CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191191_p7_t0 (2533487)

Formula C₁₅H₁₈N₃O₅

MW 320.32

InChIKey XBNPERMCANHIRR-JILHOPEJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.86

logP -1.8762

PSA 118.26

MR 78.338

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.16345

PM7_Total_Energy_ev -4110.78768

PM7_Electronic_Energy_ev -29610.79623

PM7_Dipole_Debye 13.08921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.952

PM7_LUMO_Energy_ev -5.709

PM7_COSMO_Area_square_ang 326.49

PM7_COSMO_Volue_cubic_ang 361.79

PM7_Electron_Affinity_ev 5.709

PM7_Ionization_Energy_ev 12.952

PM7_Energy_Gap_ev 7.243

PM7_Global_Hardness_ev 3.6215

PM7_Global_Softness_ev 0.2761286759629988

PM7_Chemical_Potential_ev -9.3305

PM7_Electronigativity_ev 9.3305

PM7_Back_Donation_Energy_ev -0.905375

PM7_Electrophilicity_ev 12.019636925307193

OPENEYE_Name cyclopropyl-[(3~{S})-3-[(1~{R})-1,2-dihydroxyethyl]-6,9-dioxo-3,4-dihydro-1~{H}-[1,4]oxazino[4,3-a]benzimidazol-7-yl]ammonium

SMILES c12c(n3c(n1)COC(C3)C(CO)O)C(=O)C(=CC2=O)[NH2+]C4CC4

Canonical_SMILES OC[C@H]([C@H]1OCc2n(C1)c1c(n2)C(=O)C=C(C1=O)[NH2+]C1CC1)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/p+1/fC15H18N3O5/h16H/q+1

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/p+1/t10-,11+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHH/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;s18;/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;-2.3922,-2.4567,0;-2.4332,-3.4558,0;3.631,-1.1862,0;-1.5453,-2.9918,0;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;-2.8807,-2.3499,0;-2.2025,-1.9941,0;-2.2819,-3.9324,0;-2.9288,-3.5222,0;3.8138,-1.6516,0;3.2047,-1.4474,0;-1.24,-3.3878,0;4.6355,-1.4861,0;7.2687,-1.8875,0;7.4166,-.8985,0;6.4276,-.7506,0;.0028,-2.0347,0;8.5149,-2.006,0;5.7406,-2.4173,0;-.7365,-1.3613,0;

Duplicates CHEMBL5191191_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191191_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191191_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191191_p7_t0.sdf

Formula	C₁₅H₁₈N₃O₅
MW	320.32
InChIKey	XBNPERMCANHIRR-JILHOPEJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.86
logP	-1.8762
PSA	118.26
MR	78.338
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.16345
PM7_Total_Energy_ev	-4110.78768
PM7_Electronic_Energy_ev	-29610.79623
PM7_Dipole_Debye	13.08921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.952
PM7_LUMO_Energy_ev	-5.709
PM7_COSMO_Area_square_ang	326.49
PM7_COSMO_Volue_cubic_ang	361.79
PM7_Electron_Affinity_ev	5.709
PM7_Ionization_Energy_ev	12.952
PM7_Energy_Gap_ev	7.243
PM7_Global_Hardness_ev	3.6215
PM7_Global_Softness_ev	0.2761286759629988
PM7_Chemical_Potential_ev	-9.3305
PM7_Electronigativity_ev	9.3305
PM7_Back_Donation_Energy_ev	-0.905375
PM7_Electrophilicity_ev	12.019636925307193
OPENEYE_Name	cyclopropyl-[(3~{S})-3-[(1~{R})-1,2-dihydroxyethyl]-6,9-dioxo-3,4-dihydro-1~{H}-[1,4]oxazino[4,3-a]benzimidazol-7-yl]ammonium
SMILES	c12c(n3c(n1)COC(C3)C(CO)O)C(=O)C(=CC2=O)[NH2+]C4CC4
Canonical_SMILES	OC[C@H]([C@H]1OCc2n(C1)c1c(n2)C(=O)C=C(C1=O)[NH2+]C1CC1)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/p+1/fC15H18N3O5/h16H/q+1
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/p+1/t10-,11+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHH/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;s18;/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;-2.3922,-2.4567,0;-2.4332,-3.4558,0;3.631,-1.1862,0;-1.5453,-2.9918,0;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;-2.8807,-2.3499,0;-2.2025,-1.9941,0;-2.2819,-3.9324,0;-2.9288,-3.5222,0;3.8138,-1.6516,0;3.2047,-1.4474,0;-1.24,-3.3878,0;4.6355,-1.4861,0;7.2687,-1.8875,0;7.4166,-.8985,0;6.4276,-.7506,0;.0028,-2.0347,0;8.5149,-2.006,0;5.7406,-2.4173,0;-.7365,-1.3613,0;
Duplicates	CHEMBL5191191_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191191_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191191_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191191_p7_t0.sdf