CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101904_p7 (2048)

Formula C₁₄H₂₈N₅O₄

MW 330.41

InChIKey PVXLVPHXTBKZSU-KEAUVBRBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.66

logP -1.3103

PSA 144.04

MR 85.3839

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.51619

PM7_Total_Energy_ev -4206.22077

PM7_Electronic_Energy_ev -35295.47249

PM7_Dipole_Debye 6.76599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.768

PM7_LUMO_Energy_ev -3.077

PM7_COSMO_Area_square_ang 328.89

PM7_COSMO_Volue_cubic_ang 414.11

PM7_Electron_Affinity_ev 3.077

PM7_Ionization_Energy_ev 12.768

PM7_Energy_Gap_ev 9.691

PM7_Global_Hardness_ev 4.8455

PM7_Global_Softness_ev 0.20637705087194305

PM7_Chemical_Potential_ev -7.9225

PM7_Electronigativity_ev 7.9225

PM7_Back_Donation_Energy_ev -1.211375

PM7_Electrophilicity_ev 6.476731632442473

OPENEYE_Name [(1~{S})-3-methyl-1-[[(1~{S})-1-methyl-2-[[2-[[2-(methylamino)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]butyl]ammonium

SMILES C(=O)(CNC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)[NH3+])NC

Canonical_SMILES CNC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH3+])C

InChI 1/C14H27N5O4/c1-8(2)5-10(15)14(23)19-9(3)13(22)18-7-12(21)17-6-11(20)16-4/h8-10H,5-7,15H2,1-4H3,(H,16,20)(H,17,21)(H,18,22)(H,19,23)/p+1/fC14H28N5O4/h15-19H/q+1

InChI_3D 1S/C14H27N5O4/c1-8(2)5-10(15)14(23)19-9(3)13(22)18-7-12(21)17-6-11(20)16-4/h8-10H,5-7,15H2,1-4H3,(H,16,20)(H,17,21)(H,18,22)(H,19,23)/p+1/t9-,10-/m0/s1

AuxInfo 1/1/N:6,7,5,8,11,9,10,14,12,13,1,2,3,4,15,16,17,18,19,20,21,22,23/E:(1,2)/F:m/E:m/rA:51cCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;;s3s5;s4s11;s6s7s11;s13;s1s8;s2s9;s3s10;s4s12;d1;d2;d3;d4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s15;/rC:;-.5,-2.5981,0;-2.5,-4.3301,0;-4.7321,-5.1962,0;-3.5,-6.0622,0;-7.4641,-5.9282,0;-7.0981,-7.2942,0;0,1.7321,0;-.5,-.866,0;-1,-3.4641,0;-6.0981,-5.5622,0;-3,-5.1962,0;-5.5981,-4.6962,0;-6.5981,-6.4282,0;-5.0981,-3.8301,0;-.5,.866,0;-1,-1.7321,0;-1.5,-4.3301,0;-3.866,-4.6962,0;1,0,0;.5,-2.5981,0;-3,-3.4641,0;-4.7321,-6.1962,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-7.7141,-6.3612,0;-7.2141,-5.4952,0;-7.8971,-5.6782,0;-6.6651,-7.5442,0;-7.5311,-7.0442,0;-7.3481,-7.7272,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-3.2141,0;-.567,-3.7141,0;-6.5311,-5.3122,0;-5.6651,-5.8122,0;-2.567,-5.4462,0;-6.0311,-4.4462,0;-6.1651,-6.6782,0;-5.5311,-3.5801,0;-4.6651,-4.0801,0;-1,.866,0;-1.5,-1.7321,0;-1.25,-4.7631,0;-3.866,-4.1962,0;-4.8481,-3.3971,0;

Duplicates CHEMBL101904_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101904_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101904_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101904_p7.sdf

Formula	C₁₄H₂₈N₅O₄
MW	330.41
InChIKey	PVXLVPHXTBKZSU-KEAUVBRBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.66
logP	-1.3103
PSA	144.04
MR	85.3839
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.51619
PM7_Total_Energy_ev	-4206.22077
PM7_Electronic_Energy_ev	-35295.47249
PM7_Dipole_Debye	6.76599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.768
PM7_LUMO_Energy_ev	-3.077
PM7_COSMO_Area_square_ang	328.89
PM7_COSMO_Volue_cubic_ang	414.11
PM7_Electron_Affinity_ev	3.077
PM7_Ionization_Energy_ev	12.768
PM7_Energy_Gap_ev	9.691
PM7_Global_Hardness_ev	4.8455
PM7_Global_Softness_ev	0.20637705087194305
PM7_Chemical_Potential_ev	-7.9225
PM7_Electronigativity_ev	7.9225
PM7_Back_Donation_Energy_ev	-1.211375
PM7_Electrophilicity_ev	6.476731632442473
OPENEYE_Name	[(1~{S})-3-methyl-1-[[(1~{S})-1-methyl-2-[[2-[[2-(methylamino)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]butyl]ammonium
SMILES	C(=O)(CNC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)[NH3+])NC
Canonical_SMILES	CNC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH3+])C
InChI	1/C14H27N5O4/c1-8(2)5-10(15)14(23)19-9(3)13(22)18-7-12(21)17-6-11(20)16-4/h8-10H,5-7,15H2,1-4H3,(H,16,20)(H,17,21)(H,18,22)(H,19,23)/p+1/fC14H28N5O4/h15-19H/q+1
InChI_3D	1S/C14H27N5O4/c1-8(2)5-10(15)14(23)19-9(3)13(22)18-7-12(21)17-6-11(20)16-4/h8-10H,5-7,15H2,1-4H3,(H,16,20)(H,17,21)(H,18,22)(H,19,23)/p+1/t9-,10-/m0/s1
AuxInfo	1/1/N:6,7,5,8,11,9,10,14,12,13,1,2,3,4,15,16,17,18,19,20,21,22,23/E:(1,2)/F:m/E:m/rA:51cCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;;s3s5;s4s11;s6s7s11;s13;s1s8;s2s9;s3s10;s4s12;d1;d2;d3;d4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s15;/rC:;-.5,-2.5981,0;-2.5,-4.3301,0;-4.7321,-5.1962,0;-3.5,-6.0622,0;-7.4641,-5.9282,0;-7.0981,-7.2942,0;0,1.7321,0;-.5,-.866,0;-1,-3.4641,0;-6.0981,-5.5622,0;-3,-5.1962,0;-5.5981,-4.6962,0;-6.5981,-6.4282,0;-5.0981,-3.8301,0;-.5,.866,0;-1,-1.7321,0;-1.5,-4.3301,0;-3.866,-4.6962,0;1,0,0;.5,-2.5981,0;-3,-3.4641,0;-4.7321,-6.1962,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-7.7141,-6.3612,0;-7.2141,-5.4952,0;-7.8971,-5.6782,0;-6.6651,-7.5442,0;-7.5311,-7.0442,0;-7.3481,-7.7272,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-3.2141,0;-.567,-3.7141,0;-6.5311,-5.3122,0;-5.6651,-5.8122,0;-2.567,-5.4462,0;-6.0311,-4.4462,0;-6.1651,-6.6782,0;-5.5311,-3.5801,0;-4.6651,-4.0801,0;-1,.866,0;-1.5,-1.7321,0;-1.25,-4.7631,0;-3.866,-4.1962,0;-4.8481,-3.3971,0;
Duplicates	CHEMBL101904_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101904_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101904_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101904_p7.sdf