CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01821_s0_p0_t0 (2051)

Formula C₁₀H₂₂N₈O₄

MW 318.34

InChIKey KUZKVXUOMSVPOA-FFCJCHEZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 12

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -4.05

logP 0.5064

PSA 221.8

MR 77.2265

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.60972

PM7_Total_Energy_ev -4192.83684

PM7_Electronic_Energy_ev -28801.3093

PM7_Dipole_Debye 9.20509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.784

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 351.97

PM7_COSMO_Volue_cubic_ang 379.15

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 9.784

PM7_Energy_Gap_ev 9.307

PM7_Global_Hardness_ev 4.6535

PM7_Global_Softness_ev 0.21489201676157732

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -1.163375

PM7_Electrophilicity_ev 2.8281970828408727

OPENEYE_Name (2~{S})-2-amino-~{N}-[(1~{S})-3-amino-1-carbamoyl-propyl]-5-[(~{N}-nitrocarbamimidoyl)amino]pentanamide

SMILES C(=O)(C(CCN)NC(=O)C(CCCNC(=N)N[N+](=O)[O-])N)N

Canonical_SMILES NCC[C@@H](C(=O)N)NC(=O)[C@H](CCCNC(=N)N[N](=O)O)N

InChI 1/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/f/h14-17H,13H2

InChI_3D 1S/C10H23N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H,21,22)(H3,14,15,17)/t6-,7-/m0/s1

AuxInfo 1/1/N:4,5,6,8,7,10,9,1,2,3,13,14,12,11,16,15,17,18,20,21,19,22/E:(21,22)/F:m/E:m/CRV:18.5/rA:44cCCCCCCCCCCNNNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s1s6;s2s5;w3;s1;s8;s10;s2s9;s3s7;s3;s17;s18;d1;d2;d18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;.366,-2.366,0;5.5622,-4.366,0;2.9641,-3.866,0;2.0981,-3.366,0;-1,-1.7321,0;3.8301,-4.366,0;-1.866,-1.2321,0;-.5,-.866,0;1.2321,-2.866,0;5.5622,-3.366,0;-.5,.866,0;-2.7321,-.7321,0;.7321,-3.7321,0;.366,-1.366,0;4.6962,-4.866,0;6.4282,-4.866,0;7.2942,-4.366,0;8.1603,-4.866,0;1,0,0;-.5,-2.866,0;7.2942,-3.366,0;2.7141,-4.299,0;3.2141,-3.433,0;2.3481,-2.933,0;1.8481,-3.799,0;-1.25,-2.1651,0;-.567,-1.9821,0;3.5801,-4.799,0;4.0801,-3.933,0;-2.116,-1.6651,0;-1.616,-.799,0;-.933,-.616,0;1.4821,-2.433,0;5.9952,-3.116,0;-.25,1.299,0;-1,.866,0;-3.1651,-.9821,0;-2.7321,-.2321,0;.2321,-3.7321,0;.9821,-4.1651,0;.799,-1.116,0;4.6962,-5.366,0;6.4282,-5.366,0;

Duplicates DB01821_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01821_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01821_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01821_s0_p0_t0.sdf

Formula	C₁₀H₂₂N₈O₄
MW	318.34
InChIKey	KUZKVXUOMSVPOA-FFCJCHEZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	12
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-4.05
logP	0.5064
PSA	221.8
MR	77.2265
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.60972
PM7_Total_Energy_ev	-4192.83684
PM7_Electronic_Energy_ev	-28801.3093
PM7_Dipole_Debye	9.20509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.784
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	351.97
PM7_COSMO_Volue_cubic_ang	379.15
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	9.784
PM7_Energy_Gap_ev	9.307
PM7_Global_Hardness_ev	4.6535
PM7_Global_Softness_ev	0.21489201676157732
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-1.163375
PM7_Electrophilicity_ev	2.8281970828408727
OPENEYE_Name	(2~{S})-2-amino-~{N}-[(1~{S})-3-amino-1-carbamoyl-propyl]-5-[(~{N}-nitrocarbamimidoyl)amino]pentanamide
SMILES	C(=O)(C(CCN)NC(=O)C(CCCNC(=N)N[N+](=O)[O-])N)N
Canonical_SMILES	NCC[C@@H](C(=O)N)NC(=O)[C@H](CCCNC(=N)N[N](=O)O)N
InChI	1/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/f/h14-17H,13H2
InChI_3D	1S/C10H23N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H,21,22)(H3,14,15,17)/t6-,7-/m0/s1
AuxInfo	1/1/N:4,5,6,8,7,10,9,1,2,3,13,14,12,11,16,15,17,18,20,21,19,22/E:(21,22)/F:m/E:m/CRV:18.5/rA:44cCCCCCCCCCCNNNNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s1s6;s2s5;w3;s1;s8;s10;s2s9;s3s7;s3;s17;s18;d1;d2;d18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;.366,-2.366,0;5.5622,-4.366,0;2.9641,-3.866,0;2.0981,-3.366,0;-1,-1.7321,0;3.8301,-4.366,0;-1.866,-1.2321,0;-.5,-.866,0;1.2321,-2.866,0;5.5622,-3.366,0;-.5,.866,0;-2.7321,-.7321,0;.7321,-3.7321,0;.366,-1.366,0;4.6962,-4.866,0;6.4282,-4.866,0;7.2942,-4.366,0;8.1603,-4.866,0;1,0,0;-.5,-2.866,0;7.2942,-3.366,0;2.7141,-4.299,0;3.2141,-3.433,0;2.3481,-2.933,0;1.8481,-3.799,0;-1.25,-2.1651,0;-.567,-1.9821,0;3.5801,-4.799,0;4.0801,-3.933,0;-2.116,-1.6651,0;-1.616,-.799,0;-.933,-.616,0;1.4821,-2.433,0;5.9952,-3.116,0;-.25,1.299,0;-1,.866,0;-3.1651,-.9821,0;-2.7321,-.2321,0;.2321,-3.7321,0;.9821,-4.1651,0;.799,-1.116,0;4.6962,-5.366,0;6.4282,-5.366,0;
Duplicates	DB01821_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01821_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01821_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01821_s0_p0_t0.sdf