CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06080 (5641)

Formula C₂₁H₁₈FN₅O

MW 375.41

InChIKey MPVGZUGXCQEXTM-BQYZHPQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 5.6308

PSA 95.83

MR 109.58

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.7207

PM7_Total_Energy_ev -4513.22559

PM7_Electronic_Energy_ev -33783.62515

PM7_Dipole_Debye 2.78092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.874

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 386.19

PM7_COSMO_Volue_cubic_ang 425.54

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 7.874

PM7_Energy_Gap_ev 7.459

PM7_Global_Hardness_ev 3.7295

PM7_Global_Softness_ev 0.2681324574339724

PM7_Chemical_Potential_ev -4.1445

PM7_Electronigativity_ev 4.1445

PM7_Back_Donation_Energy_ev -0.932375

PM7_Electrophilicity_ev 2.302839556240783

OPENEYE_Name 1-[4-(3-amino-1~{H}-indazol-4-yl)phenyl]-3-(2-fluoro-5-methyl-phenyl)urea

SMILES c1cc(c2c(c1)[nH]nc2N)c3ccc(cc3)NC(=O)Nc4cc(ccc4F)C

Canonical_SMILES O=C(Nc1cc(C)ccc1F)Nc1ccc(cc1)c1cccc2c1c(N)n[nH]2

InChI 1/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)/f/h24-26H,23H2

InChI_3D 1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)

AuxInfo 1/1/N:21,1,2,6,5,3,4,7,8,9,10,14,12,16,13,18,15,17,11,19,20,28,24,25,26,23,22,27/E:(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;d5;;;s3d4;s2d11s12;s5d10;d6s11;s7d8;s10;s9d17;s11;;s14;d19;s15s22;s19;s16s20;s17s20;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s23;s24;s24;s25;s26;/rC:0,1.0058,0;;-.0008,-2.7449,0;1.7342,-2.7459,0;4.3277,-8.2706,0;.868,1.5137,0;-.0013,-3.7501,0;1.7337,-3.7511,0;4.3312,-7.2654,0;2.5927,-8.2645,0;1.736,-.0013,0;.867,-2.2479,0;.868,-.4979,0;3.4584,-8.765,0;1.736,1.0058,0;.8659,-4.2583,0;2.5962,-7.2593,0;3.4655,-6.7546,0;2.6938,-.3126,0;1.7311,-5.7588,0;3.4549,-9.765,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;.8653,-5.2583,0;1.7305,-6.7588,0;2.5974,-5.2593,0;3.469,-5.7546,0;-.4337,1.2545,0;-.4327,-.2506,0;-.4333,-2.494,0;2.167,-2.4955,0;4.7595,-8.5227,0;.868,2.0137,0;-.4352,-3.9986,0;2.1673,-4.0001,0;4.7658,-7.0182,0;2.1592,-8.5136,0;2.9549,-9.7633,0;3.9549,-9.7668,0;3.4532,-10.265,0;2.8483,1.7923,0;3.4918,-1.3677,0;2.6682,-1.6352,0;.4322,-5.5081,0;1.2973,-7.0085,0;

Duplicates DB06080

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06080.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06080.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06080.sdf

Formula	C₂₁H₁₈FN₅O
MW	375.41
InChIKey	MPVGZUGXCQEXTM-BQYZHPQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	5.6308
PSA	95.83
MR	109.58
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.7207
PM7_Total_Energy_ev	-4513.22559
PM7_Electronic_Energy_ev	-33783.62515
PM7_Dipole_Debye	2.78092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.874
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	386.19
PM7_COSMO_Volue_cubic_ang	425.54
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	7.874
PM7_Energy_Gap_ev	7.459
PM7_Global_Hardness_ev	3.7295
PM7_Global_Softness_ev	0.2681324574339724
PM7_Chemical_Potential_ev	-4.1445
PM7_Electronigativity_ev	4.1445
PM7_Back_Donation_Energy_ev	-0.932375
PM7_Electrophilicity_ev	2.302839556240783
OPENEYE_Name	1-[4-(3-amino-1~{H}-indazol-4-yl)phenyl]-3-(2-fluoro-5-methyl-phenyl)urea
SMILES	c1cc(c2c(c1)[nH]nc2N)c3ccc(cc3)NC(=O)Nc4cc(ccc4F)C
Canonical_SMILES	O=C(Nc1cc(C)ccc1F)Nc1ccc(cc1)c1cccc2c1c(N)n[nH]2
InChI	1/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)/f/h24-26H,23H2
InChI_3D	1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
AuxInfo	1/1/N:21,1,2,6,5,3,4,7,8,9,10,14,12,16,13,18,15,17,11,19,20,28,24,25,26,23,22,27/E:(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;d5;;;s3d4;s2d11s12;s5d10;d6s11;s7d8;s10;s9d17;s11;;s14;d19;s15s22;s19;s16s20;s17s20;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s23;s24;s24;s25;s26;/rC:0,1.0058,0;;-.0008,-2.7449,0;1.7342,-2.7459,0;4.3277,-8.2706,0;.868,1.5137,0;-.0013,-3.7501,0;1.7337,-3.7511,0;4.3312,-7.2654,0;2.5927,-8.2645,0;1.736,-.0013,0;.867,-2.2479,0;.868,-.4979,0;3.4584,-8.765,0;1.736,1.0058,0;.8659,-4.2583,0;2.5962,-7.2593,0;3.4655,-6.7546,0;2.6938,-.3126,0;1.7311,-5.7588,0;3.4549,-9.765,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;.8653,-5.2583,0;1.7305,-6.7588,0;2.5974,-5.2593,0;3.469,-5.7546,0;-.4337,1.2545,0;-.4327,-.2506,0;-.4333,-2.494,0;2.167,-2.4955,0;4.7595,-8.5227,0;.868,2.0137,0;-.4352,-3.9986,0;2.1673,-4.0001,0;4.7658,-7.0182,0;2.1592,-8.5136,0;2.9549,-9.7633,0;3.9549,-9.7668,0;3.4532,-10.265,0;2.8483,1.7923,0;3.4918,-1.3677,0;2.6682,-1.6352,0;.4322,-5.5081,0;1.2973,-7.0085,0;
Duplicates	DB06080
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06080.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06080.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06080.sdf