CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190326 (2532530)

Formula C₂₅H₂₃N₅O₃

MW 441.49

InChIKey VBOUTYPASFYEAS-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 4.5973

PSA 92.37

MR 128.722

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.49192

PM7_Total_Energy_ev -5195.59324

PM7_Electronic_Energy_ev -45497.45605

PM7_Dipole_Debye 6.05635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.548

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 436.36

PM7_COSMO_Volue_cubic_ang 502.92

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 7.548

PM7_Energy_Gap_ev 6.594

PM7_Global_Hardness_ev 3.297

PM7_Global_Softness_ev 0.3033060357901122

PM7_Chemical_Potential_ev -4.251

PM7_Electronigativity_ev 4.251

PM7_Back_Donation_Energy_ev -0.82425

PM7_Electrophilicity_ev 2.740521838034577

OPENEYE_Name 7-[[2-(4-morpholinoanilino)-5~{H}-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]indan-1-one

SMILES c1cc2c(c(c1)Oc3c4c(cc[nH]4)nc(n3)Nc5ccc(cc5)N6CCOCC6)C(=O)CC2

Canonical_SMILES O=C1CCc2c1c(ccc2)Oc1nc(Nc2ccc(cc2)N2CCOCC2)nc2c1[nH]cc2

InChI 1/C25H23N5O3/c31-20-9-4-16-2-1-3-21(22(16)20)33-24-23-19(10-11-26-23)28-25(29-24)27-17-5-7-18(8-6-17)30-12-14-32-15-13-30/h1-3,5-8,10-11,26H,4,9,12-15H2,(H,27,28,29)/f/h27H

InChI_3D 1S/C25H23N5O3/c31-20-9-4-16-2-1-3-21(22(16)20)33-24-23-19(10-11-26-23)28-25(29-24)27-17-5-7-18(8-6-17)30-12-14-32-15-13-30/h1-3,5-8,10-11,26H,4,9,12-15H2,(H,27,28,29)

AuxInfo 1/1/N:1,2,7,20,5,6,3,4,21,8,9,22,23,24,25,11,15,14,12,19,16,10,13,17,18,28,30,26,27,29,31,32,33/E:(5,6)(7,8)(12,13)(14,15)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;;s2d10;s8;d12;s3d4;s5d6;d7s10;s13;;s10;s11;s19s20;;;s22;s23;s12d18;d17s18;s9s13;s14s22s23;s15s18;d19;s24s25;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s30;/rC:-4.4281,3.3255,0;-4.4345,4.3311,0;-2.6881,-2.7003,0;-4.4231,-2.7027,0;-2.6895,-1.6951,0;-4.4245,-1.6975,0;-3.5567,2.8231,0;;.592,.8148,0;-2.6885,4.3263,0;-3.5609,4.8294,0;-.9578,.3113,0;-.9578,1.3184,0;-3.5549,-3.199,0;-3.5577,-1.1886,0;-2.6918,3.3263,0;-1.8258,1.8263,0;-2.6938,.3126,0;-1.9403,5.0006,0;-3.3519,5.8145,0;-2.3505,5.9204,0;-4.4203,-4.6977,0;-2.6853,-4.6953,0;-4.4189,-5.7029,0;-2.6839,-5.7005,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;-3.5535,-4.199,0;-3.5591,-.1886,0;-.9621,4.7932,0;-3.5507,-6.2094,0;-1.8258,2.8263,0;-4.8602,3.074,0;-4.8676,4.5809,0;-2.2551,-2.9503,0;-4.8554,-2.954,0;-2.2561,-1.4458,0;-4.8586,-1.4494,0;-3.5558,2.3231,0;.1545,-.4755,0;1.092,.8148,0;-3.8492,5.8665,0;-3.3522,6.3145,0;-2.4548,6.4094,0;-1.8751,6.0752,0;-4.5911,-4.2278,0;-4.9127,-4.7848,0;-2.1927,-4.781,0;-2.5159,-4.2249,0;-4.9113,-5.6158,0;-4.5911,-6.1723,0;-2.5104,-6.1694,0;-2.1918,-5.612,0;.1545,2.1049,0;-3.9925,.0608,0;

Duplicates CHEMBL5190326

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190326.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190326.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190326.sdf

