CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189635_p0 (103826)

Formula C₁₂H₁₆N₂O

MW 204.27

InChIKey NFDDCRIHMZGWBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.3293

PSA 37.05

MR 62.1724

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.86454

PM7_Total_Energy_ev -2356.7652

PM7_Electronic_Energy_ev -14736.99819

PM7_Dipole_Debye 0.97679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.219

PM7_LUMO_Energy_ev -0.157

PM7_COSMO_Area_square_ang 251.92

PM7_COSMO_Volue_cubic_ang 261.78

PM7_Electron_Affinity_ev 0.157

PM7_Ionization_Energy_ev 8.219

PM7_Energy_Gap_ev 8.062

PM7_Global_Hardness_ev 4.031

PM7_Global_Softness_ev 0.24807740014884644

PM7_Chemical_Potential_ev -4.188

PM7_Electronigativity_ev 4.188

PM7_Back_Donation_Energy_ev -1.00775

PM7_Electrophilicity_ev 2.1755574299181344

OPENEYE_Name 2-(5-methoxy-1~{H}-indol-3-yl)-~{N}-methyl-ethanamine

SMILES c1cc(cc2c1[nH]cc2CCNC)OC

Canonical_SMILES CNCCc1c[nH]c2c1cc(OC)cc2

InChI 1/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3

InChI_3D 1S/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3

AuxInfo 1/0/N:9,10,2,1,11,12,3,4,6,8,5,7,14,13,15/rA:31nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s6;s11;s4s7;s9s12;s8s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;4.5988,-3.3737,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.2861,-3.5373,0;

Duplicates ChEBI189635_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189635_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189635_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189635_p0.sdf

Formula	C₁₂H₁₆N₂O
MW	204.27
InChIKey	NFDDCRIHMZGWBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.3293
PSA	37.05
MR	62.1724
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.86454
PM7_Total_Energy_ev	-2356.7652
PM7_Electronic_Energy_ev	-14736.99819
PM7_Dipole_Debye	0.97679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.219
PM7_LUMO_Energy_ev	-0.157
PM7_COSMO_Area_square_ang	251.92
PM7_COSMO_Volue_cubic_ang	261.78
PM7_Electron_Affinity_ev	0.157
PM7_Ionization_Energy_ev	8.219
PM7_Energy_Gap_ev	8.062
PM7_Global_Hardness_ev	4.031
PM7_Global_Softness_ev	0.24807740014884644
PM7_Chemical_Potential_ev	-4.188
PM7_Electronigativity_ev	4.188
PM7_Back_Donation_Energy_ev	-1.00775
PM7_Electrophilicity_ev	2.1755574299181344
OPENEYE_Name	2-(5-methoxy-1~{H}-indol-3-yl)-~{N}-methyl-ethanamine
SMILES	c1cc(cc2c1[nH]cc2CCNC)OC
Canonical_SMILES	CNCCc1c[nH]c2c1cc(OC)cc2
InChI	1/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3
InChI_3D	1S/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3
AuxInfo	1/0/N:9,10,2,1,11,12,3,4,6,8,5,7,14,13,15/rA:31nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s6;s11;s4s7;s9s12;s8s10;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;4.5988,-3.3737,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.2861,-3.5373,0;
Duplicates	ChEBI189635_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189635_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189635_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189635_p0.sdf