CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196615_t1 (2539427)

Formula C₂₀H₂₁N₃O₅

MW 383.4

InChIKey BPYIWMOVIHIRTE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP 1.2393

PSA 114.01

MR 100.949

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.47715

PM7_Total_Energy_ev -4773.3754

PM7_Electronic_Energy_ev -37141.78514

PM7_Dipole_Debye 3.05795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -1.346

PM7_COSMO_Area_square_ang 390.7

PM7_COSMO_Volue_cubic_ang 439.26

PM7_Electron_Affinity_ev 1.346

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -5.27

PM7_Electronigativity_ev 5.27

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 3.5388506625891947

OPENEYE_Name (3~{S},7~{E})-3-[(1~{R})-1,2-dihydroxyethyl]-7-(4-ethylphenyl)imino-3,4-dihydro-1~{H}-[1,4]oxazino[4,3-a]benzimidazole-6,9-dione

SMILES c1cc(ccc1CC)N=C2CC(=O)c3c(n4c(n3)COC(C4)C(CO)O)C2=O

Canonical_SMILES OC[C@H]([C@H]1OCc2n(C1)c1C(=O)/C(=N/c3ccc(cc3)CC)/CC(=O)c1n2)O

InChI 1/C20H21N3O5/c1-2-11-3-5-12(6-4-11)21-13-7-14(25)18-19(20(13)27)23-8-16(15(26)9-24)28-10-17(23)22-18/h3-6,15-16,24,26H,2,7-10H2,1H3

InChI_3D 1S/C20H21N3O5/c1-2-11-3-5-12(6-4-11)21-13-7-14(25)18-19(20(13)27)23-8-16(15(26)9-24)28-10-17(23)22-18/h3-6,15-16,24,26H,2,7-10H2,1H3/b21-13+/t15-,16+/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,4,10,15,19,14,5,6,13,11,20,16,9,7,8,12,23,21,22,27,24,28,25,26/E:(3,4)(5,6)/rA:49cCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s7s10;s8;s10s12;s9;;s15;;s5s17;;s16s19;s7d9;s8s9s15;s6w13;d11;d12;s14s16;s19;s20;s1;s2;s3;s4;s10;s10;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s27;s28;/rC:-3.3693,-.1539,0;-3.7397,-1.8489,0;-2.3873,-.3685,0;-2.7577,-2.0635,0;-4.0406,-.8952,0;-2.0765,-1.3244,0;1.6566,.5296,0;1.9631,-.4291,0;3.2835,.528,0;;.6786,.7423,0;1.2916,-1.175,0;.3065,-.9587,0;4.2719,.7349,0;3.631,-1.1862,0;4.6229,-.9863,0;-5.9945,-.4682,0;-5.0175,-.6817,0;7.3427,-1.393,0;6.3537,-1.2451,0;2.4666,1.122,0;2.9631,-.4326,0;-.3669,-1.698,0;.3754,1.6952,0;1.5975,-2.1271,0;4.9434,-.0258,0;8.3317,-1.5408,0;6.2058,-2.2341,0;-3.5218,.3223,0;-4.077,-2.2181,0;-2.0517,.0021,0;-2.6073,-2.5403,0;-.4428,-.2322,0;-.3052,.396,0;4.0871,1.1995,0;4.6979,.9966,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.6355,-1.4861,0;-6.1012,-.9567,0;-5.8877,.0203,0;-6.4829,-.3614,0;-5.1243,-1.1702,0;-4.9108,-.1932,0;7.2687,-1.8875,0;7.4166,-.8985,0;6.4276,-.7506,0;8.5149,-2.006,0;5.7406,-2.4173,0;

Duplicates CHEMBL5196615_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196615_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196615_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196615_t1.sdf

Formula	C₂₀H₂₁N₃O₅
MW	383.4
InChIKey	BPYIWMOVIHIRTE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	1.2393
PSA	114.01
MR	100.949
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.47715
PM7_Total_Energy_ev	-4773.3754
PM7_Electronic_Energy_ev	-37141.78514
PM7_Dipole_Debye	3.05795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-1.346
PM7_COSMO_Area_square_ang	390.7
PM7_COSMO_Volue_cubic_ang	439.26
PM7_Electron_Affinity_ev	1.346
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-5.27
PM7_Electronigativity_ev	5.27
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	3.5388506625891947
OPENEYE_Name	(3~{S},7~{E})-3-[(1~{R})-1,2-dihydroxyethyl]-7-(4-ethylphenyl)imino-3,4-dihydro-1~{H}-[1,4]oxazino[4,3-a]benzimidazole-6,9-dione
SMILES	c1cc(ccc1CC)N=C2CC(=O)c3c(n4c(n3)COC(C4)C(CO)O)C2=O
Canonical_SMILES	OC[C@H]([C@H]1OCc2n(C1)c1C(=O)/C(=N/c3ccc(cc3)CC)/CC(=O)c1n2)O
InChI	1/C20H21N3O5/c1-2-11-3-5-12(6-4-11)21-13-7-14(25)18-19(20(13)27)23-8-16(15(26)9-24)28-10-17(23)22-18/h3-6,15-16,24,26H,2,7-10H2,1H3
InChI_3D	1S/C20H21N3O5/c1-2-11-3-5-12(6-4-11)21-13-7-14(25)18-19(20(13)27)23-8-16(15(26)9-24)28-10-17(23)22-18/h3-6,15-16,24,26H,2,7-10H2,1H3/b21-13+/t15-,16+/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,4,10,15,19,14,5,6,13,11,20,16,9,7,8,12,23,21,22,27,24,28,25,26/E:(3,4)(5,6)/rA:49cCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s7s10;s8;s10s12;s9;;s15;;s5s17;;s16s19;s7d9;s8s9s15;s6w13;d11;d12;s14s16;s19;s20;s1;s2;s3;s4;s10;s10;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s27;s28;/rC:-3.3693,-.1539,0;-3.7397,-1.8489,0;-2.3873,-.3685,0;-2.7577,-2.0635,0;-4.0406,-.8952,0;-2.0765,-1.3244,0;1.6566,.5296,0;1.9631,-.4291,0;3.2835,.528,0;;.6786,.7423,0;1.2916,-1.175,0;.3065,-.9587,0;4.2719,.7349,0;3.631,-1.1862,0;4.6229,-.9863,0;-5.9945,-.4682,0;-5.0175,-.6817,0;7.3427,-1.393,0;6.3537,-1.2451,0;2.4666,1.122,0;2.9631,-.4326,0;-.3669,-1.698,0;.3754,1.6952,0;1.5975,-2.1271,0;4.9434,-.0258,0;8.3317,-1.5408,0;6.2058,-2.2341,0;-3.5218,.3223,0;-4.077,-2.2181,0;-2.0517,.0021,0;-2.6073,-2.5403,0;-.4428,-.2322,0;-.3052,.396,0;4.0871,1.1995,0;4.6979,.9966,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.6355,-1.4861,0;-6.1012,-.9567,0;-5.8877,.0203,0;-6.4829,-.3614,0;-5.1243,-1.1702,0;-4.9108,-.1932,0;7.2687,-1.8875,0;7.4166,-.8985,0;6.4276,-.7506,0;8.5149,-2.006,0;5.7406,-2.4173,0;
Duplicates	CHEMBL5196615_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196615_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196615_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196615_t1.sdf