CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00552_p7_t0 (592)

Formula C₁₁H₁₇N₄O₄

MW 269.28

InChIKey FPVKHBSQESCIEP-RVJMDOEBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.47

logP -1.2012

PSA 123.62

MR 73.0468

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.69343

PM7_Total_Energy_ev -3498.81293

PM7_Electronic_Energy_ev -23974.50459

PM7_Dipole_Debye 10.13917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.033

PM7_LUMO_Energy_ev -4.697

PM7_COSMO_Area_square_ang 273.74

PM7_COSMO_Volue_cubic_ang 305.6

PM7_Electron_Affinity_ev 4.697

PM7_Ionization_Energy_ev 13.033

PM7_Energy_Gap_ev 8.336

PM7_Global_Hardness_ev 4.168

PM7_Global_Softness_ev 0.2399232245681382

PM7_Chemical_Potential_ev -8.865

PM7_Electronigativity_ev 8.865

PM7_Back_Donation_Energy_ev -1.042

PM7_Electrophilicity_ev 9.427570177543187

OPENEYE_Name (8~{R})-3-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihydro-6~{H}-imidazo[4,5-d][1,3]diazepin-4-ium-8-ol

SMILES c1nc2c(n1C3CC(C(O3)CO)O)[NH+]=CNCC2O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1[NH]=CNC[C@H]2O

InChI 1/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/p+1/fC11H17N4O4/h12-13H/q+1

InChI_3D 1S/C11H17N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,12-13,16-18H,1-3H2/t6-,7+,8+,9+/m0/s1

AuxInfo 1/1/N:5,6,11,4,1,8,7,9,10,2,3,15,13,12,14,19,18,17,16/F:m/rA:36cCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2s6;s5;s8;s5;s9;d1s2;s3d4;s1s3s10;s4s6;s9s10;s7;s8;s11;s1;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s15;s17;s18;s19;s13;/rC:3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;.434,-.9043,0;4.5971,-2.0696,0;.4318,.9084,0;1.4123,1.1345,0;5.2631,-2.8176,0;4.7595,-3.6834,0;3.6825,-2.4736,0;4.2112,-5.3453,0;3.1582,.8139,0;1.4131,-1.1217,0;3.15,-.8066,0;;3.778,-3.4694,0;.65,2.7097,0;6.6748,-3.8519,0;3.8979,-6.295,0;4.2428,-.0017,0;.1231,-1.2959,0;5.003,-1.7777,0;4.3488,-1.6357,0;-.0561,1.0176,0;.4302,1.4084,0;1.8027,1.4469,0;5.5994,-2.4477,0;5.2155,-3.8886,0;3.1927,-2.5742,0;3.7364,-5.1886,0;4.686,-5.502,0;-.5,-.0009,0;.9309,3.1234,0;7.1323,-3.6504,0;3.4084,-6.3967,0;1.5263,-1.6087,0;

Duplicates DB00552_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00552_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00552_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00552_p7_t0.sdf

Formula	C₁₁H₁₇N₄O₄
MW	269.28
InChIKey	FPVKHBSQESCIEP-RVJMDOEBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.47
logP	-1.2012
PSA	123.62
MR	73.0468
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.69343
PM7_Total_Energy_ev	-3498.81293
PM7_Electronic_Energy_ev	-23974.50459
PM7_Dipole_Debye	10.13917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.033
PM7_LUMO_Energy_ev	-4.697
PM7_COSMO_Area_square_ang	273.74
PM7_COSMO_Volue_cubic_ang	305.6
PM7_Electron_Affinity_ev	4.697
PM7_Ionization_Energy_ev	13.033
PM7_Energy_Gap_ev	8.336
PM7_Global_Hardness_ev	4.168
PM7_Global_Softness_ev	0.2399232245681382
PM7_Chemical_Potential_ev	-8.865
PM7_Electronigativity_ev	8.865
PM7_Back_Donation_Energy_ev	-1.042
PM7_Electrophilicity_ev	9.427570177543187
OPENEYE_Name	(8~{R})-3-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihydro-6~{H}-imidazo[4,5-d][1,3]diazepin-4-ium-8-ol
SMILES	c1nc2c(n1C3CC(C(O3)CO)O)[NH+]=CNCC2O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1[NH]=CNC[C@H]2O
InChI	1/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/p+1/fC11H17N4O4/h12-13H/q+1
InChI_3D	1S/C11H17N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,12-13,16-18H,1-3H2/t6-,7+,8+,9+/m0/s1
AuxInfo	1/1/N:5,6,11,4,1,8,7,9,10,2,3,15,13,12,14,19,18,17,16/F:m/rA:36cCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2s6;s5;s8;s5;s9;d1s2;s3d4;s1s3s10;s4s6;s9s10;s7;s8;s11;s1;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s11;s15;s17;s18;s19;s13;/rC:3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;.434,-.9043,0;4.5971,-2.0696,0;.4318,.9084,0;1.4123,1.1345,0;5.2631,-2.8176,0;4.7595,-3.6834,0;3.6825,-2.4736,0;4.2112,-5.3453,0;3.1582,.8139,0;1.4131,-1.1217,0;3.15,-.8066,0;;3.778,-3.4694,0;.65,2.7097,0;6.6748,-3.8519,0;3.8979,-6.295,0;4.2428,-.0017,0;.1231,-1.2959,0;5.003,-1.7777,0;4.3488,-1.6357,0;-.0561,1.0176,0;.4302,1.4084,0;1.8027,1.4469,0;5.5994,-2.4477,0;5.2155,-3.8886,0;3.1927,-2.5742,0;3.7364,-5.1886,0;4.686,-5.502,0;-.5,-.0009,0;.9309,3.1234,0;7.1323,-3.6504,0;3.4084,-6.3967,0;1.5263,-1.6087,0;
Duplicates	DB00552_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00552_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00552_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00552_p7_t0.sdf