CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194946 (2537604)

Formula C₂₃H₁₈FN₅O₂

MW 415.43

InChIKey HLLGUAKOUOZAAG-QXSWTRGNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 5.5148

PSA 109.08

MR 118.303

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.71672

PM7_Total_Energy_ev -5054.01057

PM7_Electronic_Energy_ev -38602.66634

PM7_Dipole_Debye 3.29819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 422.37

PM7_COSMO_Volue_cubic_ang 466.8

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 2.74715719182512

OPENEYE_Name 2-amino-4-[4-[(3-fluorophenoxy)methyl]anilino]-9~{H}-pyrimido[4,5-b]indol-6-ol

SMILES c1cc(cc(c1)F)OCc2ccc(cc2)Nc3c4c5cc(ccc5[nH]c4nc(n3)N)O

Canonical_SMILES Fc1cccc(c1)OCc1ccc(cc1)Nc1nc(N)nc2c1c1cc(O)ccc1[nH]2

InChI 1/C23H18FN5O2/c24-14-2-1-3-17(10-14)31-12-13-4-6-15(7-5-13)26-21-20-18-11-16(30)8-9-19(18)27-22(20)29-23(25)28-21/h1-11,30H,12H2,(H4,25,26,27,28,29)/f/h26-27H,25H2

InChI_3D 1S/C23H18FN5O2/c24-14-2-1-3-17(10-14)31-12-13-4-6-15(7-5-13)26-21-20-18-11-16(30)8-9-19(18)27-22(20)29-23(25)28-21/h1-11,30H,12H2,(H4,25,26,27,28,29)

AuxInfo 1/1/N:1,9,7,2,3,5,6,8,4,11,10,23,14,19,16,17,18,12,15,13,21,20,22,31,27,28,26,25,24,29,30/E:(4,5)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d1;d4;s1;;;s10;s12;s2d3;s4d12;s5d6;s8d10;s7d11;d9s11;d13;s13;;s14;s20d22;d21s22;s15s20;s22;s16s21;s17;s18s23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s26;s27;s27;s28;s29;/rC:-9.3394,-6.1355,0;-5.6763,-3.3805,0;-4.3908,-4.5457,0;-.6715,.7607,0;-5.0012,-2.6358,0;-3.7157,-3.801,0;-8.361,-6.3424,0;;-9.6482,-5.179,0;-1.3124,-1.1604,0;-7.9972,-4.6459,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-5.3677,-4.3318,0;-1.6599,.5538,0;-4.0175,-2.8422,0;-.3205,-.9605,0;-7.6883,-5.6025,0;-8.9787,-4.4293,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-6.0393,-5.0727,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-5.9203,.2397,0;-3.3459,-2.1013,0;.3417,-1.7098,0;-6.7109,-5.8136,0;-9.2859,-3.4777,0;-9.6741,-6.507,0;-6.1652,-3.2757,0;-4.2386,-5.022,0;-.5139,1.2352,0;-5.1556,-2.1602,0;-3.2273,-3.908,0;-8.2074,-6.8183,0;.49,.0996,0;-10.1374,-5.0755,0;-1.4713,-1.6345,0;-7.6608,-4.2759,0;-5.6688,-5.4085,0;-6.4097,-4.7369,0;-2.4775,1.6478,0;-6.0718,.7162,0;-6.2571,-.1298,0;-2.8572,-2.2068,0;.8318,-1.6104,0;

Duplicates CHEMBL5194946

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194946.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194946.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194946.sdf

Formula	C₂₃H₁₈FN₅O₂
MW	415.43
InChIKey	HLLGUAKOUOZAAG-QXSWTRGNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	5.5148
PSA	109.08
MR	118.303
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.71672
PM7_Total_Energy_ev	-5054.01057
PM7_Electronic_Energy_ev	-38602.66634
PM7_Dipole_Debye	3.29819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	422.37
PM7_COSMO_Volue_cubic_ang	466.8
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	2.74715719182512
OPENEYE_Name	2-amino-4-[4-[(3-fluorophenoxy)methyl]anilino]-9~{H}-pyrimido[4,5-b]indol-6-ol
SMILES	c1cc(cc(c1)F)OCc2ccc(cc2)Nc3c4c5cc(ccc5[nH]c4nc(n3)N)O
Canonical_SMILES	Fc1cccc(c1)OCc1ccc(cc1)Nc1nc(N)nc2c1c1cc(O)ccc1[nH]2
InChI	1/C23H18FN5O2/c24-14-2-1-3-17(10-14)31-12-13-4-6-15(7-5-13)26-21-20-18-11-16(30)8-9-19(18)27-22(20)29-23(25)28-21/h1-11,30H,12H2,(H4,25,26,27,28,29)/f/h26-27H,25H2
InChI_3D	1S/C23H18FN5O2/c24-14-2-1-3-17(10-14)31-12-13-4-6-15(7-5-13)26-21-20-18-11-16(30)8-9-19(18)27-22(20)29-23(25)28-21/h1-11,30H,12H2,(H4,25,26,27,28,29)
AuxInfo	1/1/N:1,9,7,2,3,5,6,8,4,11,10,23,14,19,16,17,18,12,15,13,21,20,22,31,27,28,26,25,24,29,30/E:(4,5)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d1;d4;s1;;;s10;s12;s2d3;s4d12;s5d6;s8d10;s7d11;d9s11;d13;s13;;s14;s20d22;d21s22;s15s20;s22;s16s21;s17;s18s23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s26;s27;s27;s28;s29;/rC:-9.3394,-6.1355,0;-5.6763,-3.3805,0;-4.3908,-4.5457,0;-.6715,.7607,0;-5.0012,-2.6358,0;-3.7157,-3.801,0;-8.361,-6.3424,0;;-9.6482,-5.179,0;-1.3124,-1.1604,0;-7.9972,-4.6459,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-5.3677,-4.3318,0;-1.6599,.5538,0;-4.0175,-2.8422,0;-.3205,-.9605,0;-7.6883,-5.6025,0;-8.9787,-4.4293,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-6.0393,-5.0727,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-5.9203,.2397,0;-3.3459,-2.1013,0;.3417,-1.7098,0;-6.7109,-5.8136,0;-9.2859,-3.4777,0;-9.6741,-6.507,0;-6.1652,-3.2757,0;-4.2386,-5.022,0;-.5139,1.2352,0;-5.1556,-2.1602,0;-3.2273,-3.908,0;-8.2074,-6.8183,0;.49,.0996,0;-10.1374,-5.0755,0;-1.4713,-1.6345,0;-7.6608,-4.2759,0;-5.6688,-5.4085,0;-6.4097,-4.7369,0;-2.4775,1.6478,0;-6.0718,.7162,0;-6.2571,-.1298,0;-2.8572,-2.2068,0;.8318,-1.6104,0;
Duplicates	CHEMBL5194946
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194946.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194946.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194946.sdf