CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12172_p7 (9911)

Formula C₉H₁₅N₄O₃

MW 227.24

InChIKey MDJFHRLTPRPZLY-BXNVEECVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP 0.7988

PSA 77.31

MR 63.0907

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.32361

PM7_Total_Energy_ev -2927.75199

PM7_Electronic_Energy_ev -18826.61017

PM7_Dipole_Debye 7.76719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.869

PM7_LUMO_Energy_ev -4.617

PM7_COSMO_Area_square_ang 236.72

PM7_COSMO_Volue_cubic_ang 263.91

PM7_Electron_Affinity_ev 4.617

PM7_Ionization_Energy_ev 13.869

PM7_Energy_Gap_ev 9.252

PM7_Global_Hardness_ev 4.626

PM7_Global_Softness_ev 0.21616947686986598

PM7_Chemical_Potential_ev -9.243

PM7_Electronigativity_ev 9.243

PM7_Back_Donation_Energy_ev -1.1565

PM7_Electrophilicity_ev 9.234008754863813

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

SMILES c1c(n(cn1)CC[NH+]2CCOCC2)N(=O)=O

Canonical_SMILES O=N(=O)c1cncn1CC[NH+]1CCOCC1

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/p+1/fC9H15N4O3/h11H/q+1

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/p+1

AuxInfo 1/1/N:9,8,4,5,6,7,1,2,3,10,12,11,13,14,15,16/E:(3,4)(5,6)(14,15)/F:m/E:m/CRV:13.5/rA:31nCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHH/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;s12;/rC:3.8794,-4.8776,0;4.2774,-3.3053,0;3.0341,-4.3433,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.6331,-2.6058,0;1.9911,-1.8392,0;4.6481,-4.2358,0;3.2752,-3.3725,0;.8675,-.4975,0;2.1061,-4.7159,0;1.9649,-5.7059,0;1.3194,-4.0986,0;.8675,1.5129,0;3.9124,-5.3765,0;4.544,-2.8823,0;-.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;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;

Duplicates DB12172_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12172_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12172_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12172_p7.sdf

Formula	C₉H₁₅N₄O₃
MW	227.24
InChIKey	MDJFHRLTPRPZLY-BXNVEECVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	0.7988
PSA	77.31
MR	63.0907
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.32361
PM7_Total_Energy_ev	-2927.75199
PM7_Electronic_Energy_ev	-18826.61017
PM7_Dipole_Debye	7.76719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.869
PM7_LUMO_Energy_ev	-4.617
PM7_COSMO_Area_square_ang	236.72
PM7_COSMO_Volue_cubic_ang	263.91
PM7_Electron_Affinity_ev	4.617
PM7_Ionization_Energy_ev	13.869
PM7_Energy_Gap_ev	9.252
PM7_Global_Hardness_ev	4.626
PM7_Global_Softness_ev	0.21616947686986598
PM7_Chemical_Potential_ev	-9.243
PM7_Electronigativity_ev	9.243
PM7_Back_Donation_Energy_ev	-1.1565
PM7_Electrophilicity_ev	9.234008754863813
OPENEYE_Name	4-[2-(5-nitroimidazol-1-yl)ethyl]morpholin-4-ium
SMILES	c1c(n(cn1)CC[NH+]2CCOCC2)N(=O)=O
Canonical_SMILES	O=N(=O)c1cncn1CC[NH+]1CCOCC1
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/p+1/fC9H15N4O3/h11H/q+1
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/p+1
AuxInfo	1/1/N:9,8,4,5,6,7,1,2,3,10,12,11,13,14,15,16/E:(3,4)(5,6)(14,15)/F:m/E:m/CRV:13.5/rA:31nCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHH/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;s12;/rC:3.8794,-4.8776,0;4.2774,-3.3053,0;3.0341,-4.3433,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.6331,-2.6058,0;1.9911,-1.8392,0;4.6481,-4.2358,0;3.2752,-3.3725,0;.8675,-.4975,0;2.1061,-4.7159,0;1.9649,-5.7059,0;1.3194,-4.0986,0;.8675,1.5129,0;3.9124,-5.3765,0;4.544,-2.8823,0;-.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;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;
Duplicates	DB12172_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12172_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12172_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12172_p7.sdf