CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12750_s0_p0_t1 (10540)

Formula C₇H₁₆N₅O₄

MW 234.23

InChIKey KCWZGJVSDFYRIX-XJNCMEKPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP -0.7395

PSA 147.67

MR 58.3122

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.33547

PM7_Total_Energy_ev -3177.67898

PM7_Electronic_Energy_ev -19479.70306

PM7_Dipole_Debye 4.16109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.533

PM7_LUMO_Energy_ev -4.178

PM7_COSMO_Area_square_ang 251.33

PM7_COSMO_Volue_cubic_ang 267.38

PM7_Electron_Affinity_ev 4.178

PM7_Ionization_Energy_ev 13.533

PM7_Energy_Gap_ev 9.355

PM7_Global_Hardness_ev 4.6775

PM7_Global_Softness_ev 0.21378941742383753

PM7_Chemical_Potential_ev -8.8555

PM7_Electronigativity_ev 8.8555

PM7_Back_Donation_Energy_ev -1.169375

PM7_Electrophilicity_ev 8.382670256547302

OPENEYE_Name [(1~{S})-1-methoxycarbonyl-4-[(~{N}-nitrocarbamimidoyl)amino]butyl]ammonium

SMILES C(=O)(C(CCCNC(=N)NN(=O)=O)[NH3+])OC

Canonical_SMILES COC(=O)[C@H](CCCNC(=N)NN(=O)=O)[NH3+]

InChI 1/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/p+1/fC7H16N5O4/h8-11H/q+1

InChI_3D 1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/p+1/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,12,8,9,10,11,13,14,15,16/E:(14,15)/F:m/E:m/CRV:12.5/rA:32cCCCCCCCNNNNN+OOOOHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;w2;s2s6;s2;s10;s7;d1;d11;d11;s1s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;2.9641,-3.866,0;0,1.7321,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;2.9641,-2.866,0;3.8301,-4.366,0;3.8301,-5.366,0;-1.366,-.366,0;1,0,0;4.6962,-5.866,0;2.9641,-5.866,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;2.0981,-4.866,0;3.3971,-2.616,0;4.2631,-4.116,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB12750_s0_p0_t1;DB12750_s0_p7_t0;DB12750_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12750_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12750_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12750_s0_p0_t1.sdf

Formula	C₇H₁₆N₅O₄
MW	234.23
InChIKey	KCWZGJVSDFYRIX-XJNCMEKPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	-0.7395
PSA	147.67
MR	58.3122
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.33547
PM7_Total_Energy_ev	-3177.67898
PM7_Electronic_Energy_ev	-19479.70306
PM7_Dipole_Debye	4.16109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.533
PM7_LUMO_Energy_ev	-4.178
PM7_COSMO_Area_square_ang	251.33
PM7_COSMO_Volue_cubic_ang	267.38
PM7_Electron_Affinity_ev	4.178
PM7_Ionization_Energy_ev	13.533
PM7_Energy_Gap_ev	9.355
PM7_Global_Hardness_ev	4.6775
PM7_Global_Softness_ev	0.21378941742383753
PM7_Chemical_Potential_ev	-8.8555
PM7_Electronigativity_ev	8.8555
PM7_Back_Donation_Energy_ev	-1.169375
PM7_Electrophilicity_ev	8.382670256547302
OPENEYE_Name	[(1~{S})-1-methoxycarbonyl-4-[(~{N}-nitrocarbamimidoyl)amino]butyl]ammonium
SMILES	C(=O)(C(CCCNC(=N)NN(=O)=O)[NH3+])OC
Canonical_SMILES	COC(=O)[C@H](CCCNC(=N)NN(=O)=O)[NH3+]
InChI	1/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/p+1/fC7H16N5O4/h8-11H/q+1
InChI_3D	1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/p+1/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,12,8,9,10,11,13,14,15,16/E:(14,15)/F:m/E:m/CRV:12.5/rA:32cCCCCCCCNNNNN+OOOOHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;w2;s2s6;s2;s10;s7;d1;d11;d11;s1s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;2.9641,-3.866,0;0,1.7321,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.0981,-4.366,0;2.9641,-2.866,0;3.8301,-4.366,0;3.8301,-5.366,0;-1.366,-.366,0;1,0,0;4.6962,-5.866,0;2.9641,-5.866,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;2.0981,-4.866,0;3.3971,-2.616,0;4.2631,-4.116,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB12750_s0_p0_t1;DB12750_s0_p7_t0;DB12750_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12750_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12750_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12750_s0_p0_t1.sdf