CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196615_t0 (2539426)

Formula C₂₀H₂₁N₃O₅

MW 383.4

InChIKey DZHTUQVCHOCKQU-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 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.61

logP 1.1455

PSA 113.68

MR 100.571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.54572

PM7_Total_Energy_ev -4773.4605

PM7_Electronic_Energy_ev -36892.02274

PM7_Dipole_Debye 5.29606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev -1.665

PM7_COSMO_Area_square_ang 392.75

PM7_COSMO_Volue_cubic_ang 435.76

PM7_Electron_Affinity_ev 1.665

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 6.878

PM7_Global_Hardness_ev 3.439

PM7_Global_Softness_ev 0.2907822041291073

PM7_Chemical_Potential_ev -5.104

PM7_Electronigativity_ev 5.104

PM7_Back_Donation_Energy_ev -0.85975

PM7_Electrophilicity_ev 3.787556847920907

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

SMILES c1cc(ccc1CC)NC2=CC(=O)c3c(n4c(n3)COC(C4)C(CO)O)C2=O

Canonical_SMILES OC[C@H]([C@H]1OCc2n(C1)c1C(=O)C(=CC(=O)c1n2)Nc1ccc(cc1)CC)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/h3-7,15-16,21,24,26H,2,8-10H2,1H3

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/h3-7,15-16,21,24,26H,2,8-10H2,1H3/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;d10s12;s9;;s15;;s5s17;;s16s19;s7d9;s8s9s15;s6s13;d11;d12;s14s16;s19;s20;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;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;-.4884,.107,0;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;-.2151,-2.1744,0;8.5149,-2.006,0;5.7406,-2.4173,0;

Duplicates CHEMBL5196615_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196615_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196615_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196615_t0.sdf

Formula	C₂₀H₂₁N₃O₅
MW	383.4
InChIKey	DZHTUQVCHOCKQU-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	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.61
logP	1.1455
PSA	113.68
MR	100.571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.54572
PM7_Total_Energy_ev	-4773.4605
PM7_Electronic_Energy_ev	-36892.02274
PM7_Dipole_Debye	5.29606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	-1.665
PM7_COSMO_Area_square_ang	392.75
PM7_COSMO_Volue_cubic_ang	435.76
PM7_Electron_Affinity_ev	1.665
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	6.878
PM7_Global_Hardness_ev	3.439
PM7_Global_Softness_ev	0.2907822041291073
PM7_Chemical_Potential_ev	-5.104
PM7_Electronigativity_ev	5.104
PM7_Back_Donation_Energy_ev	-0.85975
PM7_Electrophilicity_ev	3.787556847920907
OPENEYE_Name	(3~{S})-3-[(1~{R})-1,2-dihydroxyethyl]-7-(4-ethylanilino)-3,4-dihydro-1~{H}-[1,4]oxazino[4,3-a]benzimidazole-6,9-dione
SMILES	c1cc(ccc1CC)NC2=CC(=O)c3c(n4c(n3)COC(C4)C(CO)O)C2=O
Canonical_SMILES	OC[C@H]([C@H]1OCc2n(C1)c1C(=O)C(=CC(=O)c1n2)Nc1ccc(cc1)CC)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/h3-7,15-16,21,24,26H,2,8-10H2,1H3
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/h3-7,15-16,21,24,26H,2,8-10H2,1H3/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;d10s12;s9;;s15;;s5s17;;s16s19;s7d9;s8s9s15;s6s13;d11;d12;s14s16;s19;s20;s1;s2;s3;s4;s10;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;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;-.4884,.107,0;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;-.2151,-2.1744,0;8.5149,-2.006,0;5.7406,-2.4173,0;
Duplicates	CHEMBL5196615_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196615_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196615_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196615_t0.sdf