CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08911 (8532)

Formula C₂₆H₂₃FIN₅O₄

MW 615.4

InChIKey LIRYPHYGHXZJBZ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.64

logP 4.0861

PSA 107.13

MR 149.586

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.29943

PM7_Total_Energy_ev -6304.59138

PM7_Electronic_Energy_ev -59071.24696

PM7_Dipole_Debye 3.65596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 488.34

PM7_COSMO_Volue_cubic_ang 597.79

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -4.9245

PM7_Electronigativity_ev 4.9245

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 3.172099444081099

OPENEYE_Name ~{N}-[3-[3-cyclopropyl-5-(2-fluoro-4-iodo-anilino)-6,8-dimethyl-2,4,7-trioxo-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide

SMILES c1cc(cc(c1)NC(=O)C)n2c3c(c(n(c(=O)c3C)C)Nc4ccc(cc4F)I)c(=O)n(c2=O)C5CC5

Canonical_SMILES CC(=O)Nc1cccc(c1)n1c(=O)n(C2CC2)c(=O)c2c1c(C)c(=O)n(c2Nc1ccc(cc1F)I)C

InChI 1/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)/f/h29H

InChI_3D 1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)

AuxInfo 1/1/N:24,25,26,1,3,2,5,21,22,4,7,6,14,20,12,9,23,8,11,10,13,15,16,18,17,19,36,37,31,30,28,27,29,35,33,32,34/E:(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFIHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2d6;d3s6;s4;s7d10;s5d7;;;s13d14;d13;s13;s14;;;;s21;s21s22;s14;s20;;s8s15s19;s16s18s26;s17s19s23;s10s16;s9s20;d17;d18;d19;d20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s31;/rC:3.4731,-3.7503,0;3.4689,-2.7503,0;2.6032,-4.2541,0;2.3805,4.3885,0;3.2511,4.8911,0;1.7337,-2.7527,0;4.1186,3.3886,0;2.6036,-2.2489,0;1.7291,-3.7578,0;2.3834,3.3885,0;3.248,2.886,0;4.1245,4.3937,0;1.7358,1.0057,0;.8679,-.4978,0;1.7371,0,0;.8679,1.5135,0;2.6012,1.5124,0;;3.4748,.0022,0;.8651,-5.2589,0;4.9842,.7413,0;5.3263,1.6809,0;4.3394,1.5081,0;.8676,-1.4978,0;-.0002,-5.7601,0;-.8675,1.5032,0;2.6038,-.4989,0;0,1.0057,0;3.4735,1.0079,0;.8679,2.5135,0;.8638,-4.2589,0;2.5985,2.5124,0;-.8653,-.5012,0;4.3408,-.4979,0;1.7318,-5.7578,0;3.2466,1.886,0;4.9905,4.8937,0;3.9068,-3.9991,0;3.9015,-2.4997,0;2.6054,-4.7541,0;1.9472,4.6379,0;3.2496,5.3911,0;1.3011,-2.502,0;4.5508,3.1373,0;5.4172,.4914,0;4.663,.3581,0;5.3267,2.1809,0;5.8186,1.5939,0;4.1686,1.9781,0;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;.2503,-6.1928,0;-.2508,-5.3274,0;-.4329,-6.0107,0;-1.1162,1.0695,0;-.6187,1.9369,0;-1.3012,1.7519,0;.4349,2.7635,0;.4304,-4.0095,0;

Duplicates DB08911

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08911.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08911.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08911.sdf

Formula	C₂₆H₂₃FIN₅O₄
MW	615.4
InChIKey	LIRYPHYGHXZJBZ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.64
logP	4.0861
PSA	107.13
MR	149.586
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.29943
PM7_Total_Energy_ev	-6304.59138
PM7_Electronic_Energy_ev	-59071.24696
PM7_Dipole_Debye	3.65596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	488.34
PM7_COSMO_Volue_cubic_ang	597.79
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-4.9245
PM7_Electronigativity_ev	4.9245
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	3.172099444081099
OPENEYE_Name	~{N}-[3-[3-cyclopropyl-5-(2-fluoro-4-iodo-anilino)-6,8-dimethyl-2,4,7-trioxo-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
SMILES	c1cc(cc(c1)NC(=O)C)n2c3c(c(n(c(=O)c3C)C)Nc4ccc(cc4F)I)c(=O)n(c2=O)C5CC5
Canonical_SMILES	CC(=O)Nc1cccc(c1)n1c(=O)n(C2CC2)c(=O)c2c1c(C)c(=O)n(c2Nc1ccc(cc1F)I)C
InChI	1/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)/f/h29H
InChI_3D	1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)
AuxInfo	1/1/N:24,25,26,1,3,2,5,21,22,4,7,6,14,20,12,9,23,8,11,10,13,15,16,18,17,19,36,37,31,30,28,27,29,35,33,32,34/E:(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFIHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2d6;d3s6;s4;s7d10;s5d7;;;s13d14;d13;s13;s14;;;;s21;s21s22;s14;s20;;s8s15s19;s16s18s26;s17s19s23;s10s16;s9s20;d17;d18;d19;d20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s31;/rC:3.4731,-3.7503,0;3.4689,-2.7503,0;2.6032,-4.2541,0;2.3805,4.3885,0;3.2511,4.8911,0;1.7337,-2.7527,0;4.1186,3.3886,0;2.6036,-2.2489,0;1.7291,-3.7578,0;2.3834,3.3885,0;3.248,2.886,0;4.1245,4.3937,0;1.7358,1.0057,0;.8679,-.4978,0;1.7371,0,0;.8679,1.5135,0;2.6012,1.5124,0;;3.4748,.0022,0;.8651,-5.2589,0;4.9842,.7413,0;5.3263,1.6809,0;4.3394,1.5081,0;.8676,-1.4978,0;-.0002,-5.7601,0;-.8675,1.5032,0;2.6038,-.4989,0;0,1.0057,0;3.4735,1.0079,0;.8679,2.5135,0;.8638,-4.2589,0;2.5985,2.5124,0;-.8653,-.5012,0;4.3408,-.4979,0;1.7318,-5.7578,0;3.2466,1.886,0;4.9905,4.8937,0;3.9068,-3.9991,0;3.9015,-2.4997,0;2.6054,-4.7541,0;1.9472,4.6379,0;3.2496,5.3911,0;1.3011,-2.502,0;4.5508,3.1373,0;5.4172,.4914,0;4.663,.3581,0;5.3267,2.1809,0;5.8186,1.5939,0;4.1686,1.9781,0;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;.2503,-6.1928,0;-.2508,-5.3274,0;-.4329,-6.0107,0;-1.1162,1.0695,0;-.6187,1.9369,0;-1.3012,1.7519,0;.4349,2.7635,0;.4304,-4.0095,0;
Duplicates	DB08911
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08911.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08911.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08911.sdf