CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182547 (97605)

Formula C₁₁H₁₂N₃O

MW 202.24

InChIKey QTFWETYHWQLXMW-DXXPRUTONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.04

logP -0.5178

PSA 70.97

MR 67.3404

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.3927

PM7_Total_Energy_ev -2358.337

PM7_Electronic_Energy_ev -14738.59984

PM7_Dipole_Debye 6.38738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.912

PM7_LUMO_Energy_ev -5.792

PM7_COSMO_Area_square_ang 219.81

PM7_COSMO_Volue_cubic_ang 234.57

PM7_Electron_Affinity_ev 5.792

PM7_Ionization_Energy_ev 12.912

PM7_Energy_Gap_ev 7.12

PM7_Global_Hardness_ev 3.56

PM7_Global_Softness_ev 0.2808988764044944

PM7_Chemical_Potential_ev -9.352

PM7_Electronigativity_ev 9.352

PM7_Back_Donation_Energy_ev -0.89

PM7_Electrophilicity_ev 12.283694382022471

OPENEYE_Name 10-amino-7-methyl-2-aza-7-azoniatricyclo[6.3.1.0^{4,12}]dodeca-1(11),2,4(12),7,9-pentaen-11-ol

SMILES c1c(c(c2c3=C(C=N2)CC[N+](=c31)C)O)N

Canonical_SMILES Nc1cc2=[N](C)CCC3=c2c(c1O)N=C3

InChI 1/C11H11N3O/c1-14-3-2-6-5-13-10-9(6)8(14)4-7(12)11(10)15/h4-5H,2-3H2,1H3,(H2,12,13,15)/p+1/fC11H12N3O/h15H,12H2/q+1

InChI_3D 1S/C11H12N3O/c1-14-3-2-6-5-13-10-9(6)8(14)4-7(12)11(10)15/h4-5,15H,2-3,12H2,1H3

AuxInfo 1/6/N:11,9,10,1,2,4,6,8,3,5,7,14,12,13,15/F:m/rA:27nCCCCCCCCCCCNN+NOHHHHHHHHHHHH/rB:;;s2d3;s3;d1;d5s6;s1s3;s4;s9;;d2s5;d8s10s11;s6;s7;s1;s2;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;/rC:.8707,-.4993,0;2.6262,2.5061,0;1.7393,1.0052,0;2.6132,1.498,0;.8707,1.5184,0;;0,1.0089,0;1.7371,0,0;3.4848,1.0014,0;3.4805,-.0074,0;2.5983,-1.5053,0;.8761,2.5245,0;2.6039,-.5053,0;-.8653,-.5013,0;-.8675,1.5064,0;.8712,-.9993,0;2.9839,2.8555,0;3.6547,1.4717,0;3.9771,.9141,0;3.9733,.0769,0;3.6486,-.4783,0;3.0983,-1.5081,0;2.5955,-2.0053,0;2.0983,-1.5025,0;-.8646,-1.0013,0;-1.2987,-.2519,0;-1.2998,1.2551,0;

Duplicates ChEBI182547

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182547.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182547.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182547.sdf

Formula	C₁₁H₁₂N₃O
MW	202.24
InChIKey	QTFWETYHWQLXMW-DXXPRUTONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.04
logP	-0.5178
PSA	70.97
MR	67.3404
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.3927
PM7_Total_Energy_ev	-2358.337
PM7_Electronic_Energy_ev	-14738.59984
PM7_Dipole_Debye	6.38738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.912
PM7_LUMO_Energy_ev	-5.792
PM7_COSMO_Area_square_ang	219.81
PM7_COSMO_Volue_cubic_ang	234.57
PM7_Electron_Affinity_ev	5.792
PM7_Ionization_Energy_ev	12.912
PM7_Energy_Gap_ev	7.12
PM7_Global_Hardness_ev	3.56
PM7_Global_Softness_ev	0.2808988764044944
PM7_Chemical_Potential_ev	-9.352
PM7_Electronigativity_ev	9.352
PM7_Back_Donation_Energy_ev	-0.89
PM7_Electrophilicity_ev	12.283694382022471
OPENEYE_Name	10-amino-7-methyl-2-aza-7-azoniatricyclo[6.3.1.0^{4,12}]dodeca-1(11),2,4(12),7,9-pentaen-11-ol
SMILES	c1c(c(c2c3=C(C=N2)CC[N+](=c31)C)O)N
Canonical_SMILES	Nc1cc2=[N](C)CCC3=c2c(c1O)N=C3
InChI	1/C11H11N3O/c1-14-3-2-6-5-13-10-9(6)8(14)4-7(12)11(10)15/h4-5H,2-3H2,1H3,(H2,12,13,15)/p+1/fC11H12N3O/h15H,12H2/q+1
InChI_3D	1S/C11H12N3O/c1-14-3-2-6-5-13-10-9(6)8(14)4-7(12)11(10)15/h4-5,15H,2-3,12H2,1H3
AuxInfo	1/6/N:11,9,10,1,2,4,6,8,3,5,7,14,12,13,15/F:m/rA:27nCCCCCCCCCCCNN+NOHHHHHHHHHHHH/rB:;;s2d3;s3;d1;d5s6;s1s3;s4;s9;;d2s5;d8s10s11;s6;s7;s1;s2;s9;s9;s10;s10;s11;s11;s11;s14;s14;s15;/rC:.8707,-.4993,0;2.6262,2.5061,0;1.7393,1.0052,0;2.6132,1.498,0;.8707,1.5184,0;;0,1.0089,0;1.7371,0,0;3.4848,1.0014,0;3.4805,-.0074,0;2.5983,-1.5053,0;.8761,2.5245,0;2.6039,-.5053,0;-.8653,-.5013,0;-.8675,1.5064,0;.8712,-.9993,0;2.9839,2.8555,0;3.6547,1.4717,0;3.9771,.9141,0;3.9733,.0769,0;3.6486,-.4783,0;3.0983,-1.5081,0;2.5955,-2.0053,0;2.0983,-1.5025,0;-.8646,-1.0013,0;-1.2987,-.2519,0;-1.2998,1.2551,0;
Duplicates	ChEBI182547
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182547.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182547.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182547.sdf