CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198826_p0 (2541761)

Formula C₂₃H₂₃N₃O₂

MW 373.45

InChIKey SPDSJGMLXZNCKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.4893

PSA 65.46

MR 113.119

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.622

PM7_Total_Energy_ev -4283.87208

PM7_Electronic_Energy_ev -34094.38095

PM7_Dipole_Debye 3.15779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 407.99

PM7_COSMO_Volue_cubic_ang 454.31

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 2.563460742305371

OPENEYE_Name [4-[(2-hydroxyethylamino)methyl]phenyl]-[4-(4-pyridyl)indolin-1-yl]methanone

SMILES c1cc(c2c(c1)N(CC2)C(=O)c3ccc(cc3)CNCCO)c4ccncc4

Canonical_SMILES OCCNCc1ccc(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

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

AuxInfo 1/0/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)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;8.9463,4.4167,0;9.2553,5.3678,0;.8664,-3.5082,0;2.6938,1.3169,0;8.6373,3.4657,0;2.3337,3.0111,0;9.5643,6.3189,0;-.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;9.4218,4.2622,0;8.4708,4.5712,0;8.7798,5.5223,0;9.7309,5.2133,0;8.9719,3.0941,0;9.2298,6.6904,0;

Duplicates CHEMBL5198826_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198826_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198826_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198826_p0.sdf

Formula	C₂₃H₂₃N₃O₂
MW	373.45
InChIKey	SPDSJGMLXZNCKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.4893
PSA	65.46
MR	113.119
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.622
PM7_Total_Energy_ev	-4283.87208
PM7_Electronic_Energy_ev	-34094.38095
PM7_Dipole_Debye	3.15779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	407.99
PM7_COSMO_Volue_cubic_ang	454.31
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	2.563460742305371
OPENEYE_Name	[4-[(2-hydroxyethylamino)methyl]phenyl]-[4-(4-pyridyl)indolin-1-yl]methanone
SMILES	c1cc(c2c(c1)N(CC2)C(=O)c3ccc(cc3)CNCCO)c4ccncc4
Canonical_SMILES	OCCNCc1ccc(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
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
AuxInfo	1/0/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)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;8.9463,4.4167,0;9.2553,5.3678,0;.8664,-3.5082,0;2.6938,1.3169,0;8.6373,3.4657,0;2.3337,3.0111,0;9.5643,6.3189,0;-.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;9.4218,4.2622,0;8.4708,4.5712,0;8.7798,5.5223,0;9.7309,5.2133,0;8.9719,3.0941,0;9.2298,6.6904,0;
Duplicates	CHEMBL5198826_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198826_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198826_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198826_p0.sdf