CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07845 (7337)

Formula C₂₂H₂₁FN₆O₄S

MW 484.51

InChIKey VGYXXQRDIVRILX-VHQWDMRRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 5.1634

PSA 160.47

MR 126.258

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.38087

PM7_Total_Energy_ev -5925.22377

PM7_Electronic_Energy_ev -50846.2479

PM7_Dipole_Debye 3.90205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.16

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 448.43

PM7_COSMO_Volue_cubic_ang 530.98

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 8.16

PM7_Energy_Gap_ev 7.267

PM7_Global_Hardness_ev 3.6335

PM7_Global_Softness_ev 0.27521673317737716

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -0.908375

PM7_Electrophilicity_ev 2.8194856543277833

OPENEYE_Name 2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

SMILES c1cc(c(c(c1)F)C(=O)N)Nc2c3cc[nH]c3nc(n2)Nc4ccc(cc4OC)CS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1nc(Nc2cccc(c2C(=O)N)F)c2c(n1)[nH]cc2)CS(=O)(=O)C

InChI 1/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)/f/h25-27H,24H2

InChI_3D 1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)

AuxInfo 1/1/N:20,21,1,5,3,2,4,6,8,7,22,11,9,15,13,12,14,10,19,16,17,18,33,26,25,27,28,23,24,29,30,31,32,34/E:(31,32)/F:m/E:m/CRV:34.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;d6;s6;;s2d7;s3d10;s4;s7d13;d5s10;d9;s9;;s10;;;s11;s16d18;d17s18;s8s16;s19;s12s17;s13s18;d19;;;s14s20;s15;s21s22d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s26;s27;s28;/rC:-4.4268,2.4444,0;-5.291,.1848,0;-3.5586,1.9481,0;-4.4243,-.314,0;-4.4283,3.4496,0;;-6.1608,-1.3165,0;.592,-.8146,0;-.9578,-.311,0;-2.6933,3.4521,0;-6.1593,-.3113,0;-2.6918,2.4469,0;-4.4258,-1.3192,0;-5.2941,-1.8256,0;-3.5615,3.9585,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-1.8265,3.9508,0;-6.1625,-3.3242,0;-8.3909,-.1707,0;-7.0238,.1913,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.825,4.9508,0;-1.8258,1.9469,0;-3.5591,-1.818,0;-.9612,3.4495,0;-7.3857,1.5584,0;-8.7529,1.1964,0;-5.2957,-2.8256,0;-3.563,4.9585,0;-7.8883,.6938,0;-4.8591,2.1931,0;-5.2902,.6848,0;-3.5579,1.4481,0;-3.9913,-.0641,0;-4.8624,3.6977,0;.1545,.4755,0;-6.595,-1.5646,0;1.092,-.8146,0;-6.4118,-2.8908,0;-5.9132,-3.7576,0;-6.5959,-3.5736,0;-7.9587,-.422,0;-8.8232,.0806,0;-8.6422,-.6029,0;-7.2751,-.241,0;-6.7725,.6235,0;.1545,-2.1049,0;-2.2576,5.2014,0;-1.3916,5.2001,0;-1.3928,2.1969,0;-3.5584,-2.318,0;

Duplicates DB07845

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07845.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07845.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07845.sdf

Formula	C₂₂H₂₁FN₆O₄S
MW	484.51
InChIKey	VGYXXQRDIVRILX-VHQWDMRRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	5.1634
PSA	160.47
MR	126.258
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.38087
PM7_Total_Energy_ev	-5925.22377
PM7_Electronic_Energy_ev	-50846.2479
PM7_Dipole_Debye	3.90205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.16
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	448.43
PM7_COSMO_Volue_cubic_ang	530.98
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	8.16
PM7_Energy_Gap_ev	7.267
PM7_Global_Hardness_ev	3.6335
PM7_Global_Softness_ev	0.27521673317737716
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-0.908375
PM7_Electrophilicity_ev	2.8194856543277833
OPENEYE_Name	2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
SMILES	c1cc(c(c(c1)F)C(=O)N)Nc2c3cc[nH]c3nc(n2)Nc4ccc(cc4OC)CS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1nc(Nc2cccc(c2C(=O)N)F)c2c(n1)[nH]cc2)CS(=O)(=O)C
InChI	1/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)/f/h25-27H,24H2
InChI_3D	1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)
AuxInfo	1/1/N:20,21,1,5,3,2,4,6,8,7,22,11,9,15,13,12,14,10,19,16,17,18,33,26,25,27,28,23,24,29,30,31,32,34/E:(31,32)/F:m/E:m/CRV:34.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;d6;s6;;s2d7;s3d10;s4;s7d13;d5s10;d9;s9;;s10;;;s11;s16d18;d17s18;s8s16;s19;s12s17;s13s18;d19;;;s14s20;s15;s21s22d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s26;s27;s28;/rC:-4.4268,2.4444,0;-5.291,.1848,0;-3.5586,1.9481,0;-4.4243,-.314,0;-4.4283,3.4496,0;;-6.1608,-1.3165,0;.592,-.8146,0;-.9578,-.311,0;-2.6933,3.4521,0;-6.1593,-.3113,0;-2.6918,2.4469,0;-4.4258,-1.3192,0;-5.2941,-1.8256,0;-3.5615,3.9585,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-1.8265,3.9508,0;-6.1625,-3.3242,0;-8.3909,-.1707,0;-7.0238,.1913,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.825,4.9508,0;-1.8258,1.9469,0;-3.5591,-1.818,0;-.9612,3.4495,0;-7.3857,1.5584,0;-8.7529,1.1964,0;-5.2957,-2.8256,0;-3.563,4.9585,0;-7.8883,.6938,0;-4.8591,2.1931,0;-5.2902,.6848,0;-3.5579,1.4481,0;-3.9913,-.0641,0;-4.8624,3.6977,0;.1545,.4755,0;-6.595,-1.5646,0;1.092,-.8146,0;-6.4118,-2.8908,0;-5.9132,-3.7576,0;-6.5959,-3.5736,0;-7.9587,-.422,0;-8.8232,.0806,0;-8.6422,-.6029,0;-7.2751,-.241,0;-6.7725,.6235,0;.1545,-2.1049,0;-2.2576,5.2014,0;-1.3916,5.2001,0;-1.3928,2.1969,0;-3.5584,-2.318,0;
Duplicates	DB07845
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07845.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07845.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07845.sdf