CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183733 (98512)

Formula C₈H₈N₂

MW 132.16

InChIKey LUNUNJFSHKSXGQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.3313

PSA 41.81

MR 42.7031

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.61769

PM7_Total_Energy_ev -1462.60708

PM7_Electronic_Energy_ev -7391.8362

PM7_Dipole_Debye 1.66792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.845

PM7_LUMO_Energy_ev 0.214

PM7_COSMO_Area_square_ang 164.3

PM7_COSMO_Volue_cubic_ang 161.43

PM7_Electron_Affinity_ev -0.214

PM7_Ionization_Energy_ev 7.845

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -3.8155

PM7_Electronigativity_ev 3.8155

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 1.8064325908921703

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

SMILES c1cc2c(cc[nH]2)c(c1)N

Canonical_SMILES Nc1cccc2c1cc[nH]2

InChI 1/C8H8N2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,9H2

InChI_3D 1S/C8H8N2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,9H2

AuxInfo 1/0/N:1,3,2,4,5,6,8,7,10,9/rA:18nCCCCCCCCNNHHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;s5s7;s8;s1;s2;s3;s4;s5;s9;s10;s10;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;2.6938,1.3169,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;2.8483,1.7924,0;1.3004,-1.748,0;.4343,-1.7476,0;

Duplicates ChEBI183733

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183733.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183733.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183733.sdf

Formula	C₈H₈N₂
MW	132.16
InChIKey	LUNUNJFSHKSXGQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.3313
PSA	41.81
MR	42.7031
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.61769
PM7_Total_Energy_ev	-1462.60708
PM7_Electronic_Energy_ev	-7391.8362
PM7_Dipole_Debye	1.66792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.845
PM7_LUMO_Energy_ev	0.214
PM7_COSMO_Area_square_ang	164.3
PM7_COSMO_Volue_cubic_ang	161.43
PM7_Electron_Affinity_ev	-0.214
PM7_Ionization_Energy_ev	7.845
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-3.8155
PM7_Electronigativity_ev	3.8155
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	1.8064325908921703
OPENEYE_Name	1~{H}-indol-4-amine
SMILES	c1cc2c(cc[nH]2)c(c1)N
Canonical_SMILES	Nc1cccc2c1cc[nH]2
InChI	1/C8H8N2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,9H2
InChI_3D	1S/C8H8N2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,9H2
AuxInfo	1/0/N:1,3,2,4,5,6,8,7,10,9/rA:18nCCCCCCCCNNHHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;s5s7;s8;s1;s2;s3;s4;s5;s9;s10;s10;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;2.6938,1.3169,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;2.8483,1.7924,0;1.3004,-1.748,0;.4343,-1.7476,0;
Duplicates	ChEBI183733
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183733.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183733.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183733.sdf