CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195493_s0_p7 (108559)

Formula C₂₂H₁₉F₂N₄O₂S

MW 441.48

InChIKey FCMNTKAOUGMFQK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 2.595

PSA 104.81

MR 119.002

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.03273

PM7_Total_Energy_ev -5391.73407

PM7_Electronic_Energy_ev -47348.4612

PM7_Dipole_Debye 6.16062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.905

PM7_LUMO_Energy_ev -6.594

PM7_COSMO_Area_square_ang 366.11

PM7_COSMO_Volue_cubic_ang 493

PM7_Electron_Affinity_ev 6.594

PM7_Ionization_Energy_ev 11.905

PM7_Energy_Gap_ev 5.311

PM7_Global_Hardness_ev 2.6555

PM7_Global_Softness_ev 0.3765769158350593

PM7_Chemical_Potential_ev -9.2495

PM7_Electronigativity_ev 9.2495

PM7_Back_Donation_Energy_ev -0.663875

PM7_Electrophilicity_ev 16.108689559405008

OPENEYE_Name 2-[(2~{S})-2-(2,5-difluoroanilino)-2-hydroxy-ethyl]sulfanyl-3-ethyl-7-phenyl-pyrrolo[3,2-d]pyrimidin-3-ium-4-one

SMILES c1ccc(cc1)C2=CN=C3C2=NC(=[N+](C3=O)CC)SCC(Nc4cc(ccc4F)F)O

Canonical_SMILES CCn1c(SC[C@@H](Nc2cc(F)ccc2F)O)nc2c(=NC=C2c2ccccc2)c1=O

InChI 1/C22H19F2N4O2S/c1-2-28-21(30)20-19(15(11-25-20)13-6-4-3-5-7-13)27-22(28)31-12-18(29)26-17-10-14(23)8-9-16(17)24/h3-11,18,26,29H,2,12H2,1H3/q+1

InChI_3D 1S/C22H19F2N4O2S/c1-2-28-21(30)20-19(15(11-25-20)13-6-4-3-5-7-13)27-22(28)31-12-18(29)26-17-10-14(23)8-9-16(17)24/h3-11,18,26,29H,2,12H2,1H3/t18-/m0/s1

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,7,8,13,21,9,11,14,12,10,22,15,16,17,18,29,30,24,26,23,25,28,27,31/E:(4,5)(6,7)/CRV:28+1/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;;s9d13;s14;s15;s16;;;s19;;s21;d15s18;s13d16;s17d18s20;s10s22;d17;s22;s11;s12;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s19;s19;s19;s20;s20;s21;s21;s22;s26;s28;/rC:.9301,-2.8631,0;-.0486,-2.658,0;1.6015,-2.1219,0;-.3592,-1.702,0;1.2909,-1.1659,0;-6.063,-4.7902,0;-5.0578,-4.7917,0;-6.0603,-3.0552,0;.309,-.9511,0;-5.0551,-3.0567,0;-6.5591,-3.9219,0;-4.5487,-3.925,0;.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;-2.6938,.3126,0;-4.4288,2.3134,0;-3.5613,1.8159,0;-3.5577,-1.1886,0;-3.5563,-2.1886,0;-1.8258,-.1853,0;0,1.6294,0;-2.6938,1.3184,0;-4.5563,-2.19,0;-1.8258,2.8263,0;-2.5563,-2.1872,0;-7.5591,-3.9204,0;-3.5488,-3.9266,0;-3.5591,-.1886,0;1.0846,-3.3386,0;-.3827,-3.03,0;2.0904,-2.2266,0;-.8486,-1.5994,0;1.6266,-.7953,0;-6.3143,-5.2224,0;-4.8097,-5.2259,0;-6.3103,-2.6221,0;1.092,.8148,0;-4.6775,1.8796,0;-4.18,2.7471,0;-4.8625,2.5621,0;-3.3125,2.2496,0;-3.81,1.3821,0;-4.0577,-1.1893,0;-3.0577,-1.1879,0;-3.5556,-2.6886,0;-4.8069,-1.7574,0;-2.3057,-2.6199,0;

Duplicates ChEBI195493_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195493_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195493_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195493_s0_p7.sdf

