CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100524_p0_t1 (541)

Formula C₁₂H₂₅N₈O₅

MW 361.38

InChIKey RBDZHBNCYGVQCO-MDYHNCGRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 13

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.99

logP -0.9341

PSA 225.16

MR 89.973

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.97795

PM7_Total_Energy_ev -4769.30351

PM7_Electronic_Energy_ev -39192.70976

PM7_Dipole_Debye 13.91095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.924

PM7_LUMO_Energy_ev -4.021

PM7_COSMO_Area_square_ang 347.13

PM7_COSMO_Volue_cubic_ang 422.45

PM7_Electron_Affinity_ev 4.021

PM7_Ionization_Energy_ev 11.924

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -7.9725

PM7_Electronigativity_ev 7.9725

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 8.042611191952423

OPENEYE_Name [(3~{S})-3-[[(2~{S})-2-acetamido-5-[(~{E})-[amino(nitramido)methylene]amino]pentanoyl]amino]-4-amino-4-oxo-butyl]ammonium

SMILES C(=O)(C)NC(C(=O)NC(C(=O)N)CC[NH3+])CCCN=C(N)NN(=O)=O

Canonical_SMILES [NH3+]CC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)C)CCC/N=C(/NN(=O)=O)N

InChI 1/C12H24N8O5/c1-7(21)17-9(3-2-6-16-12(15)19-20(24)25)11(23)18-8(4-5-13)10(14)22/h8-9H,2-6,13H2,1H3,(H2,14,22)(H,17,21)(H,18,23)(H3,15,16,19)/p+1/fC12H25N8O5/h13,17-19H,14-15H2/q+1

InChI_3D 1S/C12H24N8O5/c1-7(21)17-9(3-2-6-16-12(15)19-20(24)25)11(23)18-8(4-5-13)10(14)22/h8-9H,2-6,13H2,1H3,(H2,14,22)(H,17,21)(H,18,23)(H3,15,16,19)/p+1/t8-,9-/m0/s1

AuxInfo 1/1/N:5,6,7,8,10,9,1,11,12,2,3,4,20,14,15,13,16,17,18,19,21,22,23,24,25/E:(24,25)/F:m/E:m/CRV:20.5/rA:50cCCCCCCCCCCCCNNNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;;s6;s8;s2s8;s3s7;w4s9;s2;s4;s1s12;s3s11;s4;s18;s10;d1;d2;d3;d19;d19;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;/rC:;-2,3.4641,0;.5,2.5981,0;4.3301,.232,0;-.5,-.866,0;1.7321,.7321,0;.866,1.2321,0;-1,4.4641,0;2.5981,.2321,0;-1,5.4641,0;-1,3.4641,0;0,1.7321,0;3.4641,-.2679,0;-2.5,2.5981,0;4.3301,1.232,0;-.5,.866,0;0,3.4641,0;5.1962,-.268,0;5.1962,-1.268,0;-1,6.4641,0;1,0,0;-2.5,4.3301,0;1.5,2.5981,0;6.0622,-1.768,0;4.3301,-1.7679,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.9821,1.1651,0;1.4821,.299,0;.616,.799,0;1.116,1.6651,0;-1.5,4.4641,0;-.5,4.4641,0;2.3481,-.201,0;2.8481,.6651,0;-.5,5.4641,0;-1.5,5.4641,0;-1,2.9641,0;-.433,1.9821,0;-2.25,2.1651,0;-3,2.5981,0;3.8971,1.4821,0;4.7631,1.482,0;-1,.866,0;.25,3.8971,0;5.6292,-.018,0;-.5,6.4641,0;-1.5,6.4641,0;-1,6.9641,0;

Duplicates CHEMBL100524_p0_t1;CHEMBL100524_p7_t0;CHEMBL100524_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100524_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100524_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100524_p0_t1.sdf

Formula	C₁₂H₂₅N₈O₅
MW	361.38
InChIKey	RBDZHBNCYGVQCO-MDYHNCGRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	13
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.99
logP	-0.9341
PSA	225.16
MR	89.973
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.97795
PM7_Total_Energy_ev	-4769.30351
PM7_Electronic_Energy_ev	-39192.70976
PM7_Dipole_Debye	13.91095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.924
PM7_LUMO_Energy_ev	-4.021
PM7_COSMO_Area_square_ang	347.13
PM7_COSMO_Volue_cubic_ang	422.45
PM7_Electron_Affinity_ev	4.021
PM7_Ionization_Energy_ev	11.924
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-7.9725
PM7_Electronigativity_ev	7.9725
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	8.042611191952423
OPENEYE_Name	[(3~{S})-3-[[(2~{S})-2-acetamido-5-[(~{E})-[amino(nitramido)methylene]amino]pentanoyl]amino]-4-amino-4-oxo-butyl]ammonium
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)N)CC[NH3+])CCCN=C(N)NN(=O)=O
Canonical_SMILES	[NH3+]CC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)C)CCC/N=C(/NN(=O)=O)N
InChI	1/C12H24N8O5/c1-7(21)17-9(3-2-6-16-12(15)19-20(24)25)11(23)18-8(4-5-13)10(14)22/h8-9H,2-6,13H2,1H3,(H2,14,22)(H,17,21)(H,18,23)(H3,15,16,19)/p+1/fC12H25N8O5/h13,17-19H,14-15H2/q+1
InChI_3D	1S/C12H24N8O5/c1-7(21)17-9(3-2-6-16-12(15)19-20(24)25)11(23)18-8(4-5-13)10(14)22/h8-9H,2-6,13H2,1H3,(H2,14,22)(H,17,21)(H,18,23)(H3,15,16,19)/p+1/t8-,9-/m0/s1
AuxInfo	1/1/N:5,6,7,8,10,9,1,11,12,2,3,4,20,14,15,13,16,17,18,19,21,22,23,24,25/E:(24,25)/F:m/E:m/CRV:20.5/rA:50cCCCCCCCCCCCCNNNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;;s6;s8;s2s8;s3s7;w4s9;s2;s4;s1s12;s3s11;s4;s18;s10;d1;d2;d3;d19;d19;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;/rC:;-2,3.4641,0;.5,2.5981,0;4.3301,.232,0;-.5,-.866,0;1.7321,.7321,0;.866,1.2321,0;-1,4.4641,0;2.5981,.2321,0;-1,5.4641,0;-1,3.4641,0;0,1.7321,0;3.4641,-.2679,0;-2.5,2.5981,0;4.3301,1.232,0;-.5,.866,0;0,3.4641,0;5.1962,-.268,0;5.1962,-1.268,0;-1,6.4641,0;1,0,0;-2.5,4.3301,0;1.5,2.5981,0;6.0622,-1.768,0;4.3301,-1.7679,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.9821,1.1651,0;1.4821,.299,0;.616,.799,0;1.116,1.6651,0;-1.5,4.4641,0;-.5,4.4641,0;2.3481,-.201,0;2.8481,.6651,0;-.5,5.4641,0;-1.5,5.4641,0;-1,2.9641,0;-.433,1.9821,0;-2.25,2.1651,0;-3,2.5981,0;3.8971,1.4821,0;4.7631,1.482,0;-1,.866,0;.25,3.8971,0;5.6292,-.018,0;-.5,6.4641,0;-1.5,6.4641,0;-1,6.9641,0;
Duplicates	CHEMBL100524_p0_t1;CHEMBL100524_p7_t0;CHEMBL100524_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100524_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100524_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100524_p0_t1.sdf