CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15098_s0_p0_t0 (12235)

Formula C₁₁H₁₈N₄O₄

MW 270.29

InChIKey GAZGHCHCYRSPIV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.49

logP 0.3595

PSA 103.08

MR 72.445

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.21295

PM7_Total_Energy_ev -3515.8184

PM7_Electronic_Energy_ev -23874.503

PM7_Dipole_Debye 4.90923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 282.35

PM7_COSMO_Volue_cubic_ang 319.04

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -5.318

PM7_Electronigativity_ev 5.318

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 3.367602286258633

OPENEYE_Name (2~{S})-1-(2-methyl-5-nitro-imidazol-1-ium-3-id-1-yl)-3-morpholino-propan-2-ol

SMILES c1c([n+](c([n-]1)C)CC(CN2CCOCC2)O)[N+](=O)[O-]

Canonical_SMILES O[C@H](Cn1c(C)[nH]cc1[N](=O)O)CN1CCOCC1

InChI 1/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3

InChI_3D 1S/C11H20N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,12,16H,2-5,7-8H2,1H3,(H,17,18)/t10-/m0/s1

AuxInfo 1/1/N:8,4,5,6,7,1,10,9,3,11,2,12,14,13,15,19,16,17,18/E:(2,3)(4,5)(17,18)/CRV:15.5/rA:37cCCCCCCCCCCCN-N+NN+O-OOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;s3;;;s9s10;s1s3;s2d3s9;s4s5s10;s2;s15;d15;s6s7;s11;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s19;/rC:1.3706,-6.0393,0;1.6756,-5.087,0;.056,-5.0894,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.8959,-4.7831,0;.8675,-3.4975,0;.8675,-1.4975,0;.8675,-2.4975,0;.3692,-6.0409,0;.8675,-4.4975,0;.8675,-.4975,0;2.6263,-4.7769,0;3.3702,-5.4451,0;2.8331,-3.7985,0;.8675,1.5129,0;-.1325,-2.4975,0;1.6656,-6.443,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.7428,-4.3072,0;-1.0491,-5.2591,0;-1.3719,-4.63,0;.3675,-3.4975,0;1.3675,-3.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;-.3825,-2.9305,0;

Duplicates DB15098_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15098_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15098_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15098_s0_p0_t0.sdf

Formula	C₁₁H₁₈N₄O₄
MW	270.29
InChIKey	GAZGHCHCYRSPIV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.49
logP	0.3595
PSA	103.08
MR	72.445
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.21295
PM7_Total_Energy_ev	-3515.8184
PM7_Electronic_Energy_ev	-23874.503
PM7_Dipole_Debye	4.90923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	282.35
PM7_COSMO_Volue_cubic_ang	319.04
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-5.318
PM7_Electronigativity_ev	5.318
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	3.367602286258633
OPENEYE_Name	(2~{S})-1-(2-methyl-5-nitro-imidazol-1-ium-3-id-1-yl)-3-morpholino-propan-2-ol
SMILES	c1c([n+](c([n-]1)C)CC(CN2CCOCC2)O)[N+](=O)[O-]
Canonical_SMILES	O[C@H](Cn1c(C)[nH]cc1[N](=O)O)CN1CCOCC1
InChI	1/C11H18N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,16H,2-5,7-8H2,1H3
InChI_3D	1S/C11H20N4O4/c1-9-12-6-11(15(17)18)14(9)8-10(16)7-13-2-4-19-5-3-13/h6,10,12,16H,2-5,7-8H2,1H3,(H,17,18)/t10-/m0/s1
AuxInfo	1/1/N:8,4,5,6,7,1,10,9,3,11,2,12,14,13,15,19,16,17,18/E:(2,3)(4,5)(17,18)/CRV:15.5/rA:37cCCCCCCCCCCCN-N+NN+O-OOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;s3;;;s9s10;s1s3;s2d3s9;s4s5s10;s2;s15;d15;s6s7;s11;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s19;/rC:1.3706,-6.0393,0;1.6756,-5.087,0;.056,-5.0894,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.8959,-4.7831,0;.8675,-3.4975,0;.8675,-1.4975,0;.8675,-2.4975,0;.3692,-6.0409,0;.8675,-4.4975,0;.8675,-.4975,0;2.6263,-4.7769,0;3.3702,-5.4451,0;2.8331,-3.7985,0;.8675,1.5129,0;-.1325,-2.4975,0;1.6656,-6.443,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.7428,-4.3072,0;-1.0491,-5.2591,0;-1.3719,-4.63,0;.3675,-3.4975,0;1.3675,-3.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;-.3825,-2.9305,0;
Duplicates	DB15098_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15098_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15098_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15098_s0_p0_t0.sdf