Formula	C₂₅H₂₃N₅O₃
MW	441.49
InChIKey	VBOUTYPASFYEAS-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	4.5973
PSA	92.37
MR	128.722
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.49192
PM7_Total_Energy_ev	-5195.59324
PM7_Electronic_Energy_ev	-45497.45605
PM7_Dipole_Debye	6.05635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.548
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	436.36
PM7_COSMO_Volue_cubic_ang	502.92
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	7.548
PM7_Energy_Gap_ev	6.594
PM7_Global_Hardness_ev	3.297
PM7_Global_Softness_ev	0.3033060357901122
PM7_Chemical_Potential_ev	-4.251
PM7_Electronigativity_ev	4.251
PM7_Back_Donation_Energy_ev	-0.82425
PM7_Electrophilicity_ev	2.740521838034577
OPENEYE_Name	7-[[2-(4-morpholinoanilino)-5~{H}-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]indan-1-one
SMILES	c1cc2c(c(c1)Oc3c4c(cc[nH]4)nc(n3)Nc5ccc(cc5)N6CCOCC6)C(=O)CC2
Canonical_SMILES	O=C1CCc2c1c(ccc2)Oc1nc(Nc2ccc(cc2)N2CCOCC2)nc2c1[nH]cc2
InChI	1/C25H23N5O3/c31-20-9-4-16-2-1-3-21(22(16)20)33-24-23-19(10-11-26-23)28-25(29-24)27-17-5-7-18(8-6-17)30-12-14-32-15-13-30/h1-3,5-8,10-11,26H,4,9,12-15H2,(H,27,28,29)/f/h27H
InChI_3D	1S/C25H23N5O3/c31-20-9-4-16-2-1-3-21(22(16)20)33-24-23-19(10-11-26-23)28-25(29-24)27-17-5-7-18(8-6-17)30-12-14-32-15-13-30/h1-3,5-8,10-11,26H,4,9,12-15H2,(H,27,28,29)
AuxInfo	1/1/N:1,2,7,20,5,6,3,4,21,8,9,22,23,24,25,11,15,14,12,19,16,10,13,17,18,28,30,26,27,29,31,32,33/E:(5,6)(7,8)(12,13)(14,15)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;;s2d10;s8;d12;s3d4;s5d6;d7s10;s13;;s10;s11;s19s20;;;s22;s23;s12d18;d17s18;s9s13;s14s22s23;s15s18;d19;s24s25;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s30;/rC:-4.4281,3.3255,0;-4.4345,4.3311,0;-2.6881,-2.7003,0;-4.4231,-2.7027,0;-2.6895,-1.6951,0;-4.4245,-1.6975,0;-3.5567,2.8231,0;;.592,.8148,0;-2.6885,4.3263,0;-3.5609,4.8294,0;-.9578,.3113,0;-.9578,1.3184,0;-3.5549,-3.199,0;-3.5577,-1.1886,0;-2.6918,3.3263,0;-1.8258,1.8263,0;-2.6938,.3126,0;-1.9403,5.0006,0;-3.3519,5.8145,0;-2.3505,5.9204,0;-4.4203,-4.6977,0;-2.6853,-4.6953,0;-4.4189,-5.7029,0;-2.6839,-5.7005,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;-3.5535,-4.199,0;-3.5591,-.1886,0;-.9621,4.7932,0;-3.5507,-6.2094,0;-1.8258,2.8263,0;-4.8602,3.074,0;-4.8676,4.5809,0;-2.2551,-2.9503,0;-4.8554,-2.954,0;-2.2561,-1.4458,0;-4.8586,-1.4494,0;-3.5558,2.3231,0;.1545,-.4755,0;1.092,.8148,0;-3.8492,5.8665,0;-3.3522,6.3145,0;-2.4548,6.4094,0;-1.8751,6.0752,0;-4.5911,-4.2278,0;-4.9127,-4.7848,0;-2.1927,-4.781,0;-2.5159,-4.2249,0;-4.9113,-5.6158,0;-4.5911,-6.1723,0;-2.5104,-6.1694,0;-2.1918,-5.612,0;.1545,2.1049,0;-3.9925,.0608,0;
Duplicates	CHEMBL5190326
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190326.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190326.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190326.sdf