CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11479_p7 (9221)

Formula C₁₄H₂₀N₃O₂

MW 262.33

InChIKey ZSTCZWJCLIRCOJ-DJDAZVRLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 0.1071

PSA 74.63

MR 75.9289

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.15864

PM7_Total_Energy_ev -3132.84219

PM7_Electronic_Energy_ev -23679.16591

PM7_Dipole_Debye 8.70643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.919

PM7_LUMO_Energy_ev -3.823

PM7_COSMO_Area_square_ang 276.45

PM7_COSMO_Volue_cubic_ang 320.31

PM7_Electron_Affinity_ev 3.823

PM7_Ionization_Energy_ev 11.919

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -7.871

PM7_Electronigativity_ev 7.871

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 7.652253087944664

OPENEYE_Name [(9~{R},10~{R})-9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-trien-10-yl]-isopropyl-ammonium

SMILES c1cc2c3c(c1)[nH]c(=O)n3CCC(C2O)[NH2+]C(C)C

Canonical_SMILES O[C@H]1[C@@H](CCn2c3c1cccc3[nH]c2=O)[NH2+]C(C)C

InChI 1/C14H19N3O2/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19)/p+1/fC14H20N3O2/h15-16H/q+1

InChI_3D 1S/C14H19N3O2/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19)/p+1/t11-,13-/m1/s1

AuxInfo 1/1/N:12,13,1,2,3,8,9,14,4,5,11,6,10,7,17,15,16,19,18/E:(1,2)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s4;s8s10;;;s12s13;s5s7;s6s7s9;s11s14;d7;s10;s1;s2;s3;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s19;s17;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5827,-2.0685,0;.6319,-3.9487,0;1.5053,-3.4617,0;-.5738,-2.6096,0;-.2934,-3.5694,0;-1.7304,-6.1185,0;.2426,-6.4461,0;-.7439,-6.2823,0;2.4781,-1.0739,0;1.6691,-2.4752,0;-.5801,-5.2958,0;3.4487,-2.5685,0;-2.1023,-3.4618,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;.9665,-4.3202,0;.3441,-4.3575,0;2.0044,-3.4318,0;1.6455,-3.9416,0;-.9084,-2.238,0;-.7925,-3.5993,0;-1.8123,-6.6117,0;-1.6485,-5.6252,0;-2.2236,-6.0366,0;.3245,-5.9529,0;.1607,-6.9394,0;.7358,-6.528,0;-.8258,-6.7755,0;2.8497,-.7394,0;-.0868,-5.3777,0;-2.5315,-3.2054,0;-1.0733,-5.2139,0;

Duplicates DB11479_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11479_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11479_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11479_p7.sdf

Formula	C₁₄H₂₀N₃O₂
MW	262.33
InChIKey	ZSTCZWJCLIRCOJ-DJDAZVRLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	0.1071
PSA	74.63
MR	75.9289
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.15864
PM7_Total_Energy_ev	-3132.84219
PM7_Electronic_Energy_ev	-23679.16591
PM7_Dipole_Debye	8.70643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.919
PM7_LUMO_Energy_ev	-3.823
PM7_COSMO_Area_square_ang	276.45
PM7_COSMO_Volue_cubic_ang	320.31
PM7_Electron_Affinity_ev	3.823
PM7_Ionization_Energy_ev	11.919
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-7.871
PM7_Electronigativity_ev	7.871
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	7.652253087944664
OPENEYE_Name	[(9~{R},10~{R})-9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-trien-10-yl]-isopropyl-ammonium
SMILES	c1cc2c3c(c1)[nH]c(=O)n3CCC(C2O)[NH2+]C(C)C
Canonical_SMILES	O[C@H]1[C@@H](CCn2c3c1cccc3[nH]c2=O)[NH2+]C(C)C
InChI	1/C14H19N3O2/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19)/p+1/fC14H20N3O2/h15-16H/q+1
InChI_3D	1S/C14H19N3O2/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19)/p+1/t11-,13-/m1/s1
AuxInfo	1/1/N:12,13,1,2,3,8,9,14,4,5,11,6,10,7,17,15,16,19,18/E:(1,2)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s4;s8s10;;;s12s13;s5s7;s6s7s9;s11s14;d7;s10;s1;s2;s3;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s19;s17;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5827,-2.0685,0;.6319,-3.9487,0;1.5053,-3.4617,0;-.5738,-2.6096,0;-.2934,-3.5694,0;-1.7304,-6.1185,0;.2426,-6.4461,0;-.7439,-6.2823,0;2.4781,-1.0739,0;1.6691,-2.4752,0;-.5801,-5.2958,0;3.4487,-2.5685,0;-2.1023,-3.4618,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;.9665,-4.3202,0;.3441,-4.3575,0;2.0044,-3.4318,0;1.6455,-3.9416,0;-.9084,-2.238,0;-.7925,-3.5993,0;-1.8123,-6.6117,0;-1.6485,-5.6252,0;-2.2236,-6.0366,0;.3245,-5.9529,0;.1607,-6.9394,0;.7358,-6.528,0;-.8258,-6.7755,0;2.8497,-.7394,0;-.0868,-5.3777,0;-2.5315,-3.2054,0;-1.0733,-5.2139,0;
Duplicates	DB11479_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11479_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11479_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11479_p7.sdf