CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00552_p0_t0 (590)

Formula C₁₁H₁₆N₄O₄

MW 268.27

InChIKey FPVKHBSQESCIEP-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.47

logP -1.4154

PSA 112.13

MR 72.0841

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.60215

PM7_Total_Energy_ev -3491.80511

PM7_Electronic_Energy_ev -23760.67396

PM7_Dipole_Debye 7.69047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.381

PM7_LUMO_Energy_ev 0.083

PM7_COSMO_Area_square_ang 269.37

PM7_COSMO_Volue_cubic_ang 300.73

PM7_Electron_Affinity_ev -0.083

PM7_Ionization_Energy_ev 8.381

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -4.149

PM7_Electronigativity_ev 4.149

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 2.0338139177693764

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-8-ol

SMILES c1nc2c(n1C3CC(C(O3)CO)O)N=CNCC2O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1N=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)/f/h12H

InChI_3D 1S/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)/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:35cCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/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;/rC:3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;.434,-.9043,0;2.7029,-2.6747,0;.4318,.9084,0;1.4123,1.1345,0;2.5939,-3.6702,0;3.506,-4.0838,0;3.6825,-2.4736,0;4.9162,-5.1201,0;3.1582,.8139,0;1.4131,-1.1217,0;3.15,-.8066,0;;4.1818,-3.3405,0;.65,2.7097,0;2.0431,-5.3313,0;5.722,-5.7123,0;4.2428,-.0017,0;.1231,-1.2959,0;2.2029,-2.672,0;2.6537,-2.1771,0;-.0561,1.0176,0;.4302,1.4084,0;1.8027,1.4469,0;2.1053,-3.5637,0;3.2534,-4.5153,0;4.1398,-2.2716,0;5.2123,-4.7172,0;4.6201,-5.523,0;-.5,-.0009,0;.9309,3.1234,0;1.5534,-5.4323,0;6.1799,-5.5115,0;

Duplicates DB00552_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00552_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00552_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00552_p0_t0.sdf

Formula	C₁₁H₁₆N₄O₄
MW	268.27
InChIKey	FPVKHBSQESCIEP-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.47
logP	-1.4154
PSA	112.13
MR	72.0841
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.60215
PM7_Total_Energy_ev	-3491.80511
PM7_Electronic_Energy_ev	-23760.67396
PM7_Dipole_Debye	7.69047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.381
PM7_LUMO_Energy_ev	0.083
PM7_COSMO_Area_square_ang	269.37
PM7_COSMO_Volue_cubic_ang	300.73
PM7_Electron_Affinity_ev	-0.083
PM7_Ionization_Energy_ev	8.381
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-4.149
PM7_Electronigativity_ev	4.149
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	2.0338139177693764
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-8-ol
SMILES	c1nc2c(n1C3CC(C(O3)CO)O)N=CNCC2O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1N=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)/f/h12H
InChI_3D	1S/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)/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:35cCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/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;/rC:3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;.434,-.9043,0;2.7029,-2.6747,0;.4318,.9084,0;1.4123,1.1345,0;2.5939,-3.6702,0;3.506,-4.0838,0;3.6825,-2.4736,0;4.9162,-5.1201,0;3.1582,.8139,0;1.4131,-1.1217,0;3.15,-.8066,0;;4.1818,-3.3405,0;.65,2.7097,0;2.0431,-5.3313,0;5.722,-5.7123,0;4.2428,-.0017,0;.1231,-1.2959,0;2.2029,-2.672,0;2.6537,-2.1771,0;-.0561,1.0176,0;.4302,1.4084,0;1.8027,1.4469,0;2.1053,-3.5637,0;3.2534,-4.5153,0;4.1398,-2.2716,0;5.2123,-4.7172,0;4.6201,-5.523,0;-.5,-.0009,0;.9309,3.1234,0;1.5534,-5.4323,0;6.1799,-5.5115,0;
Duplicates	DB00552_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00552_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00552_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00552_p0_t0.sdf