CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190972_p7 (104840)

Formula C₁₇H₂₃N₂O

MW 271.38

InChIKey HGRHWEAUHXYNNP-VFOJGGBZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 1.9759

PSA 29.46

MR 86.6114

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.08299

PM7_Total_Energy_ev -3058.18113

PM7_Electronic_Energy_ev -23870.72261

PM7_Dipole_Debye 9.43226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.157

PM7_LUMO_Energy_ev -3.735

PM7_COSMO_Area_square_ang 307.33

PM7_COSMO_Volue_cubic_ang 375.44

PM7_Electron_Affinity_ev 3.735

PM7_Ionization_Energy_ev 11.157

PM7_Energy_Gap_ev 7.422

PM7_Global_Hardness_ev 3.711

PM7_Global_Softness_ev 0.2694691457828079

PM7_Chemical_Potential_ev -7.446

PM7_Electronigativity_ev 7.446

PM7_Back_Donation_Energy_ev -0.92775

PM7_Electrophilicity_ev 7.470077607113986

OPENEYE_Name diallyl-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]ammonium

SMILES c1cc(cc2c1[nH]cc2CC[NH+](CC=C)CC=C)OC

Canonical_SMILES COc1ccc2c(c1)c(CC[NH+](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/p+1/fC17H23N2O/h19H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;;6.266,-3.2169,0;3.5695,-5.811,0;5.5229,-2.5478,0;4.2387,-5.0679,0;-.8639,-1.5013,0;3.0028,-1.2636,0;4.5718,-2.8567,0;3.9297,-4.1168,0;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;6.7415,-3.0625,0;6.162,-3.706,0;3.724,-6.2865,0;3.0804,-5.707,0;5.6268,-2.0587,0;4.7277,-5.1718,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.4173,-2.3812,0;4.7263,-3.3323,0;4.4052,-3.9623,0;3.4541,-4.2713,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;

Duplicates ChEBI190972_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190972_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190972_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190972_p7.sdf

Formula	C₁₇H₂₃N₂O
MW	271.38
InChIKey	HGRHWEAUHXYNNP-VFOJGGBZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	1.9759
PSA	29.46
MR	86.6114
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.08299
PM7_Total_Energy_ev	-3058.18113
PM7_Electronic_Energy_ev	-23870.72261
PM7_Dipole_Debye	9.43226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.157
PM7_LUMO_Energy_ev	-3.735
PM7_COSMO_Area_square_ang	307.33
PM7_COSMO_Volue_cubic_ang	375.44
PM7_Electron_Affinity_ev	3.735
PM7_Ionization_Energy_ev	11.157
PM7_Energy_Gap_ev	7.422
PM7_Global_Hardness_ev	3.711
PM7_Global_Softness_ev	0.2694691457828079
PM7_Chemical_Potential_ev	-7.446
PM7_Electronigativity_ev	7.446
PM7_Back_Donation_Energy_ev	-0.92775
PM7_Electrophilicity_ev	7.470077607113986
OPENEYE_Name	diallyl-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]ammonium
SMILES	c1cc(cc2c1[nH]cc2CC[NH+](CC=C)CC=C)OC
Canonical_SMILES	COc1ccc2c(c1)c(CC[NH+](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/p+1/fC17H23N2O/h19H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;;6.266,-3.2169,0;3.5695,-5.811,0;5.5229,-2.5478,0;4.2387,-5.0679,0;-.8639,-1.5013,0;3.0028,-1.2636,0;4.5718,-2.8567,0;3.9297,-4.1168,0;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;6.7415,-3.0625,0;6.162,-3.706,0;3.724,-6.2865,0;3.0804,-5.707,0;5.6268,-2.0587,0;4.7277,-5.1718,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.4173,-2.3812,0;4.7263,-3.3323,0;4.4052,-3.9623,0;3.4541,-4.2713,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;
Duplicates	ChEBI190972_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190972_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190972_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190972_p7.sdf