CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00380_p7 (372)

Formula C₁₁H₁₇N₄O₄

MW 269.28

InChIKey BMKDZUISNHGIBY-MEWUWHABNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.26

logP -1.9607

PSA 100.02

MR 79.5811

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.19549

PM7_Total_Energy_ev -3499.87314

PM7_Electronic_Energy_ev -23026.92301

PM7_Dipole_Debye 8.64967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.361

PM7_LUMO_Energy_ev -5.163

PM7_COSMO_Area_square_ang 283.83

PM7_COSMO_Volue_cubic_ang 312.19

PM7_Electron_Affinity_ev 5.163

PM7_Ionization_Energy_ev 13.361

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -9.262

PM7_Electronigativity_ev 9.262

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 10.464094169309588

OPENEYE_Name 4-[(2~{S})-2-(3,5-dioxopiperazin-1-ium-1-yl)propyl]piperazine-2,6-dione

SMILES C1(=O)CN(CC(=O)N1)CC(C)[NH+]2CC(=O)NC(=O)C2

Canonical_SMILES O=C1NC(=O)CN(C1)C[C@@H]([NH+]1CC(=O)NC(=O)C1)C

InChI 1/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/p+1/fC11H17N4O4/h12-13,15H/q+1

InChI_3D 1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/p+1/t7-/m0/s1

AuxInfo 1/1/N:9,10,5,6,7,8,11,1,2,3,4,12,13,14,15,16,17,18,19/E:(3,4)(5,6)(8,9)(10,11)(16,17)(18,19)/F:m/E:m/rA:36cCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;s9s10;s1s2;s3s4;s5s6s10;s7s8s11;d1;d2;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s15;/rC:;1.7348,0,0;3.2154,5.1505,0;4.3331,3.8237,0;0,1.0051,0;1.7348,1.0051,0;2.4467,4.503,0;3.5644,3.1762,0;-.1326,3.5126,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;4.1548,4.8077,0;.8674,1.5126,0;2.6174,3.5126,0;-.8653,-.5012,0;2.6001,-.5012,0;3.0412,6.1352,0;5.2739,3.4848,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.1967,4.936,0;1.9765,4.3328,0;3.3169,2.7417,0;3.9486,2.8563,0;-.1326,4.0126,0;-.6326,3.5126,0;-.1326,3.0126,0;1.3674,2.5126,0;.3674,2.5126,0;.8674,4.0126,0;.8674,-.9976,0;4.5372,5.1298,0;2.5325,3.0199,0;

Duplicates DB00380_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00380_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00380_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00380_p7.sdf

Formula	C₁₁H₁₇N₄O₄
MW	269.28
InChIKey	BMKDZUISNHGIBY-MEWUWHABNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.26
logP	-1.9607
PSA	100.02
MR	79.5811
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.19549
PM7_Total_Energy_ev	-3499.87314
PM7_Electronic_Energy_ev	-23026.92301
PM7_Dipole_Debye	8.64967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.361
PM7_LUMO_Energy_ev	-5.163
PM7_COSMO_Area_square_ang	283.83
PM7_COSMO_Volue_cubic_ang	312.19
PM7_Electron_Affinity_ev	5.163
PM7_Ionization_Energy_ev	13.361
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-9.262
PM7_Electronigativity_ev	9.262
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	10.464094169309588
OPENEYE_Name	4-[(2~{S})-2-(3,5-dioxopiperazin-1-ium-1-yl)propyl]piperazine-2,6-dione
SMILES	C1(=O)CN(CC(=O)N1)CC(C)[NH+]2CC(=O)NC(=O)C2
Canonical_SMILES	O=C1NC(=O)CN(C1)C[C@@H]([NH+]1CC(=O)NC(=O)C1)C
InChI	1/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/p+1/fC11H17N4O4/h12-13,15H/q+1
InChI_3D	1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/p+1/t7-/m0/s1
AuxInfo	1/1/N:9,10,5,6,7,8,11,1,2,3,4,12,13,14,15,16,17,18,19/E:(3,4)(5,6)(8,9)(10,11)(16,17)(18,19)/F:m/E:m/rA:36cCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;s9s10;s1s2;s3s4;s5s6s10;s7s8s11;d1;d2;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s15;/rC:;1.7348,0,0;3.2154,5.1505,0;4.3331,3.8237,0;0,1.0051,0;1.7348,1.0051,0;2.4467,4.503,0;3.5644,3.1762,0;-.1326,3.5126,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;4.1548,4.8077,0;.8674,1.5126,0;2.6174,3.5126,0;-.8653,-.5012,0;2.6001,-.5012,0;3.0412,6.1352,0;5.2739,3.4848,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.1967,4.936,0;1.9765,4.3328,0;3.3169,2.7417,0;3.9486,2.8563,0;-.1326,4.0126,0;-.6326,3.5126,0;-.1326,3.0126,0;1.3674,2.5126,0;.3674,2.5126,0;.8674,4.0126,0;.8674,-.9976,0;4.5372,5.1298,0;2.5325,3.0199,0;
Duplicates	DB00380_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00380_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00380_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00380_p7.sdf