CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100961_p0_t0 (1012)

Formula C₁₁H₁₃N₃O

MW 203.24

InChIKey GTNCOIIPIKEYMW-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.5624

PSA 50.08

MR 62.2007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.91829

PM7_Total_Energy_ev -2379.2454

PM7_Electronic_Energy_ev -15144.36712

PM7_Dipole_Debye 4.79994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -0.125

PM7_COSMO_Area_square_ang 222.08

PM7_COSMO_Volue_cubic_ang 238.12

PM7_Electron_Affinity_ev 0.125

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 8.553

PM7_Global_Hardness_ev 4.2765

PM7_Global_Softness_ev 0.233836080907284

PM7_Chemical_Potential_ev -4.4015

PM7_Electronigativity_ev 4.4015

PM7_Back_Donation_Energy_ev -1.069125

PM7_Electrophilicity_ev 2.2650768443820883

OPENEYE_Name (11~{S})-11-methyl-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13)-tetraen-2-ol

SMILES c1cc2c3c(c1)nc(n3CC(NC2)C)O

Canonical_SMILES C[C@@H]1NCc2c3n(C1)c(O)nc3ccc2

InChI 1/C11H13N3O/c1-7-6-14-10-8(5-12-7)3-2-4-9(10)13-11(14)15/h2-4,7,12H,5-6H2,1H3,(H,13,15)/f/h15H

InChI_3D 1S/C11H13N3O/c1-7-6-14-10-8(5-12-7)3-2-4-9(10)13-11(14)15/h2-4,7,12H,5-6H2,1H3,(H,13,15)/t7-/m0/s1

AuxInfo 1/1/N:11,1,2,3,8,9,10,4,5,6,7,14,12,13,15/F:m/rA:28cCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;;s9;s10;s5d7;s6s7s9;s8s10;s7;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5827,-2.0685,0;-.5738,-2.6096,0;1.5053,-3.4617,0;.6319,-3.9487,0;.0563,-4.7664,0;2.4781,-1.0739,0;1.6691,-2.4752,0;-.2934,-3.5694,0;3.4487,-2.5685,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-1.0105,-2.8531,0;-.9084,-2.238,0;2.0044,-3.4318,0;1.6455,-3.9416,0;.9665,-4.3202,0;-.3526,-4.4786,0;.4651,-5.0542,0;-.2315,-5.1753,0;-.665,-3.904,0;3.8817,-2.3185,0;

Duplicates CHEMBL100961_p0_t0;CHEMBL2112043_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100961_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100961_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100961_p0_t0.sdf

Formula	C₁₁H₁₃N₃O
MW	203.24
InChIKey	GTNCOIIPIKEYMW-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.5624
PSA	50.08
MR	62.2007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.91829
PM7_Total_Energy_ev	-2379.2454
PM7_Electronic_Energy_ev	-15144.36712
PM7_Dipole_Debye	4.79994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-0.125
PM7_COSMO_Area_square_ang	222.08
PM7_COSMO_Volue_cubic_ang	238.12
PM7_Electron_Affinity_ev	0.125
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	8.553
PM7_Global_Hardness_ev	4.2765
PM7_Global_Softness_ev	0.233836080907284
PM7_Chemical_Potential_ev	-4.4015
PM7_Electronigativity_ev	4.4015
PM7_Back_Donation_Energy_ev	-1.069125
PM7_Electrophilicity_ev	2.2650768443820883
OPENEYE_Name	(11~{S})-11-methyl-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13)-tetraen-2-ol
SMILES	c1cc2c3c(c1)nc(n3CC(NC2)C)O
Canonical_SMILES	C[C@@H]1NCc2c3n(C1)c(O)nc3ccc2
InChI	1/C11H13N3O/c1-7-6-14-10-8(5-12-7)3-2-4-9(10)13-11(14)15/h2-4,7,12H,5-6H2,1H3,(H,13,15)/f/h15H
InChI_3D	1S/C11H13N3O/c1-7-6-14-10-8(5-12-7)3-2-4-9(10)13-11(14)15/h2-4,7,12H,5-6H2,1H3,(H,13,15)/t7-/m0/s1
AuxInfo	1/1/N:11,1,2,3,8,9,10,4,5,6,7,14,12,13,15/F:m/rA:28cCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;;s9;s10;s5d7;s6s7s9;s8s10;s7;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5827,-2.0685,0;-.5738,-2.6096,0;1.5053,-3.4617,0;.6319,-3.9487,0;.0563,-4.7664,0;2.4781,-1.0739,0;1.6691,-2.4752,0;-.2934,-3.5694,0;3.4487,-2.5685,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-1.0105,-2.8531,0;-.9084,-2.238,0;2.0044,-3.4318,0;1.6455,-3.9416,0;.9665,-4.3202,0;-.3526,-4.4786,0;.4651,-5.0542,0;-.2315,-5.1753,0;-.665,-3.904,0;3.8817,-2.3185,0;
Duplicates	CHEMBL100961_p0_t0;CHEMBL2112043_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100961_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100961_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100961_p0_t0.sdf