Formula	C₂₂H₁₉F₂N₄O₂S
MW	441.48
InChIKey	FCMNTKAOUGMFQK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	2.595
PSA	104.81
MR	119.002
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.03273
PM7_Total_Energy_ev	-5391.73407
PM7_Electronic_Energy_ev	-47348.4612
PM7_Dipole_Debye	6.16062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.905
PM7_LUMO_Energy_ev	-6.594
PM7_COSMO_Area_square_ang	366.11
PM7_COSMO_Volue_cubic_ang	493
PM7_Electron_Affinity_ev	6.594
PM7_Ionization_Energy_ev	11.905
PM7_Energy_Gap_ev	5.311
PM7_Global_Hardness_ev	2.6555
PM7_Global_Softness_ev	0.3765769158350593
PM7_Chemical_Potential_ev	-9.2495
PM7_Electronigativity_ev	9.2495
PM7_Back_Donation_Energy_ev	-0.663875
PM7_Electrophilicity_ev	16.108689559405008
OPENEYE_Name	2-[(2~{S})-2-(2,5-difluoroanilino)-2-hydroxy-ethyl]sulfanyl-3-ethyl-7-phenyl-pyrrolo[3,2-d]pyrimidin-3-ium-4-one
SMILES	c1ccc(cc1)C2=CN=C3C2=NC(=[N+](C3=O)CC)SCC(Nc4cc(ccc4F)F)O
Canonical_SMILES	CCn1c(SC[C@@H](Nc2cc(F)ccc2F)O)nc2c(=NC=C2c2ccccc2)c1=O
InChI	1/C22H19F2N4O2S/c1-2-28-21(30)20-19(15(11-25-20)13-6-4-3-5-7-13)27-22(28)31-12-18(29)26-17-10-14(23)8-9-16(17)24/h3-11,18,26,29H,2,12H2,1H3/q+1
InChI_3D	1S/C22H19F2N4O2S/c1-2-28-21(30)20-19(15(11-25-20)13-6-4-3-5-7-13)27-22(28)31-12-18(29)26-17-10-14(23)8-9-16(17)24/h3-11,18,26,29H,2,12H2,1H3/t18-/m0/s1
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,7,8,13,21,9,11,14,12,10,22,15,16,17,18,29,30,24,26,23,25,28,27,31/E:(4,5)(6,7)/CRV:28+1/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;;s9d13;s14;s15;s16;;;s19;;s21;d15s18;s13d16;s17d18s20;s10s22;d17;s22;s11;s12;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s19;s19;s19;s20;s20;s21;s21;s22;s26;s28;/rC:.9301,-2.8631,0;-.0486,-2.658,0;1.6015,-2.1219,0;-.3592,-1.702,0;1.2909,-1.1659,0;-6.063,-4.7902,0;-5.0578,-4.7917,0;-6.0603,-3.0552,0;.309,-.9511,0;-5.0551,-3.0567,0;-6.5591,-3.9219,0;-4.5487,-3.925,0;.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;-2.6938,.3126,0;-4.4288,2.3134,0;-3.5613,1.8159,0;-3.5577,-1.1886,0;-3.5563,-2.1886,0;-1.8258,-.1853,0;0,1.6294,0;-2.6938,1.3184,0;-4.5563,-2.19,0;-1.8258,2.8263,0;-2.5563,-2.1872,0;-7.5591,-3.9204,0;-3.5488,-3.9266,0;-3.5591,-.1886,0;1.0846,-3.3386,0;-.3827,-3.03,0;2.0904,-2.2266,0;-.8486,-1.5994,0;1.6266,-.7953,0;-6.3143,-5.2224,0;-4.8097,-5.2259,0;-6.3103,-2.6221,0;1.092,.8148,0;-4.6775,1.8796,0;-4.18,2.7471,0;-4.8625,2.5621,0;-3.3125,2.2496,0;-3.81,1.3821,0;-4.0577,-1.1893,0;-3.0577,-1.1879,0;-3.5556,-2.6886,0;-4.8069,-1.7574,0;-2.3057,-2.6199,0;
Duplicates	ChEBI195493_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195493_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195493_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195493_s0_p7.sdf