CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13061 (10825)

Formula C₂₅H₁₅ClF₂N₄O₂

MW 476.87

InChIKey HHFBDROWDBDFBR-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 5.3766

PSA 87.47

MR 128.213

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.08983

PM7_Total_Energy_ev -5805.43815

PM7_Electronic_Energy_ev -47129.99643

PM7_Dipole_Debye 3.3405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev -1.411

PM7_COSMO_Area_square_ang 436.07

PM7_COSMO_Volue_cubic_ang 510.5

PM7_Electron_Affinity_ev 1.411

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -5.213

PM7_Electronigativity_ev 5.213

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 3.5738254865860073

OPENEYE_Name 4-[[9-chloro-7-(2,6-difluorophenyl)-5~{H}-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid

SMILES c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(cc5)C(=O)O)F

Canonical_SMILES Clc1ccc2c(c1)C(=NCc1c2nc(nc1)Nc1ccc(cc1)C(=O)O)c1c(F)cccc1F

InChI 1/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)/f/h31,33H

InChI_3D 1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)

AuxInfo 1/1/N:1,7,8,3,4,9,5,6,2,10,25,11,15,16,20,17,12,13,18,19,14,21,23,24,22,34,32,33,28,26,29,27,30,31/E:(2,3)(4,5)(7,8)(19,20)(27,28)(33,34)/F:1,7,8,3,4,9,5,6,2,10,25,11,15,16,20,17,12,13,18,19,14,21,23,24,22,34,32,33,28,26,29,27,31,30/E:(2,3)(4,5)(7,8)(19,20)(27,28)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFClHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s1;d2;;;s2;s10d12;;s3d4;d11;s5d6;s7d14;d8s14;s9d10;s12s16;;s13s14;s15;s16;s11d22;d21s22;d23s25;s17s22;d24;s24;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s29;s31;/rC:1.3149,4.4442,0;-1.6362,-.6393,0;-7.339,-1.2464,0;-7.0746,-2.9611,0;-6.3456,-1.0932,0;-6.0812,-2.8079,0;.3797,4.7983,0;1.4737,3.4516,0;-.6334,-.7937,0;-.3695,.948,0;-4.6264,.9341,0;-2.0047,.3006,0;-1.3715,1.0943,0;-.2395,3.1775,0;-7.6985,-2.1796,0;-3.6364,1.0877,0;-5.7116,-1.8732,0;-.3983,4.17,0;.6973,2.8132,0;;-3.0047,.3028,0;-4.3611,-.7887,0;-1.601,2.078,0;-8.6868,-2.332,0;-3.4206,2.0711,0;-4.9928,-.0036,0;-3.3632,-.6358,0;-2.5139,2.5093,0;-4.7233,-1.7208,0;-9.313,-1.5523,0;-9.049,-3.2641,0;-1.332,4.5283,0;.8553,1.8258,0;.9886,-.1504,0;1.7025,4.76,0;-1.9486,-1.0297,0;-7.6527,-.857,0;-7.2564,-3.4269,0;-6.1659,-.6266,0;-5.7692,-3.1987,0;.3007,5.2921,0;1.9413,3.2745,0;-.4515,-1.2595,0;-.0582,1.3393,0;-4.9393,1.3241,0;-3.9206,2.0681,0;-3.5337,2.5581,0;-4.4102,-2.1107,0;-9.5432,-3.3403,0;

Duplicates DB13061

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13061.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13061.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13061.sdf

Formula	C₂₅H₁₅ClF₂N₄O₂
MW	476.87
InChIKey	HHFBDROWDBDFBR-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	5.3766
PSA	87.47
MR	128.213
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.08983
PM7_Total_Energy_ev	-5805.43815
PM7_Electronic_Energy_ev	-47129.99643
PM7_Dipole_Debye	3.3405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	-1.411
PM7_COSMO_Area_square_ang	436.07
PM7_COSMO_Volue_cubic_ang	510.5
PM7_Electron_Affinity_ev	1.411
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-5.213
PM7_Electronigativity_ev	5.213
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	3.5738254865860073
OPENEYE_Name	4-[[9-chloro-7-(2,6-difluorophenyl)-5~{H}-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
SMILES	c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(cc5)C(=O)O)F
Canonical_SMILES	Clc1ccc2c(c1)C(=NCc1c2nc(nc1)Nc1ccc(cc1)C(=O)O)c1c(F)cccc1F
InChI	1/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)/f/h31,33H
InChI_3D	1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
AuxInfo	1/1/N:1,7,8,3,4,9,5,6,2,10,25,11,15,16,20,17,12,13,18,19,14,21,23,24,22,34,32,33,28,26,29,27,30,31/E:(2,3)(4,5)(7,8)(19,20)(27,28)(33,34)/F:1,7,8,3,4,9,5,6,2,10,25,11,15,16,20,17,12,13,18,19,14,21,23,24,22,34,32,33,28,26,29,27,31,30/E:(2,3)(4,5)(7,8)(19,20)(27,28)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFClHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s1;d2;;;s2;s10d12;;s3d4;d11;s5d6;s7d14;d8s14;s9d10;s12s16;;s13s14;s15;s16;s11d22;d21s22;d23s25;s17s22;d24;s24;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s29;s31;/rC:1.3149,4.4442,0;-1.6362,-.6393,0;-7.339,-1.2464,0;-7.0746,-2.9611,0;-6.3456,-1.0932,0;-6.0812,-2.8079,0;.3797,4.7983,0;1.4737,3.4516,0;-.6334,-.7937,0;-.3695,.948,0;-4.6264,.9341,0;-2.0047,.3006,0;-1.3715,1.0943,0;-.2395,3.1775,0;-7.6985,-2.1796,0;-3.6364,1.0877,0;-5.7116,-1.8732,0;-.3983,4.17,0;.6973,2.8132,0;;-3.0047,.3028,0;-4.3611,-.7887,0;-1.601,2.078,0;-8.6868,-2.332,0;-3.4206,2.0711,0;-4.9928,-.0036,0;-3.3632,-.6358,0;-2.5139,2.5093,0;-4.7233,-1.7208,0;-9.313,-1.5523,0;-9.049,-3.2641,0;-1.332,4.5283,0;.8553,1.8258,0;.9886,-.1504,0;1.7025,4.76,0;-1.9486,-1.0297,0;-7.6527,-.857,0;-7.2564,-3.4269,0;-6.1659,-.6266,0;-5.7692,-3.1987,0;.3007,5.2921,0;1.9413,3.2745,0;-.4515,-1.2595,0;-.0582,1.3393,0;-4.9393,1.3241,0;-3.9206,2.0681,0;-3.5337,2.5581,0;-4.4102,-2.1107,0;-9.5432,-3.3403,0;
Duplicates	DB13061
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13061.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13061.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13061.sdf