CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198826_p7 (2541762)

Formula C₂₃H₂₄N₃O₂

MW 374.46

InChIKey SPDSJGMLXZNCKS-HCABAMARNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.0722

PSA 70.04

MR 114.377

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.86389

PM7_Total_Energy_ev -4290.72355

PM7_Electronic_Energy_ev -34400.97583

PM7_Dipole_Debye 26.92454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.738

PM7_LUMO_Energy_ev -4.443

PM7_COSMO_Area_square_ang 410.67

PM7_COSMO_Volue_cubic_ang 456.86

PM7_Electron_Affinity_ev 4.443

PM7_Ionization_Energy_ev 10.738

PM7_Energy_Gap_ev 6.295

PM7_Global_Hardness_ev 3.1475

PM7_Global_Softness_ev 0.3177124702144559

PM7_Chemical_Potential_ev -7.5905

PM7_Electronigativity_ev 7.5905

PM7_Back_Donation_Energy_ev -0.786875

PM7_Electrophilicity_ev 9.152611636219222

OPENEYE_Name 2-hydroxyethyl-[[4-[4-(4-pyridyl)indoline-1-carbonyl]phenyl]methyl]ammonium

SMILES c1cc(c2c(c1)N(CC2)C(=O)c3ccc(cc3)C[NH2+]CCO)c4ccncc4

Canonical_SMILES OCC[NH2+]Cc1ccc(cc1)C(=O)N1CCc2c1cccc2c1ccncc1

InChI 1/C23H23N3O2/c27-15-13-25-16-17-4-6-19(7-5-17)23(28)26-14-10-21-20(2-1-3-22(21)26)18-8-11-24-12-9-18/h1-9,11-12,25,27H,10,13-16H2/p+1/fC23H24N3O2/h25H/q+1

InChI_3D 1S/C23H23N3O2/c27-15-13-25-16-17-4-6-19(7-5-17)23(28)26-14-10-21-20(2-1-3-22(21)26)18-8-11-24-12-9-18/h1-9,11-12,25,27H,10,13-16H2/p+1

AuxInfo 1/1/N:1,2,7,5,6,3,4,8,9,19,10,11,22,20,23,21,16,13,14,12,15,17,18,24,26,25,28,27/E:(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;d8;s9;s2;s8d9s12;s3d4;d12;s5d6;d7s15;s14;s15;s19;s16;;s22;s10d11;s17s18s20;s21s22;d18;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;s26;/rC:0,1.0058,0;;5.0208,3.5838,0;5.3816,1.8867,0;6.004,3.7928,0;6.3648,2.0957,0;.868,1.5138,0;1.7347,-1.9958,0;-.0003,-1.9948,0;1.7342,-3.001,0;-.0008,-3,0;.868,-.4978,0;.8675,-1.4978,0;4.7146,2.6318,0;1.736,-.0012,0;6.681,3.0498,0;1.736,1.0058,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;7.6592,3.2578,0;9.6155,3.6736,0;10.5936,3.8815,0;.8664,-3.5082,0;2.6938,1.3169,0;8.6373,3.4657,0;2.3337,3.0111,0;11.5717,4.0895,0;-.4337,1.2545,0;-.4327,-.2506,0;4.6857,3.9549,0;5.2264,1.4114,0;6.1571,4.2688,0;6.6983,1.7232,0;.868,2.0138,0;2.1675,-1.7453,0;-.4328,-1.744,0;2.1678,-3.2499,0;-.4347,-3.2485,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;7.5552,3.7468,0;7.7631,2.7687,0;9.7194,3.1845,0;9.5115,4.1627,0;10.4896,4.3706,0;10.6976,3.3925,0;8.5333,3.9548,0;11.7262,4.565,0;8.7413,2.9766,0;

Duplicates CHEMBL5198826_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198826_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198826_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198826_p7.sdf

Formula	C₂₃H₂₄N₃O₂
MW	374.46
InChIKey	SPDSJGMLXZNCKS-HCABAMARNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.0722
PSA	70.04
MR	114.377
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.86389
PM7_Total_Energy_ev	-4290.72355
PM7_Electronic_Energy_ev	-34400.97583
PM7_Dipole_Debye	26.92454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.738
PM7_LUMO_Energy_ev	-4.443
PM7_COSMO_Area_square_ang	410.67
PM7_COSMO_Volue_cubic_ang	456.86
PM7_Electron_Affinity_ev	4.443
PM7_Ionization_Energy_ev	10.738
PM7_Energy_Gap_ev	6.295
PM7_Global_Hardness_ev	3.1475
PM7_Global_Softness_ev	0.3177124702144559
PM7_Chemical_Potential_ev	-7.5905
PM7_Electronigativity_ev	7.5905
PM7_Back_Donation_Energy_ev	-0.786875
PM7_Electrophilicity_ev	9.152611636219222
OPENEYE_Name	2-hydroxyethyl-[[4-[4-(4-pyridyl)indoline-1-carbonyl]phenyl]methyl]ammonium
SMILES	c1cc(c2c(c1)N(CC2)C(=O)c3ccc(cc3)C[NH2+]CCO)c4ccncc4
Canonical_SMILES	OCC[NH2+]Cc1ccc(cc1)C(=O)N1CCc2c1cccc2c1ccncc1
InChI	1/C23H23N3O2/c27-15-13-25-16-17-4-6-19(7-5-17)23(28)26-14-10-21-20(2-1-3-22(21)26)18-8-11-24-12-9-18/h1-9,11-12,25,27H,10,13-16H2/p+1/fC23H24N3O2/h25H/q+1
InChI_3D	1S/C23H23N3O2/c27-15-13-25-16-17-4-6-19(7-5-17)23(28)26-14-10-21-20(2-1-3-22(21)26)18-8-11-24-12-9-18/h1-9,11-12,25,27H,10,13-16H2/p+1
AuxInfo	1/1/N:1,2,7,5,6,3,4,8,9,19,10,11,22,20,23,21,16,13,14,12,15,17,18,24,26,25,28,27/E:(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;d8;s9;s2;s8d9s12;s3d4;d12;s5d6;d7s15;s14;s15;s19;s16;;s22;s10d11;s17s18s20;s21s22;d18;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;s26;/rC:0,1.0058,0;;5.0208,3.5838,0;5.3816,1.8867,0;6.004,3.7928,0;6.3648,2.0957,0;.868,1.5138,0;1.7347,-1.9958,0;-.0003,-1.9948,0;1.7342,-3.001,0;-.0008,-3,0;.868,-.4978,0;.8675,-1.4978,0;4.7146,2.6318,0;1.736,-.0012,0;6.681,3.0498,0;1.736,1.0058,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;7.6592,3.2578,0;9.6155,3.6736,0;10.5936,3.8815,0;.8664,-3.5082,0;2.6938,1.3169,0;8.6373,3.4657,0;2.3337,3.0111,0;11.5717,4.0895,0;-.4337,1.2545,0;-.4327,-.2506,0;4.6857,3.9549,0;5.2264,1.4114,0;6.1571,4.2688,0;6.6983,1.7232,0;.868,2.0138,0;2.1675,-1.7453,0;-.4328,-1.744,0;2.1678,-3.2499,0;-.4347,-3.2485,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;7.5552,3.7468,0;7.7631,2.7687,0;9.7194,3.1845,0;9.5115,4.1627,0;10.4896,4.3706,0;10.6976,3.3925,0;8.5333,3.9548,0;11.7262,4.565,0;8.7413,2.9766,0;
Duplicates	CHEMBL5198826_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198826_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198826_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198826_p7.sdf