CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198702_p0 (2541626)

Formula C₂₅H₂₃N₃O₃

MW 413.48

InChIKey PGJDJNFDJIIPKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 4.2355

PSA 78.6

MR 122.891

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.45418

PM7_Total_Energy_ev -4823.97338

PM7_Electronic_Energy_ev -39346.66581

PM7_Dipole_Debye 4.38658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 436.41

PM7_COSMO_Volue_cubic_ang 488.78

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 2.840642676448267

OPENEYE_Name [4-(1,3-benzoxazol-5-yl)indolin-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone

SMILES c1cc(c2c(c1)N(CC2)C(=O)c3ccc(cc3)CNCCO)c4ccc5c(c4)nco5

Canonical_SMILES OCCNCc1ccc(cc1)C(=O)N1CCc2c1cccc2c1ccc2c(c1)nco2

InChI 1/C25H23N3O3/c29-13-11-26-15-17-4-6-18(7-5-17)25(30)28-12-10-21-20(2-1-3-23(21)28)19-8-9-24-22(14-19)27-16-31-24/h1-9,14,16,26,29H,10-13,15H2

InChI_3D 1S/C25H23N3O3/c29-13-11-26-15-17-4-6-18(7-5-17)25(30)28-12-10-21-20(2-1-3-23(21)28)19-8-9-24-22(14-19)27-16-31-24/h1-9,14,16,26,29H,10-13,15H2

AuxInfo 1/0/N:1,2,8,6,7,4,5,3,9,21,24,22,25,10,23,11,16,14,12,13,15,17,18,19,20,28,26,27,31,29,30/E:(4,5)(6,7)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;;;s3d10;s2s12;s4d5;d13;s6d7;s10;d8s15;s9d17;s14;s15;s21;s16;;s24;d11s17;s18s20s22;s23s24;d20;s11s19;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s31;/rC:0,1.0058,0;;1.7375,-2.0024,0;5.0208,3.5838,0;5.3816,1.8867,0;6.004,3.7928,0;6.3648,2.0957,0;.868,1.5138,0;1.7415,-3.0081,0;.0014,-1.9989,0;-.3465,-4.5922,0;.8675,-1.4978,0;.868,-.4978,0;4.7146,2.6318,0;1.736,-.0012,0;6.681,3.0498,0;-.0045,-2.9989,0;1.736,1.0058,0;.8666,-3.5041,0;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;-.7543,-3.6713,0;2.6938,1.3169,0;8.6373,3.4657,0;2.3337,3.0111,0;.6552,-4.4887,0;9.5643,6.3189,0;-.4337,1.2545,0;-.4327,-.2506,0;2.1703,-1.752,0;4.6857,3.9549,0;5.2264,1.4114,0;6.1571,4.2688,0;6.6983,1.7232,0;.868,2.0138,0;2.174,-3.259,0;-.431,-1.7478,0;-.5973,-5.0247,0;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 CHEMBL5198702_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198702_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198702_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198702_p0.sdf

Formula	C₂₅H₂₃N₃O₃
MW	413.48
InChIKey	PGJDJNFDJIIPKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	4.2355
PSA	78.6
MR	122.891
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.45418
PM7_Total_Energy_ev	-4823.97338
PM7_Electronic_Energy_ev	-39346.66581
PM7_Dipole_Debye	4.38658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	436.41
PM7_COSMO_Volue_cubic_ang	488.78
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	2.840642676448267
OPENEYE_Name	[4-(1,3-benzoxazol-5-yl)indolin-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone
SMILES	c1cc(c2c(c1)N(CC2)C(=O)c3ccc(cc3)CNCCO)c4ccc5c(c4)nco5
Canonical_SMILES	OCCNCc1ccc(cc1)C(=O)N1CCc2c1cccc2c1ccc2c(c1)nco2
InChI	1/C25H23N3O3/c29-13-11-26-15-17-4-6-18(7-5-17)25(30)28-12-10-21-20(2-1-3-23(21)28)19-8-9-24-22(14-19)27-16-31-24/h1-9,14,16,26,29H,10-13,15H2
InChI_3D	1S/C25H23N3O3/c29-13-11-26-15-17-4-6-18(7-5-17)25(30)28-12-10-21-20(2-1-3-23(21)28)19-8-9-24-22(14-19)27-16-31-24/h1-9,14,16,26,29H,10-13,15H2
AuxInfo	1/0/N:1,2,8,6,7,4,5,3,9,21,24,22,25,10,23,11,16,14,12,13,15,17,18,19,20,28,26,27,31,29,30/E:(4,5)(6,7)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;;;s3d10;s2s12;s4d5;d13;s6d7;s10;d8s15;s9d17;s14;s15;s21;s16;;s24;d11s17;s18s20s22;s23s24;d20;s11s19;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s31;/rC:0,1.0058,0;;1.7375,-2.0024,0;5.0208,3.5838,0;5.3816,1.8867,0;6.004,3.7928,0;6.3648,2.0957,0;.868,1.5138,0;1.7415,-3.0081,0;.0014,-1.9989,0;-.3465,-4.5922,0;.8675,-1.4978,0;.868,-.4978,0;4.7146,2.6318,0;1.736,-.0012,0;6.681,3.0498,0;-.0045,-2.9989,0;1.736,1.0058,0;.8666,-3.5041,0;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;-.7543,-3.6713,0;2.6938,1.3169,0;8.6373,3.4657,0;2.3337,3.0111,0;.6552,-4.4887,0;9.5643,6.3189,0;-.4337,1.2545,0;-.4327,-.2506,0;2.1703,-1.752,0;4.6857,3.9549,0;5.2264,1.4114,0;6.1571,4.2688,0;6.6983,1.7232,0;.868,2.0138,0;2.174,-3.259,0;-.431,-1.7478,0;-.5973,-5.0247,0;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	CHEMBL5198702_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198702_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198702_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198702_p0.sdf