CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11296_p0_t0 (9104)

Formula C₁₄H₂₄N₆O₄

MW 340.38

InChIKey MVORZMQFXBLMHM-DZKZNKNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -5.02

logP 0.2765

PSA 176.22

MR 84.8137

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.119

PM7_Total_Energy_ev -4342.8713

PM7_Electronic_Energy_ev -33442.63824

PM7_Dipole_Debye 6.4743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.572

PM7_LUMO_Energy_ev 0.347

PM7_COSMO_Area_square_ang 367.21

PM7_COSMO_Volue_cubic_ang 409.35

PM7_Electron_Affinity_ev -0.347

PM7_Ionization_Energy_ev 9.572

PM7_Energy_Gap_ev 9.919

PM7_Global_Hardness_ev 4.9595

PM7_Global_Softness_ev 0.20163322915616494

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -1.239875

PM7_Electrophilicity_ev 2.1448892277447325

OPENEYE_Name (2~{S})-6-amino-2-[[(2~{S})-2-[(2-aminoacetyl)amino]-3-(1~{H}-imidazol-4-yl)propanoyl]amino]hexanoic acid

SMILES c1c(nc[nH]1)CC(C(=O)NC(C(=O)O)CCCCN)NC(=O)CN

Canonical_SMILES NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1nc[nH]c1)NC(=O)CN

InChI 1/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/f/h17,19-20,23H

InChI_3D 1S/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t10-,11-/m0/s1

AuxInfo 1/1/N:9,10,11,12,7,8,1,2,3,14,13,4,5,6,18,17,16,15,19,20,21,22,23,24/E:(23,24)/F:9,10,11,12,7,8,1,2,3,14,13,4,5,6,18,17,16,15,19,20,21,22,24,23/rA:48cCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s4;;s9;s9;s10;s5s7;s6s11;d2s3;s1s2;s8;s12;s4s13;s5s14;d4;d5;d6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;s17;s18;s18;s19;s20;s24;/rC:;1.6196,0,0;.3065,-.9519,0;-2.5935,-2.385,0;-.063,-3.1572,0;.0505,-5.5487,0;-.2824,-1.7601,0;-3.4018,-1.7962,0;2.0365,-4.5211,0;2.8447,-5.11,0;1.2283,-3.9322,0;3.653,-5.6988,0;-.8712,-2.5684,0;.6394,-4.7405,0;1.3079,-.9519,0;.8072,.5907,0;-4.21,-1.2073,0;4.4612,-6.2877,0;-1.6795,-1.9795,0;-.1688,-4.1516,0;-2.6994,-3.3794,0;.8511,-2.7517,0;-.9438,-5.4429,0;.4561,-6.4628,0;-.4756,.1543,0;2.0953,.1539,0;-.6865,-1.4657,0;.1218,-2.0546,0;-3.6962,-2.2003,0;-3.1073,-1.3921,0;1.7421,-4.9252,0;2.3309,-4.117,0;3.1392,-4.7058,0;2.5503,-5.5141,0;1.5227,-3.5281,0;.8241,-3.6378,0;3.9474,-5.2947,0;3.3585,-6.1029,0;-1.1656,-2.9725,0;1.0435,-5.0349,0;.8064,1.0907,0;-4.6671,-1.4101,0;-4.1571,-.7101,0;4.9183,-6.0849,0;4.4083,-6.7849,0;-1.6265,-1.4823,0;-.6259,-4.3544,0;.1616,-6.8669,0;

Duplicates DB11296_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11296_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11296_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11296_p0_t0.sdf

Formula	C₁₄H₂₄N₆O₄
MW	340.38
InChIKey	MVORZMQFXBLMHM-DZKZNKNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-5.02
logP	0.2765
PSA	176.22
MR	84.8137
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.119
PM7_Total_Energy_ev	-4342.8713
PM7_Electronic_Energy_ev	-33442.63824
PM7_Dipole_Debye	6.4743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.572
PM7_LUMO_Energy_ev	0.347
PM7_COSMO_Area_square_ang	367.21
PM7_COSMO_Volue_cubic_ang	409.35
PM7_Electron_Affinity_ev	-0.347
PM7_Ionization_Energy_ev	9.572
PM7_Energy_Gap_ev	9.919
PM7_Global_Hardness_ev	4.9595
PM7_Global_Softness_ev	0.20163322915616494
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-1.239875
PM7_Electrophilicity_ev	2.1448892277447325
OPENEYE_Name	(2~{S})-6-amino-2-[[(2~{S})-2-[(2-aminoacetyl)amino]-3-(1~{H}-imidazol-4-yl)propanoyl]amino]hexanoic acid
SMILES	c1c(nc[nH]1)CC(C(=O)NC(C(=O)O)CCCCN)NC(=O)CN
Canonical_SMILES	NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1nc[nH]c1)NC(=O)CN
InChI	1/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/f/h17,19-20,23H
InChI_3D	1S/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t10-,11-/m0/s1
AuxInfo	1/1/N:9,10,11,12,7,8,1,2,3,14,13,4,5,6,18,17,16,15,19,20,21,22,23,24/E:(23,24)/F:9,10,11,12,7,8,1,2,3,14,13,4,5,6,18,17,16,15,19,20,21,22,24,23/rA:48cCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s4;;s9;s9;s10;s5s7;s6s11;d2s3;s1s2;s8;s12;s4s13;s5s14;d4;d5;d6;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;s17;s18;s18;s19;s20;s24;/rC:;1.6196,0,0;.3065,-.9519,0;-2.5935,-2.385,0;-.063,-3.1572,0;.0505,-5.5487,0;-.2824,-1.7601,0;-3.4018,-1.7962,0;2.0365,-4.5211,0;2.8447,-5.11,0;1.2283,-3.9322,0;3.653,-5.6988,0;-.8712,-2.5684,0;.6394,-4.7405,0;1.3079,-.9519,0;.8072,.5907,0;-4.21,-1.2073,0;4.4612,-6.2877,0;-1.6795,-1.9795,0;-.1688,-4.1516,0;-2.6994,-3.3794,0;.8511,-2.7517,0;-.9438,-5.4429,0;.4561,-6.4628,0;-.4756,.1543,0;2.0953,.1539,0;-.6865,-1.4657,0;.1218,-2.0546,0;-3.6962,-2.2003,0;-3.1073,-1.3921,0;1.7421,-4.9252,0;2.3309,-4.117,0;3.1392,-4.7058,0;2.5503,-5.5141,0;1.5227,-3.5281,0;.8241,-3.6378,0;3.9474,-5.2947,0;3.3585,-6.1029,0;-1.1656,-2.9725,0;1.0435,-5.0349,0;.8064,1.0907,0;-4.6671,-1.4101,0;-4.1571,-.7101,0;4.9183,-6.0849,0;4.4083,-6.7849,0;-1.6265,-1.4823,0;-.6259,-4.3544,0;.1616,-6.8669,0;
Duplicates	DB11296_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11296_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11296_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11296_p0_t0.sdf