CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184439 (99156)

Formula C₇H₁₁N

MW 109.17

InChIKey YRABRACUKBOTKB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 1.6419

PSA 4.93

MR 35.626

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.62598

PM7_Total_Energy_ev -1194.41353

PM7_Electronic_Energy_ev -5960.38443

PM7_Dipole_Debye 3.2569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.302

PM7_LUMO_Energy_ev 1.456

PM7_COSMO_Area_square_ang 158.55

PM7_COSMO_Volue_cubic_ang 154.86

PM7_Electron_Affinity_ev -1.456

PM7_Ionization_Energy_ev 8.302

PM7_Energy_Gap_ev 9.758

PM7_Global_Hardness_ev 4.879

PM7_Global_Softness_ev 0.20496003279360525

PM7_Chemical_Potential_ev -3.423

PM7_Electronigativity_ev 3.423

PM7_Back_Donation_Energy_ev -1.21975

PM7_Electrophilicity_ev 1.200751076040172

OPENEYE_Name 1,2,5-trimethylpyrrole

SMILES c1cc(n(c1C)C)C

Canonical_SMILES Cc1ccc(n1C)C

InChI 1/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3

InChI_3D 1S/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3

AuxInfo 1/0/N:5,6,7,1,2,3,4,8/E:(1,2)(4,5)(6,7)/rA:19nCCCCCCCNHHHHHHHHHHH/rB:s1;d1;d2;s3;s4;;s3s4s7;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;.4993,2.5426,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;

Duplicates ChEBI184439

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184439.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184439.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184439.sdf

Formula	C₇H₁₁N
MW	109.17
InChIKey	YRABRACUKBOTKB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	1.6419
PSA	4.93
MR	35.626
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.62598
PM7_Total_Energy_ev	-1194.41353
PM7_Electronic_Energy_ev	-5960.38443
PM7_Dipole_Debye	3.2569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.302
PM7_LUMO_Energy_ev	1.456
PM7_COSMO_Area_square_ang	158.55
PM7_COSMO_Volue_cubic_ang	154.86
PM7_Electron_Affinity_ev	-1.456
PM7_Ionization_Energy_ev	8.302
PM7_Energy_Gap_ev	9.758
PM7_Global_Hardness_ev	4.879
PM7_Global_Softness_ev	0.20496003279360525
PM7_Chemical_Potential_ev	-3.423
PM7_Electronigativity_ev	3.423
PM7_Back_Donation_Energy_ev	-1.21975
PM7_Electrophilicity_ev	1.200751076040172
OPENEYE_Name	1,2,5-trimethylpyrrole
SMILES	c1cc(n(c1C)C)C
Canonical_SMILES	Cc1ccc(n1C)C
InChI	1/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3
InChI_3D	1S/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3
AuxInfo	1/0/N:5,6,7,1,2,3,4,8/E:(1,2)(4,5)(6,7)/rA:19nCCCCCCCNHHHHHHHHHHH/rB:s1;d1;d2;s3;s4;;s3s4s7;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.2648,1.2595,0;.4993,2.5426,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;
Duplicates	ChEBI184439
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184439.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184439.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184439.sdf