CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100961_p0_t1 (1013)

Formula C₁₁H₁₄N₃O

MW 204.25

InChIKey GTNCOIIPIKEYMW-INJPGDJENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 1.3643

PSA 54.4

MR 63.9661

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.83856

PM7_Total_Energy_ev -2387.40864

PM7_Electronic_Energy_ev -15472.2408

PM7_Dipole_Debye 10.563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.003

PM7_LUMO_Energy_ev -4.011

PM7_COSMO_Area_square_ang 223.64

PM7_COSMO_Volue_cubic_ang 241.56

PM7_Electron_Affinity_ev 4.011

PM7_Ionization_Energy_ev 12.003

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -8.007

PM7_Electronigativity_ev 8.007

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 8.022028153153153

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

SMILES c1cc2c3c(c1)[nH]c(=O)n3CC([NH2+]C2)C

Canonical_SMILES O=c1[nH]c2c3n1C[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/h12-13H/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;s5s7;s6s7s9;s8s10;d7;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s11;s12;s14;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;2.8497,-.7394,0;-.3753,-4.0627,0;-.7925,-3.5993,0;

Duplicates CHEMBL100961_p0_t1;CHEMBL100961_p7_t1;CHEMBL2112043_p0_t1;CHEMBL2112043_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100961_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100961_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100961_p0_t1.sdf

Formula	C₁₁H₁₄N₃O
MW	204.25
InChIKey	GTNCOIIPIKEYMW-INJPGDJENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	1.3643
PSA	54.4
MR	63.9661
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.83856
PM7_Total_Energy_ev	-2387.40864
PM7_Electronic_Energy_ev	-15472.2408
PM7_Dipole_Debye	10.563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.003
PM7_LUMO_Energy_ev	-4.011
PM7_COSMO_Area_square_ang	223.64
PM7_COSMO_Volue_cubic_ang	241.56
PM7_Electron_Affinity_ev	4.011
PM7_Ionization_Energy_ev	12.003
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-8.007
PM7_Electronigativity_ev	8.007
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	8.022028153153153
OPENEYE_Name	(11~{S})-11-methyl-1,3-diaza-10-azoniatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-trien-2-one
SMILES	c1cc2c3c(c1)[nH]c(=O)n3CC([NH2+]C2)C
Canonical_SMILES	O=c1[nH]c2c3n1C[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/h12-13H/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;s5s7;s6s7s9;s8s10;d7;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s11;s12;s14;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;2.8497,-.7394,0;-.3753,-4.0627,0;-.7925,-3.5993,0;
Duplicates	CHEMBL100961_p0_t1;CHEMBL100961_p7_t1;CHEMBL2112043_p0_t1;CHEMBL2112043_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100961_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100961_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100961_p0_t1.sdf