CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12241 (9991)

Formula C₁₇H₁₅F₂IN₄O₄

MW 504.23

InChIKey RCLQNICOARASSR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.44

logP 1.1478

PSA 109.38

MR 106.901

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.55946

PM7_Total_Energy_ev -5370.6027

PM7_Electronic_Energy_ev -39775.27352

PM7_Dipole_Debye 10.75567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.377

PM7_LUMO_Energy_ev -1.369

PM7_COSMO_Area_square_ang 388.88

PM7_COSMO_Volue_cubic_ang 441.66

PM7_Electron_Affinity_ev 1.369

PM7_Ionization_Energy_ev 8.377

PM7_Energy_Gap_ev 7.008

PM7_Global_Hardness_ev 3.504

PM7_Global_Softness_ev 0.2853881278538813

PM7_Chemical_Potential_ev -4.873

PM7_Electronigativity_ev 4.873

PM7_Back_Donation_Energy_ev -0.876

PM7_Electrophilicity_ev 3.388431649543379

OPENEYE_Name 3-[(2~{R})-2,3-dihydroxypropyl]-6-fluoro-5-(2-fluoro-4-iodo-anilino)-8-methyl-pyrido[2,3-d]pyrimidine-4,7-dione

SMILES c1cc(cc(c1Nc2c3c(ncn(c3=O)CC(CO)O)n(c(=O)c2F)C)F)I

Canonical_SMILES OC[C@@H](Cn1cnc2c(c1=O)c(Nc1ccc(cc1F)I)c(c(=O)n2C)F)O

InChI 1/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3

InChI_3D 1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1

AuxInfo 1/0/N:14,2,1,3,15,16,7,6,17,5,4,8,10,9,11,12,13,26,27,28,18,21,20,19,24,25,22,23/rA:43cCCCCCCCCCCCCCCCCCNNNNOOOOFFIHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;d9;d8;s8;s10;;;;s15s16;d7s11;s7s12s15;s11s13s14;s4s9;d12;d13;s16;s17;s5;s10;s6;s1;s2;s3;s7;s14;s14;s14;s15;s15;s16;s16;s17;s21;s24;s25;/rC:.6294,5.1393,0;1.4985,5.6442,0;2.37,4.1439,0;.6349,4.1392,0;1.5009,3.639,0;2.3733,5.1491,0;-3.4748,-.0022,0;-1.739,1.0035,0;-.8736,1.5102,0;-.0013,1.0057,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-.8711,-1.5011,0;-4.3423,1.501,0;-6.0772,2.496,0;-5.2097,1.9985,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-.8783,3.2602,0;-2.6069,2.5113,0;.866,-.5001,0;-6.9447,2.9935,0;-5.7072,1.131,0;1.5021,2.639,0;.8646,1.5059,0;3.238,5.6514,0;.1953,5.3875,0;1.4957,6.1442,0;2.803,3.8938,0;-3.9075,-.2528,0;-.3711,-1.5012,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-4.0935,1.9347,0;-4.591,1.0673,0;-6.326,2.0622,0;-5.8285,2.9297,0;-4.961,2.4322,0;-1.312,3.509,0;-7.377,2.7422,0;-5.456,.6987,0;

Duplicates DB12241

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12241.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12241.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12241.sdf

Formula	C₁₇H₁₅F₂IN₄O₄
MW	504.23
InChIKey	RCLQNICOARASSR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.44
logP	1.1478
PSA	109.38
MR	106.901
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.55946
PM7_Total_Energy_ev	-5370.6027
PM7_Electronic_Energy_ev	-39775.27352
PM7_Dipole_Debye	10.75567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.377
PM7_LUMO_Energy_ev	-1.369
PM7_COSMO_Area_square_ang	388.88
PM7_COSMO_Volue_cubic_ang	441.66
PM7_Electron_Affinity_ev	1.369
PM7_Ionization_Energy_ev	8.377
PM7_Energy_Gap_ev	7.008
PM7_Global_Hardness_ev	3.504
PM7_Global_Softness_ev	0.2853881278538813
PM7_Chemical_Potential_ev	-4.873
PM7_Electronigativity_ev	4.873
PM7_Back_Donation_Energy_ev	-0.876
PM7_Electrophilicity_ev	3.388431649543379
OPENEYE_Name	3-[(2~{R})-2,3-dihydroxypropyl]-6-fluoro-5-(2-fluoro-4-iodo-anilino)-8-methyl-pyrido[2,3-d]pyrimidine-4,7-dione
SMILES	c1cc(cc(c1Nc2c3c(ncn(c3=O)CC(CO)O)n(c(=O)c2F)C)F)I
Canonical_SMILES	OC[C@@H](Cn1cnc2c(c1=O)c(Nc1ccc(cc1F)I)c(c(=O)n2C)F)O
InChI	1/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3
InChI_3D	1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1
AuxInfo	1/0/N:14,2,1,3,15,16,7,6,17,5,4,8,10,9,11,12,13,26,27,28,18,21,20,19,24,25,22,23/rA:43cCCCCCCCCCCCCCCCCCNNNNOOOOFFIHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;d9;d8;s8;s10;;;;s15s16;d7s11;s7s12s15;s11s13s14;s4s9;d12;d13;s16;s17;s5;s10;s6;s1;s2;s3;s7;s14;s14;s14;s15;s15;s16;s16;s17;s21;s24;s25;/rC:.6294,5.1393,0;1.4985,5.6442,0;2.37,4.1439,0;.6349,4.1392,0;1.5009,3.639,0;2.3733,5.1491,0;-3.4748,-.0022,0;-1.739,1.0035,0;-.8736,1.5102,0;-.0013,1.0057,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-.8711,-1.5011,0;-4.3423,1.501,0;-6.0772,2.496,0;-5.2097,1.9985,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-.8783,3.2602,0;-2.6069,2.5113,0;.866,-.5001,0;-6.9447,2.9935,0;-5.7072,1.131,0;1.5021,2.639,0;.8646,1.5059,0;3.238,5.6514,0;.1953,5.3875,0;1.4957,6.1442,0;2.803,3.8938,0;-3.9075,-.2528,0;-.3711,-1.5012,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-4.0935,1.9347,0;-4.591,1.0673,0;-6.326,2.0622,0;-5.8285,2.9297,0;-4.961,2.4322,0;-1.312,3.509,0;-7.377,2.7422,0;-5.456,.6987,0;
Duplicates	DB12241
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12241.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12241.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12241.sdf