CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100104 (107)

Formula C₂₀H₂₂N₂O₂

MW 322.41

InChIKey UAWFDXYDMQQZPT-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.0987

PSA 43.26

MR 96.9627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.37319

PM7_Total_Energy_ev -3715.99175

PM7_Electronic_Energy_ev -30251.31055

PM7_Dipole_Debye 4.15117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.271

PM7_LUMO_Energy_ev -0.391

PM7_COSMO_Area_square_ang 335.82

PM7_COSMO_Volue_cubic_ang 408.13

PM7_Electron_Affinity_ev 0.391

PM7_Ionization_Energy_ev 8.271

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -4.331

PM7_Electronigativity_ev 4.331

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 2.3804011421319795

OPENEYE_Name ~{N}-[2-(4-methoxy-1-phenyl-indol-2-yl)ethyl]propanamide

SMILES c1ccc(cc1)n2c3cccc(c3cc2CCNC(=O)CC)OC

Canonical_SMILES CCC(=O)NCCc1cc2c(n1c1ccccc1)cccc2OC

InChI 1/C20H22N2O2/c1-3-20(23)21-13-12-16-14-17-18(10-7-11-19(17)24-2)22(16)15-8-5-4-6-9-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H22N2O2/c1-3-20(23)21-13-12-16-14-17-18(10-7-11-19(17)24-2)22(16)15-8-5-4-6-9-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)

AuxInfo 1/1/N:16,17,19,1,2,3,4,6,7,5,8,18,20,9,12,14,10,11,13,15,22,21,23,24/E:(5,6)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s9;s5d10;d6s7;d8s10;d9;;;;s14;s15s16;s18;s11s12s14;s15s20;d15;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:3.624,4.18,0;4.2953,3.4388,0;2.6453,3.9749,0;0,1.0058,0;.868,1.5138,0;3.9847,2.4828,0;2.3346,3.0189,0;;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.0028,2.268,0;.868,-.4978,0;3.2858,.5023,0;5.152,-1.9976,0;5.1521,-3.9976,0;.0012,-1.9973,0;4.2858,.5024,0;5.152,-2.9976,0;4.2859,-.4976,0;2.6938,1.3169,0;4.2859,-1.4976,0;6.018,-1.4975,0;.8675,-1.4978,0;3.7785,4.6555,0;4.7843,3.5434,0;2.3112,4.3469,0;-.4337,1.2545,0;.868,2.0138,0;4.3204,2.1122,0;1.8453,2.9164,0;-.4327,-.2506,0;2.8483,-.788,0;5.6521,-3.9976,0;4.6521,-3.9976,0;5.1521,-4.4976,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;4.7858,.5024,0;4.2858,1.0024,0;5.652,-2.9976,0;4.652,-2.9976,0;4.7859,-.4976,0;3.7859,-.4977,0;3.8529,-1.7477,0;

Duplicates CHEMBL100104

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100104.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100104.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100104.sdf

Formula	C₂₀H₂₂N₂O₂
MW	322.41
InChIKey	UAWFDXYDMQQZPT-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.0987
PSA	43.26
MR	96.9627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.37319
PM7_Total_Energy_ev	-3715.99175
PM7_Electronic_Energy_ev	-30251.31055
PM7_Dipole_Debye	4.15117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.271
PM7_LUMO_Energy_ev	-0.391
PM7_COSMO_Area_square_ang	335.82
PM7_COSMO_Volue_cubic_ang	408.13
PM7_Electron_Affinity_ev	0.391
PM7_Ionization_Energy_ev	8.271
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-4.331
PM7_Electronigativity_ev	4.331
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	2.3804011421319795
OPENEYE_Name	~{N}-[2-(4-methoxy-1-phenyl-indol-2-yl)ethyl]propanamide
SMILES	c1ccc(cc1)n2c3cccc(c3cc2CCNC(=O)CC)OC
Canonical_SMILES	CCC(=O)NCCc1cc2c(n1c1ccccc1)cccc2OC
InChI	1/C20H22N2O2/c1-3-20(23)21-13-12-16-14-17-18(10-7-11-19(17)24-2)22(16)15-8-5-4-6-9-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H22N2O2/c1-3-20(23)21-13-12-16-14-17-18(10-7-11-19(17)24-2)22(16)15-8-5-4-6-9-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)
AuxInfo	1/1/N:16,17,19,1,2,3,4,6,7,5,8,18,20,9,12,14,10,11,13,15,22,21,23,24/E:(5,6)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s9;s5d10;d6s7;d8s10;d9;;;;s14;s15s16;s18;s11s12s14;s15s20;d15;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:3.624,4.18,0;4.2953,3.4388,0;2.6453,3.9749,0;0,1.0058,0;.868,1.5138,0;3.9847,2.4828,0;2.3346,3.0189,0;;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.0028,2.268,0;.868,-.4978,0;3.2858,.5023,0;5.152,-1.9976,0;5.1521,-3.9976,0;.0012,-1.9973,0;4.2858,.5024,0;5.152,-2.9976,0;4.2859,-.4976,0;2.6938,1.3169,0;4.2859,-1.4976,0;6.018,-1.4975,0;.8675,-1.4978,0;3.7785,4.6555,0;4.7843,3.5434,0;2.3112,4.3469,0;-.4337,1.2545,0;.868,2.0138,0;4.3204,2.1122,0;1.8453,2.9164,0;-.4327,-.2506,0;2.8483,-.788,0;5.6521,-3.9976,0;4.6521,-3.9976,0;5.1521,-4.4976,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;4.7858,.5024,0;4.2858,1.0024,0;5.652,-2.9976,0;4.652,-2.9976,0;4.7859,-.4976,0;3.7859,-.4977,0;3.8529,-1.7477,0;
Duplicates	CHEMBL100104
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100104.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100104.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100104.sdf