CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194964_p0 (108153)

Formula C₁₀H₁₂N₂

MW 160.22

InChIKey XYCZKICJSDSNOW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.3373

PSA 30.95

MR 50.8734

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.13179

PM7_Total_Energy_ev -1762.01095

PM7_Electronic_Energy_ev -10075.4161

PM7_Dipole_Debye 4.95124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.395

PM7_LUMO_Energy_ev -0.159

PM7_COSMO_Area_square_ang 202.36

PM7_COSMO_Volue_cubic_ang 207.73

PM7_Electron_Affinity_ev 0.159

PM7_Ionization_Energy_ev 8.395

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -4.277

PM7_Electronigativity_ev 4.277

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 2.2210695726080623

OPENEYE_Name (1-methylindol-5-yl)methanamine

SMILES c1cc2c(ccn2C)cc1CN

Canonical_SMILES NCc1ccc2c(c1)ccn2C

InChI 1/C10H12N2/c1-12-5-4-9-6-8(7-11)2-3-10(9)12/h2-6H,7,11H2,1H3

InChI_3D 1S/C10H12N2/c1-12-5-4-9-6-8(7-11)2-3-10(9)12/h2-6H,7,11H2,1H3

AuxInfo 1/0/N:9,1,2,3,5,4,10,7,6,8,12,11/rA:24nCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;;s7;s5s8s9;s10;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s12;s12;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;3.0028,2.268,0;-.8653,-.5013,0;2.6938,1.3169,0;-1.7306,-1.0025,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.7299,-1.5025,0;-2.164,-.7531,0;

Duplicates ChEBI194964_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194964_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194964_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194964_p0.sdf

Formula	C₁₀H₁₂N₂
MW	160.22
InChIKey	XYCZKICJSDSNOW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.3373
PSA	30.95
MR	50.8734
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.13179
PM7_Total_Energy_ev	-1762.01095
PM7_Electronic_Energy_ev	-10075.4161
PM7_Dipole_Debye	4.95124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.395
PM7_LUMO_Energy_ev	-0.159
PM7_COSMO_Area_square_ang	202.36
PM7_COSMO_Volue_cubic_ang	207.73
PM7_Electron_Affinity_ev	0.159
PM7_Ionization_Energy_ev	8.395
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-4.277
PM7_Electronigativity_ev	4.277
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	2.2210695726080623
OPENEYE_Name	(1-methylindol-5-yl)methanamine
SMILES	c1cc2c(ccn2C)cc1CN
Canonical_SMILES	NCc1ccc2c(c1)ccn2C
InChI	1/C10H12N2/c1-12-5-4-9-6-8(7-11)2-3-10(9)12/h2-6H,7,11H2,1H3
InChI_3D	1S/C10H12N2/c1-12-5-4-9-6-8(7-11)2-3-10(9)12/h2-6H,7,11H2,1H3
AuxInfo	1/0/N:9,1,2,3,5,4,10,7,6,8,12,11/rA:24nCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;;s7;s5s8s9;s10;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s12;s12;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;3.0028,2.268,0;-.8653,-.5013,0;2.6938,1.3169,0;-1.7306,-1.0025,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.7299,-1.5025,0;-2.164,-.7531,0;
Duplicates	ChEBI194964_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194964_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194964_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194964_p0.sdf