CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194880_p0 (108068)

Formula C₁₁H₁₃N₃

MW 187.24

InChIKey CECWODAAUDOPCU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.3397

PSA 43.84

MR 56.2034

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.82324

PM7_Total_Energy_ev -2084.41044

PM7_Electronic_Energy_ev -12701.41104

PM7_Dipole_Debye 3.91863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 226.46

PM7_COSMO_Volue_cubic_ang 239.06

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 8.536

PM7_Global_Hardness_ev 4.268

PM7_Global_Softness_ev 0.23430178069353327

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -1.067

PM7_Electrophilicity_ev 2.8623768744142457

OPENEYE_Name [3-(2-methylimidazol-1-yl)phenyl]methanamine

SMILES c1cc(cc(c1)n2ccnc2C)CN

Canonical_SMILES NCc1cccc(c1)n1ccnc1C

InChI 1/C11H13N3/c1-9-13-5-6-14(9)11-4-2-3-10(7-11)8-12/h2-7H,8,12H2,1H3

InChI_3D 1S/C11H13N3/c1-9-13-5-6-14(9)11-4-2-3-10(7-11)8-12/h2-7H,8,12H2,1H3

AuxInfo 1/0/N:10,1,2,3,5,6,4,11,9,7,8,14,12,13/rA:27nCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;;s9;s7;s5d9;s6s8s9;s11;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s14;s14;/rC:1.3644,4.0568,0;.4961,4.553,0;1.3659,3.0516,0;-.3691,3.049,0;;-.3065,.9519,0;-.3706,4.0542,0;.4992,2.5426,0;1.3131,.9519,0;2.2646,1.2597,0;-1.2367,4.5541,0;1.0014,0,0;.5007,1.5426,0;-2.1028,5.054,0;1.7966,4.3081,0;.4953,5.053,0;1.8,2.8036,0;-.8025,2.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.9867,4.9871,0;-1.4867,4.1211,0;-2.1028,5.554,0;-2.5358,4.804,0;

Duplicates ChEBI194880_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194880_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194880_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194880_p0.sdf

Formula	C₁₁H₁₃N₃
MW	187.24
InChIKey	CECWODAAUDOPCU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.3397
PSA	43.84
MR	56.2034
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.82324
PM7_Total_Energy_ev	-2084.41044
PM7_Electronic_Energy_ev	-12701.41104
PM7_Dipole_Debye	3.91863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	226.46
PM7_COSMO_Volue_cubic_ang	239.06
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	8.536
PM7_Global_Hardness_ev	4.268
PM7_Global_Softness_ev	0.23430178069353327
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-1.067
PM7_Electrophilicity_ev	2.8623768744142457
OPENEYE_Name	[3-(2-methylimidazol-1-yl)phenyl]methanamine
SMILES	c1cc(cc(c1)n2ccnc2C)CN
Canonical_SMILES	NCc1cccc(c1)n1ccnc1C
InChI	1/C11H13N3/c1-9-13-5-6-14(9)11-4-2-3-10(7-11)8-12/h2-7H,8,12H2,1H3
InChI_3D	1S/C11H13N3/c1-9-13-5-6-14(9)11-4-2-3-10(7-11)8-12/h2-7H,8,12H2,1H3
AuxInfo	1/0/N:10,1,2,3,5,6,4,11,9,7,8,14,12,13/rA:27nCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;;s9;s7;s5d9;s6s8s9;s11;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s14;s14;/rC:1.3644,4.0568,0;.4961,4.553,0;1.3659,3.0516,0;-.3691,3.049,0;;-.3065,.9519,0;-.3706,4.0542,0;.4992,2.5426,0;1.3131,.9519,0;2.2646,1.2597,0;-1.2367,4.5541,0;1.0014,0,0;.5007,1.5426,0;-2.1028,5.054,0;1.7966,4.3081,0;.4953,5.053,0;1.8,2.8036,0;-.8025,2.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.9867,4.9871,0;-1.4867,4.1211,0;-2.1028,5.554,0;-2.5358,4.804,0;
Duplicates	ChEBI194880_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194880_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194880_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194880_p0.sdf