CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110570_s0_p0 (11428)

Formula C₂₀H₂₆N₂O₃

MW 342.44

InChIKey GBXQUOVRCAWZPD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.628

PSA 51.75

MR 102.561

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.43375

PM7_Total_Energy_ev -4064.55759

PM7_Electronic_Energy_ev -30546.83092

PM7_Dipole_Debye 3.38479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.043

PM7_LUMO_Energy_ev 0.205

PM7_COSMO_Area_square_ang 397.6

PM7_COSMO_Volue_cubic_ang 427.5

PM7_Electron_Affinity_ev -0.205

PM7_Ionization_Energy_ev 8.043

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -3.919

PM7_Electronigativity_ev 3.919

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 1.862095174587779

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

SMILES c1ccc2c(c1)NCC(O2)CCNCCc3ccc(c(c3)OC)OC

Canonical_SMILES COc1ccc(cc1OC)CCNCC[C@H]1CNc2c(O1)cccc2

InChI 1/C20H26N2O3/c1-23-19-8-7-15(13-20(19)24-2)9-11-21-12-10-16-14-22-17-5-3-4-6-18(17)25-16/h3-8,13,16,21-22H,9-12,14H2,1-2H3

InChI_3D 1S/C20H26N2O3/c1-23-19-8-7-15(13-20(19)24-2)9-11-21-12-10-16-14-22-17-5-3-4-6-18(17)25-16/h3-8,13,16,21-22H,9-12,14H2,1-2H3/t16-/m0/s1

AuxInfo 1/0/N:15,16,1,2,4,5,3,6,17,18,19,20,7,13,8,14,9,10,11,12,22,21,24,25,23/rA:51cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;;s13;;;s8;s14;s17;s18;s9s13;s19s20;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/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;.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;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;2.6038,-.9989,0;4.992,3.9138,0;

Duplicates CHEMBL110570_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110570_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110570_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110570_s0_p0.sdf

Formula	C₂₀H₂₆N₂O₃
MW	342.44
InChIKey	GBXQUOVRCAWZPD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.628
PSA	51.75
MR	102.561
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.43375
PM7_Total_Energy_ev	-4064.55759
PM7_Electronic_Energy_ev	-30546.83092
PM7_Dipole_Debye	3.38479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.043
PM7_LUMO_Energy_ev	0.205
PM7_COSMO_Area_square_ang	397.6
PM7_COSMO_Volue_cubic_ang	427.5
PM7_Electron_Affinity_ev	-0.205
PM7_Ionization_Energy_ev	8.043
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-3.919
PM7_Electronigativity_ev	3.919
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	1.862095174587779
OPENEYE_Name	~{N}-[2-[(2~{S})-3,4-dihydro-2~{H}-1,4-benzoxazin-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILES	c1ccc2c(c1)NCC(O2)CCNCCc3ccc(c(c3)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)CCNCC[C@H]1CNc2c(O1)cccc2
InChI	1/C20H26N2O3/c1-23-19-8-7-15(13-20(19)24-2)9-11-21-12-10-16-14-22-17-5-3-4-6-18(17)25-16/h3-8,13,16,21-22H,9-12,14H2,1-2H3
InChI_3D	1S/C20H26N2O3/c1-23-19-8-7-15(13-20(19)24-2)9-11-21-12-10-16-14-22-17-5-3-4-6-18(17)25-16/h3-8,13,16,21-22H,9-12,14H2,1-2H3/t16-/m0/s1
AuxInfo	1/0/N:15,16,1,2,4,5,3,6,17,18,19,20,7,13,8,14,9,10,11,12,22,21,24,25,23/rA:51cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;;s13;;;s8;s14;s17;s18;s9s13;s19s20;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/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;.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;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;2.6038,-.9989,0;4.992,3.9138,0;
Duplicates	CHEMBL110570_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110570_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110570_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110570_s0_p0.sdf