CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188062_p7 (2530000)

Formula C₂₀H₂₄N₃O₂

MW 338.43

InChIKey LUZKQEWDQDROOV-CAZMTPHENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 2.3842

PSA 70.73

MR 102.071

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.34103

PM7_Total_Energy_ev -3922.79142

PM7_Electronic_Energy_ev -29121.12053

PM7_Dipole_Debye 8.67635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.839

PM7_LUMO_Energy_ev -3.663

PM7_COSMO_Area_square_ang 393.51

PM7_COSMO_Volue_cubic_ang 423.98

PM7_Electron_Affinity_ev 3.663

PM7_Ionization_Energy_ev 10.839

PM7_Energy_Gap_ev 7.176

PM7_Global_Hardness_ev 3.588

PM7_Global_Softness_ev 0.2787068004459309

PM7_Chemical_Potential_ev -7.251

PM7_Electronigativity_ev 7.251

PM7_Back_Donation_Energy_ev -0.897

PM7_Electrophilicity_ev 7.326783862876254

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

SMILES c1ccc(cc1)NC(=O)CC[NH2+]CCc2c[nH]c3c2cc(cc3)OC

Canonical_SMILES COc1ccc2c(c1)c(CC[NH2+]CCC(=O)Nc1ccccc1)c[nH]2

InChI 1/C20H23N3O2/c1-25-17-7-8-19-18(13-17)15(14-22-19)9-11-21-12-10-20(24)23-16-5-3-2-4-6-16/h2-8,13-14,21-22H,9-12H2,1H3,(H,23,24)/p+1/fC20H24N3O2/h21,23H/q+1

InChI_3D 1S/C20H23N3O2/c1-25-17-7-8-19-18(13-17)15(14-22-19)9-11-21-12-10-20(24)23-16-5-3-2-4-6-16/h2-8,13-14,21-22H,9-12H2,1H3,(H,23,24)/p+1

AuxInfo 1/1/N:16,1,2,3,5,6,7,4,17,18,19,20,8,9,11,13,14,10,12,15,23,21,22,24,25/E:(3,4)(5,6)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;d9s10;s4d10;d5s6;s7d8;;;s11;s15;s17;s18;s9s12;s13s15;s19s20;d15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;/rC:6.4559,-9.09,0;5.4771,-8.8849,0;7.1272,-8.3488,0;.868,1.5138,0;5.1665,-7.9289,0;6.8166,-7.3928,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.8347,-7.178,0;;4.5476,-6.0189,0;-.8639,-1.5013,0;3.0028,-1.2636,0;4.2387,-5.0679,0;3.3117,-2.2146,0;3.9297,-4.1168,0;2.6938,1.3169,0;5.5258,-6.2269,0;3.6207,-3.1657,0;3.8785,-6.762,0;-.8653,-.5013,0;6.6104,-9.5655,0;5.1431,-9.2569,0;7.6161,-8.4535,0;.868,2.0138,0;4.6772,-7.8263,0;7.1523,-7.0222,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7631,-5.2223,0;4.7142,-4.9134,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4541,-4.2713,0;4.4052,-3.9623,0;2.8483,1.7924,0;5.8603,-5.8553,0;4.0962,-3.0112,0;3.1452,-3.3202,0;

Duplicates CHEMBL5188062_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188062_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188062_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188062_p7.sdf

Formula	C₂₀H₂₄N₃O₂
MW	338.43
InChIKey	LUZKQEWDQDROOV-CAZMTPHENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	2.3842
PSA	70.73
MR	102.071
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.34103
PM7_Total_Energy_ev	-3922.79142
PM7_Electronic_Energy_ev	-29121.12053
PM7_Dipole_Debye	8.67635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.839
PM7_LUMO_Energy_ev	-3.663
PM7_COSMO_Area_square_ang	393.51
PM7_COSMO_Volue_cubic_ang	423.98
PM7_Electron_Affinity_ev	3.663
PM7_Ionization_Energy_ev	10.839
PM7_Energy_Gap_ev	7.176
PM7_Global_Hardness_ev	3.588
PM7_Global_Softness_ev	0.2787068004459309
PM7_Chemical_Potential_ev	-7.251
PM7_Electronigativity_ev	7.251
PM7_Back_Donation_Energy_ev	-0.897
PM7_Electrophilicity_ev	7.326783862876254
OPENEYE_Name	(3-anilino-3-oxo-propyl)-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]ammonium
SMILES	c1ccc(cc1)NC(=O)CC[NH2+]CCc2c[nH]c3c2cc(cc3)OC
Canonical_SMILES	COc1ccc2c(c1)c(CC[NH2+]CCC(=O)Nc1ccccc1)c[nH]2
InChI	1/C20H23N3O2/c1-25-17-7-8-19-18(13-17)15(14-22-19)9-11-21-12-10-20(24)23-16-5-3-2-4-6-16/h2-8,13-14,21-22H,9-12H2,1H3,(H,23,24)/p+1/fC20H24N3O2/h21,23H/q+1
InChI_3D	1S/C20H23N3O2/c1-25-17-7-8-19-18(13-17)15(14-22-19)9-11-21-12-10-20(24)23-16-5-3-2-4-6-16/h2-8,13-14,21-22H,9-12H2,1H3,(H,23,24)/p+1
AuxInfo	1/1/N:16,1,2,3,5,6,7,4,17,18,19,20,8,9,11,13,14,10,12,15,23,21,22,24,25/E:(3,4)(5,6)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;d9s10;s4d10;d5s6;s7d8;;;s11;s15;s17;s18;s9s12;s13s15;s19s20;d15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;/rC:6.4559,-9.09,0;5.4771,-8.8849,0;7.1272,-8.3488,0;.868,1.5138,0;5.1665,-7.9289,0;6.8166,-7.3928,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.8347,-7.178,0;;4.5476,-6.0189,0;-.8639,-1.5013,0;3.0028,-1.2636,0;4.2387,-5.0679,0;3.3117,-2.2146,0;3.9297,-4.1168,0;2.6938,1.3169,0;5.5258,-6.2269,0;3.6207,-3.1657,0;3.8785,-6.762,0;-.8653,-.5013,0;6.6104,-9.5655,0;5.1431,-9.2569,0;7.6161,-8.4535,0;.868,2.0138,0;4.6772,-7.8263,0;7.1523,-7.0222,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7631,-5.2223,0;4.7142,-4.9134,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4541,-4.2713,0;4.4052,-3.9623,0;2.8483,1.7924,0;5.8603,-5.8553,0;4.0962,-3.0112,0;3.1452,-3.3202,0;
Duplicates	CHEMBL5188062_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188062_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188062_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188062_p7.sdf