CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106458_s0_p0 (6806)

Formula C₂₁H₂₈N₂O₃

MW 356.46

InChIKey JJMFEDURPBMSOI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 5

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 0

XLogP3 0

XLogP 3.31

logP 3.5793

PSA 42.96

MR 107.463

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.27903

PM7_Total_Energy_ev -4214.23008

PM7_Electronic_Energy_ev -32683.22383

PM7_Dipole_Debye 3.99373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.771

PM7_LUMO_Energy_ev 0.22

PM7_COSMO_Area_square_ang 413.81

PM7_COSMO_Volue_cubic_ang 449.2

PM7_Electron_Affinity_ev -0.22

PM7_Ionization_Energy_ev 7.771

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -3.7755

PM7_Electronigativity_ev 3.7755

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 1.783806813915655

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

SMILES c1ccc2c(c1)N(CC(O2)CCNCCc3ccc(c(c3)OC)OC)C

Canonical_SMILES COc1ccc(cc1OC)CCNCC[C@H]1CN(C)c2c(O1)cccc2

InChI 1/C21H28N2O3/c1-23-15-17(26-19-7-5-4-6-18(19)23)11-13-22-12-10-16-8-9-20(24-2)21(14-16)25-3/h4-9,14,17,22H,10-13,15H2,1-3H3

InChI_3D 1S/C21H28N2O3/c1-23-15-17(26-19-7-5-4-6-18(19)23)11-13-22-12-10-16-8-9-20(24-2)21(14-16)25-3/h4-9,14,17,22H,10-13,15H2,1-3H3/t17-/m0/s1

AuxInfo 1/0/N:15,16,17,1,2,4,5,3,6,18,19,20,21,7,13,8,14,9,10,11,12,23,22,25,26,24/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;;s13;;;;s8;s14;s18;s19;s9s13s15;s20s21;s10s14;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:;0,1.0056,0;2.912,7.0653,0;.8679,-.4977,0;.8679,1.5135,0;2.2725,7.8342,0;1.5811,5.952,0;2.5713,6.1251,0;1.7371,0,0;1.7358,1.0056,0;1.2823,7.6611,0;.9316,6.7191,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;.9891,9.3682,0;-.6951,7.3139,0;3.214,5.3591,0;3.8155,1.9476,0;3.8568,4.593,0;4.1576,2.8873,0;2.6038,-.4989,0;4.4996,3.827,0;2.6012,1.5123,0;.6429,8.43,0;-.0535,6.5469,0;-.4326,-.2506,0;-.4337,1.2543,0;3.4045,7.1514,0;.8677,-.9977,0;.8679,2.0135,0;2.4449,8.3036,0;1.4108,5.4819,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;3.1037,-1.4989,0;2.1037,-1.4989,0;2.6037,-1.9989,0;1.4582,9.1951,0;.52,9.5412,0;1.1622,9.8372,0;-.3116,7.6347,0;-1.0786,6.9931,0;-1.016,7.6974,0;2.831,5.0377,0;3.5971,5.6805,0;4.2854,1.7766,0;3.3457,2.1186,0;3.4738,4.2716,0;4.2399,4.9144,0;4.6274,2.7163,0;3.6877,3.0583,0;4.992,3.9138,0;

Duplicates CHEMBL106458_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106458_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106458_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106458_s0_p0.sdf

Formula	C₂₁H₂₈N₂O₃
MW	356.46
InChIKey	JJMFEDURPBMSOI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	5
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	0
XLogP3	0
XLogP	3.31
logP	3.5793
PSA	42.96
MR	107.463
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.27903
PM7_Total_Energy_ev	-4214.23008
PM7_Electronic_Energy_ev	-32683.22383
PM7_Dipole_Debye	3.99373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.771
PM7_LUMO_Energy_ev	0.22
PM7_COSMO_Area_square_ang	413.81
PM7_COSMO_Volue_cubic_ang	449.2
PM7_Electron_Affinity_ev	-0.22
PM7_Ionization_Energy_ev	7.771
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-3.7755
PM7_Electronigativity_ev	3.7755
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	1.783806813915655
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-~{N}-[2-[(2~{S},4~{R})-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]ethanamine
SMILES	c1ccc2c(c1)N(CC(O2)CCNCCc3ccc(c(c3)OC)OC)C
Canonical_SMILES	COc1ccc(cc1OC)CCNCC[C@H]1CN(C)c2c(O1)cccc2
InChI	1/C21H28N2O3/c1-23-15-17(26-19-7-5-4-6-18(19)23)11-13-22-12-10-16-8-9-20(24-2)21(14-16)25-3/h4-9,14,17,22H,10-13,15H2,1-3H3
InChI_3D	1S/C21H28N2O3/c1-23-15-17(26-19-7-5-4-6-18(19)23)11-13-22-12-10-16-8-9-20(24-2)21(14-16)25-3/h4-9,14,17,22H,10-13,15H2,1-3H3/t17-/m0/s1
AuxInfo	1/0/N:15,16,17,1,2,4,5,3,6,18,19,20,21,7,13,8,14,9,10,11,12,23,22,25,26,24/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;;s13;;;;s8;s14;s18;s19;s9s13s15;s20s21;s10s14;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:;0,1.0056,0;2.912,7.0653,0;.8679,-.4977,0;.8679,1.5135,0;2.2725,7.8342,0;1.5811,5.952,0;2.5713,6.1251,0;1.7371,0,0;1.7358,1.0056,0;1.2823,7.6611,0;.9316,6.7191,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;.9891,9.3682,0;-.6951,7.3139,0;3.214,5.3591,0;3.8155,1.9476,0;3.8568,4.593,0;4.1576,2.8873,0;2.6038,-.4989,0;4.4996,3.827,0;2.6012,1.5123,0;.6429,8.43,0;-.0535,6.5469,0;-.4326,-.2506,0;-.4337,1.2543,0;3.4045,7.1514,0;.8677,-.9977,0;.8679,2.0135,0;2.4449,8.3036,0;1.4108,5.4819,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;3.1037,-1.4989,0;2.1037,-1.4989,0;2.6037,-1.9989,0;1.4582,9.1951,0;.52,9.5412,0;1.1622,9.8372,0;-.3116,7.6347,0;-1.0786,6.9931,0;-1.016,7.6974,0;2.831,5.0377,0;3.5971,5.6805,0;4.2854,1.7766,0;3.3457,2.1186,0;3.4738,4.2716,0;4.2399,4.9144,0;4.6274,2.7163,0;3.6877,3.0583,0;4.992,3.9138,0;
Duplicates	CHEMBL106458_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106458_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106458_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106458_s0_p0.sdf