CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100961_p7_t0 (1014)

Formula C₁₁H₁₄N₃O

MW 204.25

InChIKey GTNCOIIPIKEYMW-RYHUIFPXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.7766

PSA 54.66

MR 63.1634

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.42324

PM7_Total_Energy_ev -2386.25435

PM7_Electronic_Energy_ev -15485.49803

PM7_Dipole_Debye 12.0924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.297

PM7_LUMO_Energy_ev -3.996

PM7_COSMO_Area_square_ang 223.83

PM7_COSMO_Volue_cubic_ang 241.58

PM7_Electron_Affinity_ev 3.996

PM7_Ionization_Energy_ev 12.297

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -8.1465

PM7_Electronigativity_ev 8.1465

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 7.994875587278641

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

SMILES c1cc2c3c(c1)nc(n3CC([NH2+]C2)C)O

Canonical_SMILES Oc1nc2c3n1C[C@H](C)[NH2+]Cc3ccc2

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)/p+1/fC11H14N3O/h12,15H/q+1

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)/p+1/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:29cCCCCCCCCCCCNNN+OHHHHHHHHHHHHHH/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;s14;/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;1.8029,-5.2492,0;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;.3441,-4.3575,0;2.1745,-4.9146,0;1.4313,-5.5837,0;2.1374,-5.6208,0;-.3753,-4.0627,0;3.8817,-2.3185,0;-.7925,-3.5993,0;

Duplicates CHEMBL100961_p7_t0;CHEMBL2112043_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100961_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100961_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100961_p7_t0.sdf

Formula	C₁₁H₁₄N₃O
MW	204.25
InChIKey	GTNCOIIPIKEYMW-RYHUIFPXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.7766
PSA	54.66
MR	63.1634
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.42324
PM7_Total_Energy_ev	-2386.25435
PM7_Electronic_Energy_ev	-15485.49803
PM7_Dipole_Debye	12.0924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.297
PM7_LUMO_Energy_ev	-3.996
PM7_COSMO_Area_square_ang	223.83
PM7_COSMO_Volue_cubic_ang	241.58
PM7_Electron_Affinity_ev	3.996
PM7_Ionization_Energy_ev	12.297
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-8.1465
PM7_Electronigativity_ev	8.1465
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	7.994875587278641
OPENEYE_Name	(11~{S})-11-methyl-1,3-diaza-10-azoniatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13)-tetraen-2-ol
SMILES	c1cc2c3c(c1)nc(n3CC([NH2+]C2)C)O
Canonical_SMILES	Oc1nc2c3n1C[C@H](C)[NH2+]Cc3ccc2
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)/p+1/fC11H14N3O/h12,15H/q+1
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)/p+1/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:29cCCCCCCCCCCCNNN+OHHHHHHHHHHHHHH/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;s14;/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;1.8029,-5.2492,0;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;.3441,-4.3575,0;2.1745,-4.9146,0;1.4313,-5.5837,0;2.1374,-5.6208,0;-.3753,-4.0627,0;3.8817,-2.3185,0;-.7925,-3.5993,0;
Duplicates	CHEMBL100961_p7_t0;CHEMBL2112043_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100961_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100961_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100961_p7_t0.sdf