CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106458_s0_p7 (6807)

Formula C₂₁H₂₉N₂O₃

MW 357.47

InChIKey JJMFEDURPBMSOI-UPZXRZOVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 2.1622

PSA 47.54

MR 108.72

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.42342

PM7_Total_Energy_ev -4221.57663

PM7_Electronic_Energy_ev -33091.91987

PM7_Dipole_Debye 9.45452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.055

PM7_LUMO_Energy_ev -3.571

PM7_COSMO_Area_square_ang 413.88

PM7_COSMO_Volue_cubic_ang 454.48

PM7_Electron_Affinity_ev 3.571

PM7_Ionization_Energy_ev 10.055

PM7_Energy_Gap_ev 6.484

PM7_Global_Hardness_ev 3.242

PM7_Global_Softness_ev 0.30845157310302285

PM7_Chemical_Potential_ev -6.813

PM7_Electronigativity_ev 6.813

PM7_Back_Donation_Energy_ev -0.8105

PM7_Electrophilicity_ev 7.158693553362122

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

SMILES c1ccc2c(c1)N(CC(O2)CC[NH2+]CCc3ccc(c(c3)OC)OC)C

Canonical_SMILES COc1ccc(cc1OC)CC[NH2+]CC[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/p+1/fC21H29N2O3/h22H/q+1

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/p+1/t17-/m0/s1

AuxInfo 1/1/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/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:;0,1.0056,0;9.5375,1.5839,0;.8679,-.4977,0;.8679,1.5135,0;10.4787,1.2459,0;8.9465,-.0475,0;8.7705,.9422,0;1.7371,0,0;1.7358,1.0056,0;10.6547,.2562,0;9.8895,-.3955,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;12.3591,.5645,0;11.0047,-1.7207,0;7.8308,1.2842,0;4.0721,2.6524,0;6.8911,1.6263,0;5.0117,2.3103,0;2.6038,-.4989,0;5.9514,1.9683,0;2.6012,1.5123,0;11.5959,-.0817,0;10.0645,-1.38,0;-.4326,-.2506,0;-.4337,1.2543,0;9.45,2.0761,0;.8677,-.9977,0;.8679,2.0135,0;10.8608,1.5684,0;8.563,-.3683,0;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;12.6822,.1829,0;12.036,.9461,0;12.7407,.8876,0;11.175,-1.2506,0;10.8344,-2.1908,0;11.4748,-1.891,0;7.6598,.8144,0;8.0018,1.7541,0;4.2431,3.1222,0;3.6022,2.8234,0;6.7201,1.1564,0;7.0621,2.0961,0;5.1828,2.7802,0;4.8407,1.8405,0;5.7804,1.4984,0;6.1225,2.4381,0;

Duplicates CHEMBL106458_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106458_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106458_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106458_s0_p7.sdf

Formula	C₂₁H₂₉N₂O₃
MW	357.47
InChIKey	JJMFEDURPBMSOI-UPZXRZOVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	2.1622
PSA	47.54
MR	108.72
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.42342
PM7_Total_Energy_ev	-4221.57663
PM7_Electronic_Energy_ev	-33091.91987
PM7_Dipole_Debye	9.45452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.055
PM7_LUMO_Energy_ev	-3.571
PM7_COSMO_Area_square_ang	413.88
PM7_COSMO_Volue_cubic_ang	454.48
PM7_Electron_Affinity_ev	3.571
PM7_Ionization_Energy_ev	10.055
PM7_Energy_Gap_ev	6.484
PM7_Global_Hardness_ev	3.242
PM7_Global_Softness_ev	0.30845157310302285
PM7_Chemical_Potential_ev	-6.813
PM7_Electronigativity_ev	6.813
PM7_Back_Donation_Energy_ev	-0.8105
PM7_Electrophilicity_ev	7.158693553362122
OPENEYE_Name	2-(3,4-dimethoxyphenyl)ethyl-[2-[(2~{S},4~{R})-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]ammonium
SMILES	c1ccc2c(c1)N(CC(O2)CC[NH2+]CCc3ccc(c(c3)OC)OC)C
Canonical_SMILES	COc1ccc(cc1OC)CC[NH2+]CC[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/p+1/fC21H29N2O3/h22H/q+1
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/p+1/t17-/m0/s1
AuxInfo	1/1/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/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:;0,1.0056,0;9.5375,1.5839,0;.8679,-.4977,0;.8679,1.5135,0;10.4787,1.2459,0;8.9465,-.0475,0;8.7705,.9422,0;1.7371,0,0;1.7358,1.0056,0;10.6547,.2562,0;9.8895,-.3955,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;12.3591,.5645,0;11.0047,-1.7207,0;7.8308,1.2842,0;4.0721,2.6524,0;6.8911,1.6263,0;5.0117,2.3103,0;2.6038,-.4989,0;5.9514,1.9683,0;2.6012,1.5123,0;11.5959,-.0817,0;10.0645,-1.38,0;-.4326,-.2506,0;-.4337,1.2543,0;9.45,2.0761,0;.8677,-.9977,0;.8679,2.0135,0;10.8608,1.5684,0;8.563,-.3683,0;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;12.6822,.1829,0;12.036,.9461,0;12.7407,.8876,0;11.175,-1.2506,0;10.8344,-2.1908,0;11.4748,-1.891,0;7.6598,.8144,0;8.0018,1.7541,0;4.2431,3.1222,0;3.6022,2.8234,0;6.7201,1.1564,0;7.0621,2.0961,0;5.1828,2.7802,0;4.8407,1.8405,0;5.7804,1.4984,0;6.1225,2.4381,0;
Duplicates	CHEMBL106458_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106458_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106458_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106458_s0_p7.sdf