CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187682_p0 (102090)

Formula C₉H₁₀N₂

MW 146.19

InChIKey FFBWKPKOXRMLNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.3269

PSA 41.81

MR 45.9721

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.84616

PM7_Total_Energy_ev -1612.2767

PM7_Electronic_Energy_ev -8740.36627

PM7_Dipole_Debye 4.12859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev -0.288

PM7_COSMO_Area_square_ang 181.94

PM7_COSMO_Volue_cubic_ang 185.17

PM7_Electron_Affinity_ev 0.288

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 8.268

PM7_Global_Hardness_ev 4.134

PM7_Global_Softness_ev 0.24189646831156264

PM7_Chemical_Potential_ev -4.422

PM7_Electronigativity_ev 4.422

PM7_Back_Donation_Energy_ev -1.0335

PM7_Electrophilicity_ev 2.365031930333817

OPENEYE_Name 1~{H}-indol-4-ylmethanamine

SMILES c1cc(c2cc[nH]c2c1)CN

Canonical_SMILES NCc1cccc2c1cc[nH]2

InChI 1/C9H10N2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-5,11H,6,10H2

InChI_3D 1S/C9H10N2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-5,11H,6,10H2

AuxInfo 1/0/N:1,2,3,4,5,9,7,6,8,11,10/rA:21nCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;s7;s5s8;s9;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;/rC:0,1.0058,0;;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;.8671,-2.2478,0;2.6938,1.3169,0;.8666,-3.2478,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;1.3671,-2.2481,0;.3671,-2.2475,0;2.8483,1.7924,0;1.2994,-3.498,0;.4334,-3.4976,0;

Duplicates ChEBI187682_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187682_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187682_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187682_p0.sdf

Formula	C₉H₁₀N₂
MW	146.19
InChIKey	FFBWKPKOXRMLNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.3269
PSA	41.81
MR	45.9721
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.84616
PM7_Total_Energy_ev	-1612.2767
PM7_Electronic_Energy_ev	-8740.36627
PM7_Dipole_Debye	4.12859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	-0.288
PM7_COSMO_Area_square_ang	181.94
PM7_COSMO_Volue_cubic_ang	185.17
PM7_Electron_Affinity_ev	0.288
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	8.268
PM7_Global_Hardness_ev	4.134
PM7_Global_Softness_ev	0.24189646831156264
PM7_Chemical_Potential_ev	-4.422
PM7_Electronigativity_ev	4.422
PM7_Back_Donation_Energy_ev	-1.0335
PM7_Electrophilicity_ev	2.365031930333817
OPENEYE_Name	1~{H}-indol-4-ylmethanamine
SMILES	c1cc(c2cc[nH]c2c1)CN
Canonical_SMILES	NCc1cccc2c1cc[nH]2
InChI	1/C9H10N2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-5,11H,6,10H2
InChI_3D	1S/C9H10N2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-5,11H,6,10H2
AuxInfo	1/0/N:1,2,3,4,5,9,7,6,8,11,10/rA:21nCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;s7;s5s8;s9;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;/rC:0,1.0058,0;;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;.8671,-2.2478,0;2.6938,1.3169,0;.8666,-3.2478,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;1.3671,-2.2481,0;.3671,-2.2475,0;2.8483,1.7924,0;1.2994,-3.498,0;.4334,-3.4976,0;
Duplicates	ChEBI187682_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187682_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187682_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187682_p0.sdf