402

PM7_Total_Energy_ev -5154.79682

PM7_Electronic_Energy_ev -44543.61411

PM7_Dipole_Debye 3.12625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.784

PM7_LUMO_Energy_ev 0.138

PM7_COSMO_Area_square_ang 504.91

PM7_COSMO_Volue_cubic_ang 563.78

PM7_Electron_Affinity_ev -0.138

PM7_Ionization_Energy_ev 7.784

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -3.823

PM7_Electronigativity_ev 3.823

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 1.8449039383993941

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

SMILES c1ccc(cc1)CN2c3ccccc3OC(C2)CCCNCCc4ccc(c(c4)OC)OC

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

InChI 1/C28H34N2O3/c1-31-27-15-14-22(19-28(27)32-2)16-18-29-17-8-11-24-21-30(20-23-9-4-3-5-10-23)25-12-6-7-13-26(25)33-24/h3-7,9-10,12-15,19,24,29H,8,11,16-18,20-21H2,1-2H3

InChI_3D 1S/C28H34N2O3/c1-31-27-15-14-22(19-28(27)32-2)16-18-29-17-8-11-24-21-30(20-23-9-4-3-5-10-23)25-12-6-7-13-26(25)33-24/h3-7,9-10,12-15,19,24,29H,8,11,16-18,20-21H2,1-2H3/t24-/m0/s1

AuxInfo 1/0/N:21,22,1,2,3,4,5,26,6,7,25,9,10,8,11,23,28,27,12,24,19,14,13,20,15,16,17,18,30,29,32,33,31/E:(4,5)(9,10)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5;d8;;d6s7;s8d12;d9;d10s15;s11;s12d17;;s19;;;s14;s13;s20;s25;s23;s26;s15s19s24;s27s28;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;s30;/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;2.1847,7.5974,0;.8679,-.4977,0;.8679,1.5135,0;1.5386,8.3606,0;3.5123,8.7147,0;2.6036,-2.4989,0;3.1698,7.7696,0;1.7371,0,0;1.7358,1.0056,0;1.8811,9.3057,0;2.8696,9.4875,0;3.4748,.0023,0;3.4735,1.0079,0;.2509,9.891,0;2.5664,11.1928,0;3.8126,7.0035,0;2.6037,-1.4989,0;4.0721,2.6524,0;4.4141,3.592,0;4.4554,6.2375,0;4.7561,4.5317,0;2.6038,-.4989,0;5.0982,5.4714,0;2.6012,1.5123,0;1.2349,10.0689,0;3.2103,10.4277,0;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;2.0144,7.1273,0;.8677,-.9977,0;.8679,2.0135,0;1.0465,8.2724,0;4.0048,8.8007,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;.3399,9.3989,0;.1619,10.383,0;-.2411,9.802,0;2.1838,10.8709,0;2.949,11.5148,0;2.2445,11.5754,0;4.1956,7.3249,0;3.4296,6.6821,0;2.1037,-1.4989,0;3.1037,-1.4989,0;4.5419,2.4813,0;3.6022,2.8234,0;4.8839,3.421,0;3.9442,3.7631,0;4.0724,5.9161,0;4.8384,6.5589,0;5.226,4.3607,0;4.2863,4.7027,0;5.5906,5.5582,0;

Duplicates CHEMBL106269_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106269_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106269_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106269_s0_p0.sdf

Formula	C₂₈H₃₄N₂O₃
MW	446.59
InChIKey	ZOJMNLDMVXJRKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	6
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	5.5
logP	5.5398
PSA	42.96
MR	136.757
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.76402
PM7_Total_Energy_ev	-5154.79682
PM7_Electronic_Energy_ev	-44543.61411
PM7_Dipole_Debye	3.12625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.784
PM7_LUMO_Energy_ev	0.138
PM7_COSMO_Area_square_ang	504.91
PM7_COSMO_Volue_cubic_ang	563.78
PM7_Electron_Affinity_ev	-0.138
PM7_Ionization_Energy_ev	7.784
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-3.823
PM7_Electronigativity_ev	3.823
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	1.8449039383993941
OPENEYE_Name	3-[(2~{S},4~{R})-4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl]-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]propan-1-amine
SMILES	c1ccc(cc1)CN2c3ccccc3OC(C2)CCCNCCc4ccc(c(c4)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)CCNCCC[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1
InChI	1/C28H34N2O3/c1-31-27-15-14-22(19-28(27)32-2)16-18-29-17-8-11-24-21-30(20-23-9-4-3-5-10-23)25-12-6-7-13-26(25)33-24/h3-7,9-10,12-15,19,24,29H,8,11,16-18,20-21H2,1-2H3
InChI_3D	1S/C28H34N2O3/c1-31-27-15-14-22(19-28(27)32-2)16-18-29-17-8-11-24-21-30(20-23-9-4-3-5-10-23)25-12-6-7-13-26(25)33-24/h3-7,9-10,12-15,19,24,29H,8,11,16-18,20-21H2,1-2H3/t24-/m0/s1
AuxInfo	1/0/N:21,22,1,2,3,4,5,26,6,7,25,9,10,8,11,23,28,27,12,24,19,14,13,20,15,16,17,18,30,29,32,33,31/E:(4,5)(9,10)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5;d8;;d6s7;s8d12;d9;d10s15;s11;s12d17;;s19;;;s14;s13;s20;s25;s23;s26;s15s19s24;s27s28;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;s30;/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;2.1847,7.5974,0;.8679,-.4977,0;.8679,1.5135,0;1.5386,8.3606,0;3.5123,8.7147,0;2.6036,-2.4989,0;3.1698,7.7696,0;1.7371,0,0;1.7358,1.0056,0;1.8811,9.3057,0;2.8696,9.4875,0;3.4748,.0023,0;3.4735,1.0079,0;.2509,9.891,0;2.5664,11.1928,0;3.8126,7.0035,0;2.6037,-1.4989,0;4.0721,2.6524,0;4.4141,3.592,0;4.4554,6.2375,0;4.7561,4.5317,0;2.6038,-.4989,0;5.0982,5.4714,0;2.6012,1.5123,0;1.2349,10.0689,0;3.2103,10.4277,0;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;2.0144,7.1273,0;.8677,-.9977,0;.8679,2.0135,0;1.0465,8.2724,0;4.0048,8.8007,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;.3399,9.3989,0;.1619,10.383,0;-.2411,9.802,0;2.1838,10.8709,0;2.949,11.5148,0;2.2445,11.5754,0;4.1956,7.3249,0;3.4296,6.6821,0;2.1037,-1.4989,0;3.1037,-1.4989,0;4.5419,2.4813,0;3.6022,2.8234,0;4.8839,3.421,0;3.9442,3.7631,0;4.0724,5.9161,0;4.8384,6.5589,0;5.226,4.3607,0;4.2863,4.7027,0;5.5906,5.5582,0;
Duplicates	CHEMBL106269_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106269_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106269_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106269_s0_p0.sdf