CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191191_p0_t1 (2533486)

Formula C₁₅H₁₇N₃O₅

MW 319.32

InChIKey CQRKERDCVDXLQY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP -0.4924

PSA 114.01

MR 78.4376

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.1513

PM7_Total_Energy_ev -4104.26799

PM7_Electronic_Energy_ev -29224.55546

PM7_Dipole_Debye 3.55833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.115

PM7_LUMO_Energy_ev -1.314

PM7_COSMO_Area_square_ang 324.35

PM7_COSMO_Volue_cubic_ang 356.86

PM7_Electron_Affinity_ev 1.314

PM7_Ionization_Energy_ev 10.115

PM7_Energy_Gap_ev 8.801

PM7_Global_Hardness_ev 4.4005

PM7_Global_Softness_ev 0.22724690376093626

PM7_Chemical_Potential_ev -5.7145

PM7_Electronigativity_ev 5.7145

PM7_Back_Donation_Energy_ev -1.100125

PM7_Electrophilicity_ev 3.710431797523009

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

SMILES c12c(n3c(n1)COC(C3)C(CO)O)C(=O)C(=NC4CC4)CC2=O

Canonical_SMILES OC[C@H]([C@H]1OCc2n(C1)c1C(=O)/C(=N/C3CC3)/CC(=O)c1n2)O

InChI 1/C15H17N3O5/c19-5-10(21)11-4-18-12(6-23-11)17-13-9(20)3-8(15(22)14(13)18)16-7-1-2-7/h7,10-11,19,21H,1-6H2

InChI_3D 1S/C15H17N3O5/c19-5-10(21)11-4-18-12(6-23-11)17-13-9(20)3-8(15(22)14(13)18)16-7-1-2-7/h7,10-11,19,21H,1-6H2/b16-8+/t10-,11+/m1/s1

AuxInfo 1/0/N:9,10,8,11,14,7,12,6,4,15,13,3,1,2,5,17,16,18,22,19,23,20,21/E:(1,2)/rA:40cCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s5;s3;s4s6;;s9;;s9s10;s11;;s13s14;s1d3;w6s12;s2s3s11;d4;d5;s7s13;s14;s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s22;s23;/rC: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;;-.9502,-3.1168,0;-.1054,-3.6518,0;3.631,-1.1862,0;-.0633,-2.6508,0;4.6229,-.9863,0;7.3427,-1.393,0;6.3537,-1.2451,0;2.4666,1.122,0;-.3669,-1.698,0;2.9631,-.4326,0;.3754,1.6952,0;1.5975,-2.1271,0;4.9434,-.0258,0;8.3317,-1.5408,0;6.2058,-2.2341,0;4.0871,1.1995,0;4.6979,.9966,0;-.4428,-.2322,0;-.3052,.396,0;-1.2869,-3.4864,0;-1.256,-2.7211,0;.3829,-3.7591,0;-.2957,-4.1142,0;3.8138,-1.6516,0;3.2047,-1.4474,0;.4323,-2.5844,0;4.6355,-1.4861,0;7.2687,-1.8875,0;7.4166,-.8985,0;6.4276,-.7506,0;8.5149,-2.006,0;5.7406,-2.4173,0;

Duplicates CHEMBL5191191_p0_t1;CHEMBL5191191_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191191_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191191_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191191_p0_t1.sdf

Formula	C₁₅H₁₇N₃O₅
MW	319.32
InChIKey	CQRKERDCVDXLQY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	-0.4924
PSA	114.01
MR	78.4376
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.1513
PM7_Total_Energy_ev	-4104.26799
PM7_Electronic_Energy_ev	-29224.55546
PM7_Dipole_Debye	3.55833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.115
PM7_LUMO_Energy_ev	-1.314
PM7_COSMO_Area_square_ang	324.35
PM7_COSMO_Volue_cubic_ang	356.86
PM7_Electron_Affinity_ev	1.314
PM7_Ionization_Energy_ev	10.115
PM7_Energy_Gap_ev	8.801
PM7_Global_Hardness_ev	4.4005
PM7_Global_Softness_ev	0.22724690376093626
PM7_Chemical_Potential_ev	-5.7145
PM7_Electronigativity_ev	5.7145
PM7_Back_Donation_Energy_ev	-1.100125
PM7_Electrophilicity_ev	3.710431797523009
OPENEYE_Name	(3~{S},7~{E})-7-cyclopropylimino-3-[(1~{R})-1,2-dihydroxyethyl]-3,4-dihydro-1~{H}-[1,4]oxazino[4,3-a]benzimidazole-6,9-dione
SMILES	c12c(n3c(n1)COC(C3)C(CO)O)C(=O)C(=NC4CC4)CC2=O
Canonical_SMILES	OC[C@H]([C@H]1OCc2n(C1)c1C(=O)/C(=N/C3CC3)/CC(=O)c1n2)O
InChI	1/C15H17N3O5/c19-5-10(21)11-4-18-12(6-23-11)17-13-9(20)3-8(15(22)14(13)18)16-7-1-2-7/h7,10-11,19,21H,1-6H2
InChI_3D	1S/C15H17N3O5/c19-5-10(21)11-4-18-12(6-23-11)17-13-9(20)3-8(15(22)14(13)18)16-7-1-2-7/h7,10-11,19,21H,1-6H2/b16-8+/t10-,11+/m1/s1
AuxInfo	1/0/N:9,10,8,11,14,7,12,6,4,15,13,3,1,2,5,17,16,18,22,19,23,20,21/E:(1,2)/rA:40cCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s5;s3;s4s6;;s9;;s9s10;s11;;s13s14;s1d3;w6s12;s2s3s11;d4;d5;s7s13;s14;s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s22;s23;/rC: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;;-.9502,-3.1168,0;-.1054,-3.6518,0;3.631,-1.1862,0;-.0633,-2.6508,0;4.6229,-.9863,0;7.3427,-1.393,0;6.3537,-1.2451,0;2.4666,1.122,0;-.3669,-1.698,0;2.9631,-.4326,0;.3754,1.6952,0;1.5975,-2.1271,0;4.9434,-.0258,0;8.3317,-1.5408,0;6.2058,-2.2341,0;4.0871,1.1995,0;4.6979,.9966,0;-.4428,-.2322,0;-.3052,.396,0;-1.2869,-3.4864,0;-1.256,-2.7211,0;.3829,-3.7591,0;-.2957,-4.1142,0;3.8138,-1.6516,0;3.2047,-1.4474,0;.4323,-2.5844,0;4.6355,-1.4861,0;7.2687,-1.8875,0;7.4166,-.8985,0;6.4276,-.7506,0;8.5149,-2.006,0;5.7406,-2.4173,0;
Duplicates	CHEMBL5191191_p0_t1;CHEMBL5191191_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191191_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191191_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191191_p0_t1.sdf