CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00552_p0_t1 (591)

Formula C₁₁H₁₇N₄O₄

MW 269.28

InChIKey YHUWPTRGAMNEGZ-JRVQHLQTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.66

logP -0.6399

PSA 113.22

MR 72.0122

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.48913

PM7_Total_Energy_ev -3497.98924

PM7_Electronic_Energy_ev -24010.75559

PM7_Dipole_Debye 13.92943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.511

PM7_LUMO_Energy_ev -4.153

PM7_COSMO_Area_square_ang 272.21

PM7_COSMO_Volue_cubic_ang 303.46

PM7_Electron_Affinity_ev 4.153

PM7_Ionization_Energy_ev 12.511

PM7_Energy_Gap_ev 8.358

PM7_Global_Hardness_ev 4.179

PM7_Global_Softness_ev 0.23929169657812874

PM7_Chemical_Potential_ev -8.332

PM7_Electronigativity_ev 8.332

PM7_Back_Donation_Energy_ev -1.04475

PM7_Electrophilicity_ev 8.306080880593443

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

SMILES c1nc2c(n1C3CC(C(O3)CO)O)NC[NH2+]CC2=O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1NC[NH2+]CC2=O

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/h5-6,8-9,12-13,16-17H,1-4H2/p+1/fC11H17N4O4/h12H/q+1

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/h5-6,8-9,12-13,16-17H,1-4H2/p+1/t6-,8+,9+/m0/s1

AuxInfo 1/1/N:6,5,11,7,1,8,4,9,10,2,3,15,14,12,13,19,18,16,17/F:m/rA:36cCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;s4;;;s6;s8;s6;s9;d1s2;s1s3s10;s3s7;s5s7;d4;s9s10;s8;s11;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s14;s15;s15;s18;s19;/rC:3.7428,.0008,0;2.1989,-.4923,0;2.2003,.5077,0;1.4131,-1.1217,0;.434,-.9043,0;4.6177,2.0626,0;.4318,.9084,0;5.291,2.804,0;4.7961,3.6747,0;3.7071,2.4756,0;4.2642,5.3419,0;3.15,-.8066,0;3.1582,.8139,0;1.4123,1.1345,0;;1.6395,-2.0957,0;3.8125,3.4704,0;6.7128,3.8243,0;3.9602,6.2946,0;4.2428,-.0017,0;.4357,-1.4043,0;-.0533,-1.0161,0;5.0207,1.7666,0;4.3651,1.6311,0;-.0561,1.0176,0;.4302,1.4084,0;5.6237,2.4307,0;5.254,3.8753,0;3.2183,2.5809,0;3.7878,5.1899,0;4.7405,5.4939,0;1.5227,1.6222,0;-.3907,-.3121,0;-.3918,.3106,0;7.1684,3.6182,0;3.4717,6.4012,0;

Duplicates DB00552_p0_t1;DB00552_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00552_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00552_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00552_p0_t1.sdf

Formula	C₁₁H₁₇N₄O₄
MW	269.28
InChIKey	YHUWPTRGAMNEGZ-JRVQHLQTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.66
logP	-0.6399
PSA	113.22
MR	72.0122
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.48913
PM7_Total_Energy_ev	-3497.98924
PM7_Electronic_Energy_ev	-24010.75559
PM7_Dipole_Debye	13.92943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.511
PM7_LUMO_Energy_ev	-4.153
PM7_COSMO_Area_square_ang	272.21
PM7_COSMO_Volue_cubic_ang	303.46
PM7_Electron_Affinity_ev	4.153
PM7_Ionization_Energy_ev	12.511
PM7_Energy_Gap_ev	8.358
PM7_Global_Hardness_ev	4.179
PM7_Global_Softness_ev	0.23929169657812874
PM7_Chemical_Potential_ev	-8.332
PM7_Electronigativity_ev	8.332
PM7_Back_Donation_Energy_ev	-1.04475
PM7_Electrophilicity_ev	8.306080880593443
OPENEYE_Name	3-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4,5,6,7-tetrahydroimidazo[4,5-d][1,3]diazepin-6-ium-8-one
SMILES	c1nc2c(n1C3CC(C(O3)CO)O)NC[NH2+]CC2=O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1NC[NH2+]CC2=O
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/h5-6,8-9,12-13,16-17H,1-4H2/p+1/fC11H17N4O4/h12H/q+1
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/h5-6,8-9,12-13,16-17H,1-4H2/p+1/t6-,8+,9+/m0/s1
AuxInfo	1/1/N:6,5,11,7,1,8,4,9,10,2,3,15,14,12,13,19,18,16,17/F:m/rA:36cCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;s4;;;s6;s8;s6;s9;d1s2;s1s3s10;s3s7;s5s7;d4;s9s10;s8;s11;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s14;s15;s15;s18;s19;/rC:3.7428,.0008,0;2.1989,-.4923,0;2.2003,.5077,0;1.4131,-1.1217,0;.434,-.9043,0;4.6177,2.0626,0;.4318,.9084,0;5.291,2.804,0;4.7961,3.6747,0;3.7071,2.4756,0;4.2642,5.3419,0;3.15,-.8066,0;3.1582,.8139,0;1.4123,1.1345,0;;1.6395,-2.0957,0;3.8125,3.4704,0;6.7128,3.8243,0;3.9602,6.2946,0;4.2428,-.0017,0;.4357,-1.4043,0;-.0533,-1.0161,0;5.0207,1.7666,0;4.3651,1.6311,0;-.0561,1.0176,0;.4302,1.4084,0;5.6237,2.4307,0;5.254,3.8753,0;3.2183,2.5809,0;3.7878,5.1899,0;4.7405,5.4939,0;1.5227,1.6222,0;-.3907,-.3121,0;-.3918,.3106,0;7.1684,3.6182,0;3.4717,6.4012,0;
Duplicates	DB00552_p0_t1;DB00552_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00552_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00552_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00552_p0_t1.sdf