CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190972_p0 (104839)

Formula C₁₇H₂₂N₂O

MW 270.37

InChIKey HGRHWEAUHXYNNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 3.393

PSA 28.26

MR 85.3537

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.48564

PM7_Total_Energy_ev -3050.40046

PM7_Electronic_Energy_ev -22962.30913

PM7_Dipole_Debye 2.32141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.026

PM7_LUMO_Energy_ev 0.013

PM7_COSMO_Area_square_ang 313.49

PM7_COSMO_Volue_cubic_ang 380.35

PM7_Electron_Affinity_ev -0.013

PM7_Ionization_Energy_ev 8.026

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.0065

PM7_Electronigativity_ev 4.0065

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 1.9967710225152382

OPENEYE_Name ~{N}-allyl-~{N}-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]prop-2-en-1-amine

SMILES c1cc(cc2c1[nH]cc2CCN(CC=C)CC=C)OC

Canonical_SMILES COc1ccc2c(c1)c(CCN(CC=C)CC=C)c[nH]2

InChI 1/C17H22N2O/c1-4-9-19(10-5-2)11-8-14-13-18-17-7-6-15(20-3)12-16(14)17/h4-7,12-13,18H,1-2,8-11H2,3H3

InChI_3D 1S/C17H22N2O/c1-4-9-19(10-5-2)11-8-14-13-18-17-7-6-15(20-3)12-16(14)17/h4-7,12-13,18H,1-2,8-11H2,3H3

AuxInfo 1/0/N:9,10,13,11,12,2,1,14,15,16,17,3,4,6,8,5,7,18,19,20/E:(1,2)(4,5)(9,10)/rA:42nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;d9;d10;;s6;s11;s12;s14;s4s7;s15s16s17;s8s13;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/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;;2.5913,-5.603,0;6.2462,-2.8385,0;2.2824,-4.6519,0;5.577,-3.5816,0;-.8639,-1.5013,0;3.0028,-1.2636,0;2.9515,-3.9088,0;4.5988,-3.3737,0;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;2.2568,-5.9746,0;3.0804,-5.707,0;6.7352,-2.9425,0;6.0917,-2.363,0;1.7933,-4.548,0;5.7315,-4.0572,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.3231,-4.2434,0;2.58,-3.5742,0;4.7028,-2.8846,0;4.4949,-3.8627,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;

Duplicates ChEBI190972_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190972_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190972_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190972_p0.sdf

Formula	C₁₇H₂₂N₂O
MW	270.37
InChIKey	HGRHWEAUHXYNNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	3.393
PSA	28.26
MR	85.3537
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.48564
PM7_Total_Energy_ev	-3050.40046
PM7_Electronic_Energy_ev	-22962.30913
PM7_Dipole_Debye	2.32141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.026
PM7_LUMO_Energy_ev	0.013
PM7_COSMO_Area_square_ang	313.49
PM7_COSMO_Volue_cubic_ang	380.35
PM7_Electron_Affinity_ev	-0.013
PM7_Ionization_Energy_ev	8.026
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.0065
PM7_Electronigativity_ev	4.0065
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	1.9967710225152382
OPENEYE_Name	~{N}-allyl-~{N}-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]prop-2-en-1-amine
SMILES	c1cc(cc2c1[nH]cc2CCN(CC=C)CC=C)OC
Canonical_SMILES	COc1ccc2c(c1)c(CCN(CC=C)CC=C)c[nH]2
InChI	1/C17H22N2O/c1-4-9-19(10-5-2)11-8-14-13-18-17-7-6-15(20-3)12-16(14)17/h4-7,12-13,18H,1-2,8-11H2,3H3
InChI_3D	1S/C17H22N2O/c1-4-9-19(10-5-2)11-8-14-13-18-17-7-6-15(20-3)12-16(14)17/h4-7,12-13,18H,1-2,8-11H2,3H3
AuxInfo	1/0/N:9,10,13,11,12,2,1,14,15,16,17,3,4,6,8,5,7,18,19,20/E:(1,2)(4,5)(9,10)/rA:42nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;d9;d10;;s6;s11;s12;s14;s4s7;s15s16s17;s8s13;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/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;;2.5913,-5.603,0;6.2462,-2.8385,0;2.2824,-4.6519,0;5.577,-3.5816,0;-.8639,-1.5013,0;3.0028,-1.2636,0;2.9515,-3.9088,0;4.5988,-3.3737,0;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;2.2568,-5.9746,0;3.0804,-5.707,0;6.7352,-2.9425,0;6.0917,-2.363,0;1.7933,-4.548,0;5.7315,-4.0572,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.3231,-4.2434,0;2.58,-3.5742,0;4.7028,-2.8846,0;4.4949,-3.8627,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;
Duplicates	ChEBI190972_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190972_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190972_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190972_p0.sdf