CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108554_p0_t1 (9163)

Formula C₁₅H₂₄N₅O₇

MW 386.38

InChIKey CAMAZDPFXLDBQL-WMUKNGBTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.81

logP -0.3944

PSA 168.88

MR 101.801

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.82502

PM7_Total_Energy_ev -5151.51534

PM7_Electronic_Energy_ev -41674.30038

PM7_Dipole_Debye 19.96536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.768

PM7_LUMO_Energy_ev -4.449

PM7_COSMO_Area_square_ang 380.75

PM7_COSMO_Volue_cubic_ang 455.09

PM7_Electron_Affinity_ev 4.449

PM7_Ionization_Energy_ev 11.768

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -8.1085

PM7_Electronigativity_ev 8.1085

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 8.983163307828939

OPENEYE_Name 2-[[5-[bis(2-hydroxyethyl)amino]-2,4-dinitro-benzoyl]amino]ethyl-dimethyl-ammonium

SMILES c1c(c(cc(c1N(CCO)CCO)N(=O)=O)N(=O)=O)C(=O)NCC[NH+](C)C

Canonical_SMILES OCCN(c1cc(C(=O)NCC[NH+](C)C)c(cc1N(=O)=O)N(=O)=O)CCO

InChI 1/C15H23N5O7/c1-17(2)4-3-16-15(23)11-9-13(18(5-7-21)6-8-22)14(20(26)27)10-12(11)19(24)25/h9-10,21-22H,3-8H2,1-2H3,(H,16,23)/p+1/fC15H24N5O7/h16-17H/q+1

InChI_3D 1S/C15H23N5O7/c1-17(2)4-3-16-15(23)11-9-13(18(5-7-21)6-8-22)14(20(26)27)10-12(11)19(24)25/h9-10,21-22H,3-8H2,1-2H3,(H,16,23)/p+1

AuxInfo 1/1/N:8,9,10,13,11,12,14,15,1,2,3,5,4,6,7,16,20,17,18,19,26,27,21,22,23,24,25/E:(1,2)(5,6)(7,8)(21,22)(24,25)(26,27)/F:m/E:m/CRV:19.5,20.5/rA:51nCCCCCCCCCCCCCCCNNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;;;;;s10;s11;s12;s7s10;s4s11s12;s5;s6;s8s9s13;d7;d18;d18;d19;d19;s14;s15;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s20;s26;s27;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-2.866,-1.5,0;-3.866,-2.5,0;-.866,-2.5,0;-3.2502,1.8707,0;-2.3886,3.3732,0;-1.866,-2.5,0;-4.1147,1.3681,0;-2.3915,4.3732,0;-.866,-1.5,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-2.866,-2.5,0;.866,-1.5,0;2.5995,.495,0;1.7313,-1.0038,0;-.866,3.5104,0;.866,3.5104,0;-4.9793,.8656,0;-2.3945,5.3732,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.366,-1.5,0;-3.366,-1.5,0;-2.866,-1,0;-3.866,-2,0;-3.866,-3,0;-4.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-3.5014,2.3029,0;-2.9989,1.4384,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-1.866,-2,0;-1.866,-3,0;-3.8634,.9358,0;-4.366,1.8004,0;-2.8915,4.3717,0;-1.8915,4.3747,0;-1.299,-1.25,0;-2.866,-3,0;-4.9778,.3656,0;-2.8282,5.6219,0;

Duplicates CHEMBL108554_p0_t1;CHEMBL108554_p7_t0;CHEMBL108554_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108554_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108554_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108554_p0_t1.sdf

Formula	C₁₅H₂₄N₅O₇
MW	386.38
InChIKey	CAMAZDPFXLDBQL-WMUKNGBTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.81
logP	-0.3944
PSA	168.88
MR	101.801
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.82502
PM7_Total_Energy_ev	-5151.51534
PM7_Electronic_Energy_ev	-41674.30038
PM7_Dipole_Debye	19.96536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.768
PM7_LUMO_Energy_ev	-4.449
PM7_COSMO_Area_square_ang	380.75
PM7_COSMO_Volue_cubic_ang	455.09
PM7_Electron_Affinity_ev	4.449
PM7_Ionization_Energy_ev	11.768
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-8.1085
PM7_Electronigativity_ev	8.1085
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	8.983163307828939
OPENEYE_Name	2-[[5-[bis(2-hydroxyethyl)amino]-2,4-dinitro-benzoyl]amino]ethyl-dimethyl-ammonium
SMILES	c1c(c(cc(c1N(CCO)CCO)N(=O)=O)N(=O)=O)C(=O)NCC[NH+](C)C
Canonical_SMILES	OCCN(c1cc(C(=O)NCC[NH+](C)C)c(cc1N(=O)=O)N(=O)=O)CCO
InChI	1/C15H23N5O7/c1-17(2)4-3-16-15(23)11-9-13(18(5-7-21)6-8-22)14(20(26)27)10-12(11)19(24)25/h9-10,21-22H,3-8H2,1-2H3,(H,16,23)/p+1/fC15H24N5O7/h16-17H/q+1
InChI_3D	1S/C15H23N5O7/c1-17(2)4-3-16-15(23)11-9-13(18(5-7-21)6-8-22)14(20(26)27)10-12(11)19(24)25/h9-10,21-22H,3-8H2,1-2H3,(H,16,23)/p+1
AuxInfo	1/1/N:8,9,10,13,11,12,14,15,1,2,3,5,4,6,7,16,20,17,18,19,26,27,21,22,23,24,25/E:(1,2)(5,6)(7,8)(21,22)(24,25)(26,27)/F:m/E:m/CRV:19.5,20.5/rA:51nCCCCCCCCCCCCCCCNNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;;;;;s10;s11;s12;s7s10;s4s11s12;s5;s6;s8s9s13;d7;d18;d18;d19;d19;s14;s15;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s20;s26;s27;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-2.866,-1.5,0;-3.866,-2.5,0;-.866,-2.5,0;-3.2502,1.8707,0;-2.3886,3.3732,0;-1.866,-2.5,0;-4.1147,1.3681,0;-2.3915,4.3732,0;-.866,-1.5,0;-2.3856,2.3732,0;1.7328,-.0038,0;0,3.0104,0;-2.866,-2.5,0;.866,-1.5,0;2.5995,.495,0;1.7313,-1.0038,0;-.866,3.5104,0;.866,3.5104,0;-4.9793,.8656,0;-2.3945,5.3732,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.366,-1.5,0;-3.366,-1.5,0;-2.866,-1,0;-3.866,-2,0;-3.866,-3,0;-4.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-3.5014,2.3029,0;-2.9989,1.4384,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-1.866,-2,0;-1.866,-3,0;-3.8634,.9358,0;-4.366,1.8004,0;-2.8915,4.3717,0;-1.8915,4.3747,0;-1.299,-1.25,0;-2.866,-3,0;-4.9778,.3656,0;-2.8282,5.6219,0;
Duplicates	CHEMBL108554_p0_t1;CHEMBL108554_p7_t0;CHEMBL108554_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108554_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108554_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108554_p0_t1.sdf