CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101290_m2 (1374)

Formula C₁₇H₂₀N₂O₅

MW 332.36

InChIKey NARFTINXSTWTEK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 1.3311

PSA 77.43

MR 94.8655

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.74655

PM7_Total_Energy_ev -4205.99545

PM7_Electronic_Energy_ev -31646.70086

PM7_Dipole_Debye 6.37328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -0.673

PM7_COSMO_Area_square_ang 337.63

PM7_COSMO_Volue_cubic_ang 387.08

PM7_Electron_Affinity_ev 0.673

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -4.7475

PM7_Electronigativity_ev 4.7475

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 2.7658309301754818

OPENEYE_Name methyl 3-[[(6~{a}~{S})-2-methoxy-11-oxo-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoate

SMILES c1c2c(cc(c1OC)OCCC(=O)OC)N=CC3CCCN3C2=O

Canonical_SMILES COC(=O)CCOc1cc2N=C[C@H]3N(C(=O)c2cc1OC)CCC3

InChI 1/C17H20N2O5/c1-22-14-8-12-13(9-15(14)24-7-5-16(20)23-2)18-10-11-4-3-6-19(11)17(12)21/h8-11H,3-7H2,1-2H3

InChI_3D 1S/C17H20N2O5/c1-22-14-8-12-13(9-15(14)24-7-5-16(20)23-2)18-10-11-4-3-6-19(11)17(12)21/h8-11H,3-7H2,1-2H3/t11-/m0/s1

AuxInfo 1/0/N:14,15,10,11,16,12,17,1,2,7,13,3,4,5,6,9,8,18,19,21,20,22,24,23/rA:44cCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;;;s10;s10;s7s11;;;s9;s16;s4d7;s8s12s13;d8;d9;s5s14;s6s17;s9s15;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.3209,-2.9577,0;-1.4888,-.717,0;4,-3.4641,0;-3.7191,-2.0108,0;-3.0725,-2.7736,0;-3.1934,-1.1601,0;-2.1472,-2.3944,0;2.5,.866,0;4,-5.1962,0;3.5,-2.5981,0;3,-1.7321,0;-.3653,-2.6629,0;-2.2219,-1.3972,0;-1.7836,.2386,0;5,-3.4641,0;1.5,.866,0;2.5,-.866,0;3.5,-4.3301,0;-.25,.433,0;1.25,-2.1651,0;-1.3954,-3.4521,0;-4.0646,-2.3721,0;-4.1146,-1.7049,0;-2.8355,-3.2139,0;-3.4856,-3.0552,0;-3.6439,-.9431,0;-3.0247,-.6894,0;-1.7141,-2.1444,0;2.5,.366,0;2.5,1.366,0;3,.866,0;3.567,-5.4462,0;4.433,-4.9462,0;4.25,-5.6292,0;3.933,-2.3481,0;3.067,-2.8481,0;3.433,-1.4821,0;2.567,-1.9821,0;

Duplicates CHEMBL101290_m2;CHEMBL300580

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101290_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101290_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101290_m2.sdf

Formula	C₁₇H₂₀N₂O₅
MW	332.36
InChIKey	NARFTINXSTWTEK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	1.3311
PSA	77.43
MR	94.8655
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.74655
PM7_Total_Energy_ev	-4205.99545
PM7_Electronic_Energy_ev	-31646.70086
PM7_Dipole_Debye	6.37328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-0.673
PM7_COSMO_Area_square_ang	337.63
PM7_COSMO_Volue_cubic_ang	387.08
PM7_Electron_Affinity_ev	0.673
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-4.7475
PM7_Electronigativity_ev	4.7475
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	2.7658309301754818
OPENEYE_Name	methyl 3-[[(6~{a}~{S})-2-methoxy-11-oxo-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoate
SMILES	c1c2c(cc(c1OC)OCCC(=O)OC)N=CC3CCCN3C2=O
Canonical_SMILES	COC(=O)CCOc1cc2N=C[C@H]3N(C(=O)c2cc1OC)CCC3
InChI	1/C17H20N2O5/c1-22-14-8-12-13(9-15(14)24-7-5-16(20)23-2)18-10-11-4-3-6-19(11)17(12)21/h8-11H,3-7H2,1-2H3
InChI_3D	1S/C17H20N2O5/c1-22-14-8-12-13(9-15(14)24-7-5-16(20)23-2)18-10-11-4-3-6-19(11)17(12)21/h8-11H,3-7H2,1-2H3/t11-/m0/s1
AuxInfo	1/0/N:14,15,10,11,16,12,17,1,2,7,13,3,4,5,6,9,8,18,19,21,20,22,24,23/rA:44cCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;;;s10;s10;s7s11;;;s9;s16;s4d7;s8s12s13;d8;d9;s5s14;s6s17;s9s15;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.3209,-2.9577,0;-1.4888,-.717,0;4,-3.4641,0;-3.7191,-2.0108,0;-3.0725,-2.7736,0;-3.1934,-1.1601,0;-2.1472,-2.3944,0;2.5,.866,0;4,-5.1962,0;3.5,-2.5981,0;3,-1.7321,0;-.3653,-2.6629,0;-2.2219,-1.3972,0;-1.7836,.2386,0;5,-3.4641,0;1.5,.866,0;2.5,-.866,0;3.5,-4.3301,0;-.25,.433,0;1.25,-2.1651,0;-1.3954,-3.4521,0;-4.0646,-2.3721,0;-4.1146,-1.7049,0;-2.8355,-3.2139,0;-3.4856,-3.0552,0;-3.6439,-.9431,0;-3.0247,-.6894,0;-1.7141,-2.1444,0;2.5,.366,0;2.5,1.366,0;3,.866,0;3.567,-5.4462,0;4.433,-4.9462,0;4.25,-5.6292,0;3.933,-2.3481,0;3.067,-2.8481,0;3.433,-1.4821,0;2.567,-1.9821,0;
Duplicates	CHEMBL101290_m2;CHEMBL300580
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101290_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101290_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101290_m2.sdf