CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11479_p0 (9220)

Formula C₁₄H₁₉N₃O₂

MW 261.32

InChIKey ZSTCZWJCLIRCOJ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.5242

PSA 70.05

MR 74.6712

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.51053

PM7_Total_Energy_ev -3125.39433

PM7_Electronic_Energy_ev -22813.02269

PM7_Dipole_Debye 5.18603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -0.197

PM7_COSMO_Area_square_ang 281.18

PM7_COSMO_Volue_cubic_ang 317.32

PM7_Electron_Affinity_ev 0.197

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -4.349

PM7_Electronigativity_ev 4.349

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 2.2776735308285163

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

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

Canonical_SMILES CC(N[C@@H]1CCn2c3c([C@H]1O)cccc3[nH]c2=O)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)/f/h16H

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)/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:38cCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/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;/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;-2.4526,-5.9986,0;-1.1649,-6.5834,0;-1.5163,-5.6472,0;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;-2.2769,-6.4667,0;-2.6282,-5.5304,0;-2.9207,-6.1742,0;-.6968,-6.4077,0;-1.6331,-6.7591,0;-.9893,-7.0515,0;-1.692,-5.1791,0;2.8497,-.7394,0;-.1939,-5.6134,0;-2.5315,-3.2054,0;

Duplicates DB11479_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11479_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11479_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11479_p0.sdf

Formula	C₁₄H₁₉N₃O₂
MW	261.32
InChIKey	ZSTCZWJCLIRCOJ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.5242
PSA	70.05
MR	74.6712
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.51053
PM7_Total_Energy_ev	-3125.39433
PM7_Electronic_Energy_ev	-22813.02269
PM7_Dipole_Debye	5.18603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-0.197
PM7_COSMO_Area_square_ang	281.18
PM7_COSMO_Volue_cubic_ang	317.32
PM7_Electron_Affinity_ev	0.197
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-4.349
PM7_Electronigativity_ev	4.349
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	2.2776735308285163
OPENEYE_Name	(9~{R},10~{R})-9-hydroxy-10-(isopropylamino)-1,3-diazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-trien-2-one
SMILES	c1cc2c3c(c1)[nH]c(=O)n3CCC(C2O)NC(C)C
Canonical_SMILES	CC(N[C@@H]1CCn2c3c([C@H]1O)cccc3[nH]c2=O)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)/f/h16H
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)/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:38cCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/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;/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;-2.4526,-5.9986,0;-1.1649,-6.5834,0;-1.5163,-5.6472,0;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;-2.2769,-6.4667,0;-2.6282,-5.5304,0;-2.9207,-6.1742,0;-.6968,-6.4077,0;-1.6331,-6.7591,0;-.9893,-7.0515,0;-1.692,-5.1791,0;2.8497,-.7394,0;-.1939,-5.6134,0;-2.5315,-3.2054,0;
Duplicates	DB11479_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11479_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11479_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11479_p0.sdf