CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187078_p7_t0 (2528961)

Formula C₁₉H₁₈N₃O₅

MW 368.37

InChIKey RIHGJXXAWZEHLD-MYLXKPDCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP -0.3019

PSA 107.26

MR 93.1342

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.81745

PM7_Total_Energy_ev -4602.23165

PM7_Electronic_Energy_ev -35528.38399

PM7_Dipole_Debye 10.36393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.947

PM7_LUMO_Energy_ev -5.612

PM7_COSMO_Area_square_ang 358.83

PM7_COSMO_Volue_cubic_ang 407.66

PM7_Electron_Affinity_ev 5.612

PM7_Ionization_Energy_ev 12.947

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -9.2795

PM7_Electronigativity_ev 9.2795

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 11.73948469665985

OPENEYE_Name benzyl-[(2~{S},5~{R},6~{R})-5-hydroxy-12,15-dioxo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16),13-trien-13-yl]ammonium

SMILES c1ccc(cc1)C[NH2+]C2=CC(=O)c3c(nc4n3C5C(C(CO5)O)OC4)C2=O

Canonical_SMILES O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C=C(C(=O)c2n1)[NH2+]Cc1ccccc1

InChI 1/C19H17N3O5/c23-12-6-11(20-7-10-4-2-1-3-5-10)17(25)15-16(12)22-14(21-15)9-26-18-13(24)8-27-19(18)22/h1-6,13,18-20,24H,7-9H2/p+1/fC19H18N3O5/h20H/q+1

InChI_3D 1S/C19H17N3O5/c23-12-6-11(20-7-10-4-2-1-3-5-10)17(25)15-16(12)22-14(21-15)9-26-18-13(24)8-27-19(18)22/h1-6,13,18-20,24H,7-9H2/p+1/t13-,18-,19+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,10,19,15,14,6,13,12,17,9,7,8,11,16,18,22,20,21,24,27,23,25,26/E:(2,3)(4,5)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7;s8s10;d10s11;s9;;;s15s16;s16;s6;s7d9;s8s9s18;s13s19;d11;d12;s14s16;s15s18;s17;s1;s2;s3;s4;s5;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s22;s27;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,6.5104,0;0,7.0104,0;-1.2024,8.0931,0;.866,5.5104,0;-.866,5.5104,0;.866,6.5104,0;0,5.0104,0;-1.6092,9.0066,0;1.5823,9.8802,0;-.0269,9.7111,0;.7163,10.3802,0;.3799,8.7976,0;0,3.0104,0;-1.6092,7.1795,0;-.2079,7.9885,0;0,4.0104,0;-1.7321,5.0104,0;1.732,7.0104,0;-1.0214,9.8156,0;1.3744,8.9021,0;-.5842,11.5512,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,5.2604,0;-2.0237,8.727,0;-1.9565,9.3663,0;1.7857,10.337,0;2.0578,9.7257,0;-.1814,10.1866,0;1.0102,10.7847,0;.6299,8.3646,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.4803,12.0403,0;-.5,4.0104,0;

Duplicates CHEMBL5187078_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187078_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187078_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187078_p7_t0.sdf

Formula	C₁₉H₁₈N₃O₅
MW	368.37
InChIKey	RIHGJXXAWZEHLD-MYLXKPDCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	-0.3019
PSA	107.26
MR	93.1342
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.81745
PM7_Total_Energy_ev	-4602.23165
PM7_Electronic_Energy_ev	-35528.38399
PM7_Dipole_Debye	10.36393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.947
PM7_LUMO_Energy_ev	-5.612
PM7_COSMO_Area_square_ang	358.83
PM7_COSMO_Volue_cubic_ang	407.66
PM7_Electron_Affinity_ev	5.612
PM7_Ionization_Energy_ev	12.947
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-9.2795
PM7_Electronigativity_ev	9.2795
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	11.73948469665985
OPENEYE_Name	benzyl-[(2~{S},5~{R},6~{R})-5-hydroxy-12,15-dioxo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-9,11(16),13-trien-13-yl]ammonium
SMILES	c1ccc(cc1)C[NH2+]C2=CC(=O)c3c(nc4n3C5C(C(CO5)O)OC4)C2=O
Canonical_SMILES	O[C@@H]1CO[C@H]2[C@@H]1OCc1n2c2C(=O)C=C(C(=O)c2n1)[NH2+]Cc1ccccc1
InChI	1/C19H17N3O5/c23-12-6-11(20-7-10-4-2-1-3-5-10)17(25)15-16(12)22-14(21-15)9-26-18-13(24)8-27-19(18)22/h1-6,13,18-20,24H,7-9H2/p+1/fC19H18N3O5/h20H/q+1
InChI_3D	1S/C19H17N3O5/c23-12-6-11(20-7-10-4-2-1-3-5-10)17(25)15-16(12)22-14(21-15)9-26-18-13(24)8-27-19(18)22/h1-6,13,18-20,24H,7-9H2/p+1/t13-,18-,19+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,10,19,15,14,6,13,12,17,9,7,8,11,16,18,22,20,21,24,27,23,25,26/E:(2,3)(4,5)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7;s8s10;d10s11;s9;;;s15s16;s16;s6;s7d9;s8s9s18;s13s19;d11;d12;s14s16;s15s18;s17;s1;s2;s3;s4;s5;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s22;s27;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,6.5104,0;0,7.0104,0;-1.2024,8.0931,0;.866,5.5104,0;-.866,5.5104,0;.866,6.5104,0;0,5.0104,0;-1.6092,9.0066,0;1.5823,9.8802,0;-.0269,9.7111,0;.7163,10.3802,0;.3799,8.7976,0;0,3.0104,0;-1.6092,7.1795,0;-.2079,7.9885,0;0,4.0104,0;-1.7321,5.0104,0;1.732,7.0104,0;-1.0214,9.8156,0;1.3744,8.9021,0;-.5842,11.5512,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,5.2604,0;-2.0237,8.727,0;-1.9565,9.3663,0;1.7857,10.337,0;2.0578,9.7257,0;-.1814,10.1866,0;1.0102,10.7847,0;.6299,8.3646,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.4803,12.0403,0;-.5,4.0104,0;
Duplicates	CHEMBL5187078_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187078_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187078_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187078_p7_t0.sdf