CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12172_p0 (9910)

Formula C₉H₁₄N₄O₃

MW 226.23

InChIKey MDJFHRLTPRPZLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 0.5846

PSA 76.11

MR 62.128

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.41424

PM7_Total_Energy_ev -2920.80572

PM7_Electronic_Energy_ev -17785.66228

PM7_Dipole_Debye 3.95622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.391

PM7_LUMO_Energy_ev -1.204

PM7_COSMO_Area_square_ang 244.38

PM7_COSMO_Volue_cubic_ang 262.58

PM7_Electron_Affinity_ev 1.204

PM7_Ionization_Energy_ev 9.391

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -5.2975

PM7_Electronigativity_ev 5.2975

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 3.427813148894589

OPENEYE_Name 4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine

SMILES c1c(n(cn1)CCN2CCOCC2)N(=O)=O

Canonical_SMILES O=N(=O)c1cncn1CCN1CCOCC1

InChI 1/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2

InChI_3D 1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2

AuxInfo 1/0/N:9,8,4,5,6,7,1,2,3,10,12,11,13,14,15,16/E:(3,4)(5,6)(14,15)/CRV:13.5/rA:30nCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;d1;;;s4;s5;;s8;s1d2;s2s3s8;s4s5s9;s3;d13;d13;s6s7;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:.3644,-5.0393,0;1.679,-4.0894,0;.0594,-4.087,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-2.4975,0;.8675,-1.4975,0;1.3658,-5.0409,0;.8675,-3.4975,0;.8675,-.4975,0;-.8913,-3.7769,0;-1.6352,-4.4451,0;-1.0981,-2.7985,0;.8675,1.5129,0;.0694,-5.443,0;2.155,-3.9363,0;-.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;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;

Duplicates DB12172_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12172_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12172_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12172_p0.sdf

Formula	C₉H₁₄N₄O₃
MW	226.23
InChIKey	MDJFHRLTPRPZLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	0.5846
PSA	76.11
MR	62.128
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.41424
PM7_Total_Energy_ev	-2920.80572
PM7_Electronic_Energy_ev	-17785.66228
PM7_Dipole_Debye	3.95622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.391
PM7_LUMO_Energy_ev	-1.204
PM7_COSMO_Area_square_ang	244.38
PM7_COSMO_Volue_cubic_ang	262.58
PM7_Electron_Affinity_ev	1.204
PM7_Ionization_Energy_ev	9.391
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-5.2975
PM7_Electronigativity_ev	5.2975
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	3.427813148894589
OPENEYE_Name	4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine
SMILES	c1c(n(cn1)CCN2CCOCC2)N(=O)=O
Canonical_SMILES	O=N(=O)c1cncn1CCN1CCOCC1
InChI	1/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2
InChI_3D	1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2
AuxInfo	1/0/N:9,8,4,5,6,7,1,2,3,10,12,11,13,14,15,16/E:(3,4)(5,6)(14,15)/CRV:13.5/rA:30nCCCCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;d1;;;s4;s5;;s8;s1d2;s2s3s8;s4s5s9;s3;d13;d13;s6s7;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:.3644,-5.0393,0;1.679,-4.0894,0;.0594,-4.087,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-2.4975,0;.8675,-1.4975,0;1.3658,-5.0409,0;.8675,-3.4975,0;.8675,-.4975,0;-.8913,-3.7769,0;-1.6352,-4.4451,0;-1.0981,-2.7985,0;.8675,1.5129,0;.0694,-5.443,0;2.155,-3.9363,0;-.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;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;
Duplicates	DB12172_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12172_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12172_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12172_p0.sdf