CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195981_t1 (2538735)

Formula C₂₀H₂₁N₃O₆

MW 399.4

InChIKey OEZOOADHLUDZOB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.05

logP 1.0756

PSA 123.24

MR 102.475

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.60904

PM7_Total_Energy_ev -5068.2339

PM7_Electronic_Energy_ev -39247.80465

PM7_Dipole_Debye 6.10943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -1.291

PM7_COSMO_Area_square_ang 403.15

PM7_COSMO_Volue_cubic_ang 448.1

PM7_Electron_Affinity_ev 1.291

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -5.053

PM7_Electronigativity_ev 5.053

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 3.393515284423179

OPENEYE_Name (3~{S},8~{E})-3-[(1~{R})-1,2-dihydroxyethyl]-8-(4-ethoxyphenyl)imino-3,4-dihydro-1~{H}-[1,4]oxazino[4,3-a]benzimidazole-6,9-dione

SMILES c1cc(ccc1N=C2CC(=O)c3c(nc4n3CC(OC4)C(CO)O)C2=O)OCC

Canonical_SMILES CCOc1ccc(cc1)/N=C/1CC(=O)c2c(C1=O)nc1n2C[C@H](OC1)[C@@H](CO)O

InChI 1/C20H21N3O6/c1-2-28-12-5-3-11(4-6-12)21-13-7-14(25)19-18(20(13)27)22-17-10-29-16(8-23(17)19)15(26)9-24/h3-6,15-16,24,26H,2,7-10H2,1H3

InChI_3D 1S/C20H21N3O6/c1-2-28-12-5-3-11(4-6-12)21-13-7-14(25)19-18(20(13)27)22-17-10-29-16(8-23(17)19)15(26)9-24/h3-6,15-16,24,26H,2,7-10H2,1H3/b21-13+/t15-,16+/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,4,10,15,19,14,5,6,13,12,20,16,9,7,8,11,23,21,22,27,25,28,24,29,26/E:(3,4)(5,6)/rA:50cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s7;s8s10;s10s11;s9;;s15;;s17;;s16s19;s7d9;s8s9s15;s5w13;d11;d12;s14s16;s19;s20;s6s18;s1;s2;s3;s4;s10;s10;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s27;s28;/rC:-3.1321,-.8626,0;-1.8499,-2.0315,0;-3.8092,-1.6055,0;-2.527,-2.7743,0;-2.1558,-1.0794,0;-3.5102,-2.5651,0;1.6566,.5296,0;1.9631,-.4291,0;3.2835,.528,0;.3065,-.9587,0;.6786,.7423,0;1.2916,-1.175,0;;4.2719,.7349,0;3.631,-1.1862,0;4.6229,-.9863,0;-6.1376,-2.8763,0;-5.1607,-3.0902,0;7.3427,-1.393,0;6.3537,-1.2451,0;2.4666,1.122,0;2.9631,-.4326,0;-.9769,.2139,0;.3754,1.6952,0;1.5975,-2.1271,0;4.9434,-.0258,0;8.3317,-1.5408,0;6.2058,-2.2341,0;-4.1838,-3.3041,0;-3.2829,-.3859,0;-1.3613,-2.1377,0;-4.2973,-1.4971,0;-2.374,-3.2503,0;.286,-1.4583,0;-.189,-1.0256,0;4.0871,1.1995,0;4.6979,.9966,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.6355,-1.4861,0;-6.2445,-3.3647,0;-6.0306,-2.3879,0;-6.626,-2.7693,0;-5.2677,-3.5786,0;-5.0537,-2.6018,0;7.2687,-1.8875,0;7.4166,-.8984,0;6.4276,-.7506,0;8.5149,-2.006,0;5.7406,-2.4173,0;

Duplicates CHEMBL5195981_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195981_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195981_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195981_t1.sdf

Formula	C₂₀H₂₁N₃O₆
MW	399.4
InChIKey	OEZOOADHLUDZOB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.05
logP	1.0756
PSA	123.24
MR	102.475
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.60904
PM7_Total_Energy_ev	-5068.2339
PM7_Electronic_Energy_ev	-39247.80465
PM7_Dipole_Debye	6.10943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-1.291
PM7_COSMO_Area_square_ang	403.15
PM7_COSMO_Volue_cubic_ang	448.1
PM7_Electron_Affinity_ev	1.291
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-5.053
PM7_Electronigativity_ev	5.053
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	3.393515284423179
OPENEYE_Name	(3~{S},8~{E})-3-[(1~{R})-1,2-dihydroxyethyl]-8-(4-ethoxyphenyl)imino-3,4-dihydro-1~{H}-[1,4]oxazino[4,3-a]benzimidazole-6,9-dione
SMILES	c1cc(ccc1N=C2CC(=O)c3c(nc4n3CC(OC4)C(CO)O)C2=O)OCC
Canonical_SMILES	CCOc1ccc(cc1)/N=C/1CC(=O)c2c(C1=O)nc1n2C[C@H](OC1)[C@@H](CO)O
InChI	1/C20H21N3O6/c1-2-28-12-5-3-11(4-6-12)21-13-7-14(25)19-18(20(13)27)22-17-10-29-16(8-23(17)19)15(26)9-24/h3-6,15-16,24,26H,2,7-10H2,1H3
InChI_3D	1S/C20H21N3O6/c1-2-28-12-5-3-11(4-6-12)21-13-7-14(25)19-18(20(13)27)22-17-10-29-16(8-23(17)19)15(26)9-24/h3-6,15-16,24,26H,2,7-10H2,1H3/b21-13+/t15-,16+/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,4,10,15,19,14,5,6,13,12,20,16,9,7,8,11,23,21,22,27,25,28,24,29,26/E:(3,4)(5,6)/rA:50cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s7;s8s10;s10s11;s9;;s15;;s17;;s16s19;s7d9;s8s9s15;s5w13;d11;d12;s14s16;s19;s20;s6s18;s1;s2;s3;s4;s10;s10;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s27;s28;/rC:-3.1321,-.8626,0;-1.8499,-2.0315,0;-3.8092,-1.6055,0;-2.527,-2.7743,0;-2.1558,-1.0794,0;-3.5102,-2.5651,0;1.6566,.5296,0;1.9631,-.4291,0;3.2835,.528,0;.3065,-.9587,0;.6786,.7423,0;1.2916,-1.175,0;;4.2719,.7349,0;3.631,-1.1862,0;4.6229,-.9863,0;-6.1376,-2.8763,0;-5.1607,-3.0902,0;7.3427,-1.393,0;6.3537,-1.2451,0;2.4666,1.122,0;2.9631,-.4326,0;-.9769,.2139,0;.3754,1.6952,0;1.5975,-2.1271,0;4.9434,-.0258,0;8.3317,-1.5408,0;6.2058,-2.2341,0;-4.1838,-3.3041,0;-3.2829,-.3859,0;-1.3613,-2.1377,0;-4.2973,-1.4971,0;-2.374,-3.2503,0;.286,-1.4583,0;-.189,-1.0256,0;4.0871,1.1995,0;4.6979,.9966,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.6355,-1.4861,0;-6.2445,-3.3647,0;-6.0306,-2.3879,0;-6.626,-2.7693,0;-5.2677,-3.5786,0;-5.0537,-2.6018,0;7.2687,-1.8875,0;7.4166,-.8984,0;6.4276,-.7506,0;8.5149,-2.006,0;5.7406,-2.4173,0;
Duplicates	CHEMBL5195981_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195981_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195981_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195981_t1.sdf