CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191191_p0_t0 (2533485)

Formula C₁₅H₁₇N₃O₅

MW 319.32

InChIKey XBNPERMCANHIRR-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 6

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 -1.86

logP -0.4591

PSA 113.68

MR 77.0803

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.62011

PM7_Total_Energy_ev -4104.40976

PM7_Electronic_Energy_ev -29123.85302

PM7_Dipole_Debye 5.25489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -1.519

PM7_COSMO_Area_square_ang 325.55

PM7_COSMO_Volue_cubic_ang 356.85

PM7_Electron_Affinity_ev 1.519

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 7.401

PM7_Global_Hardness_ev 3.7005

PM7_Global_Softness_ev 0.2702337521956492

PM7_Chemical_Potential_ev -5.2195

PM7_Electronigativity_ev 5.2195

PM7_Back_Donation_Energy_ev -0.925125

PM7_Electrophilicity_ev 3.6810134103499528

OPENEYE_Name (3~{S})-7-(cyclopropylamino)-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(=CC2=O)NC4CC4

Canonical_SMILES OC[C@H]([C@H]1OCc2n(C1)c1C(=O)C(=CC(=O)c1n2)NC1CC1)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/h3,7,10-11,16,19,21H,1-2,4-6H2

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/h3,7,10-11,16,19,21H,1-2,4-6H2/t10-,11+/m1/s1

AuxInfo 1/0/N:9,10,4,11,14,8,12,7,5,15,13,3,1,2,6,18,16,17,22,19,23,20,21/E:(1,2)/rA:40cCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1s4;s2;d4s6;s3;;s9;;s9s10;s11;;s13s14;s1d3;s2s3s11;s7s12;d5;d6;s8s13;s14;s15;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s18;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;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;-.4884,.107,0;4.0871,1.1995,0;4.6979,.9966,0;-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;-.8553,-1.5913,0;8.5149,-2.006,0;5.7406,-2.4173,0;

Duplicates CHEMBL5191191_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191191_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191191_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191191_p0_t0.sdf

Formula	C₁₅H₁₇N₃O₅
MW	319.32
InChIKey	XBNPERMCANHIRR-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	6
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	-1.86
logP	-0.4591
PSA	113.68
MR	77.0803
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.62011
PM7_Total_Energy_ev	-4104.40976
PM7_Electronic_Energy_ev	-29123.85302
PM7_Dipole_Debye	5.25489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-1.519
PM7_COSMO_Area_square_ang	325.55
PM7_COSMO_Volue_cubic_ang	356.85
PM7_Electron_Affinity_ev	1.519
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	7.401
PM7_Global_Hardness_ev	3.7005
PM7_Global_Softness_ev	0.2702337521956492
PM7_Chemical_Potential_ev	-5.2195
PM7_Electronigativity_ev	5.2195
PM7_Back_Donation_Energy_ev	-0.925125
PM7_Electrophilicity_ev	3.6810134103499528
OPENEYE_Name	(3~{S})-7-(cyclopropylamino)-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(=CC2=O)NC4CC4
Canonical_SMILES	OC[C@H]([C@H]1OCc2n(C1)c1C(=O)C(=CC(=O)c1n2)NC1CC1)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/h3,7,10-11,16,19,21H,1-2,4-6H2
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/h3,7,10-11,16,19,21H,1-2,4-6H2/t10-,11+/m1/s1
AuxInfo	1/0/N:9,10,4,11,14,8,12,7,5,15,13,3,1,2,6,18,16,17,22,19,23,20,21/E:(1,2)/rA:40cCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1s4;s2;d4s6;s3;;s9;;s9s10;s11;;s13s14;s1d3;s2s3s11;s7s12;d5;d6;s8s13;s14;s15;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s18;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;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;-.4884,.107,0;4.0871,1.1995,0;4.6979,.9966,0;-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;-.8553,-1.5913,0;8.5149,-2.006,0;5.7406,-2.4173,0;
Duplicates	CHEMBL5191191_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191191_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191191_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191191_p0_t0.sdf