CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16048_p0 (12767)

Formula C₂₂H₂₃ClF₂N₄O₂S

MW 480.96

InChIKey NKQHBJNRBKHUQR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.3341

PSA 91.65

MR 122.137

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.11335

PM7_Total_Energy_ev -5721.33003

PM7_Electronic_Energy_ev -47351.64552

PM7_Dipole_Debye 2.79613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 442.8

PM7_COSMO_Volue_cubic_ang 529.44

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 3.2062816359007003

OPENEYE_Name [2-[4-[(2-chloro-4,4-difluoro-spiro[5~{H}-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methyl-pyrazol-1-yl]-3-pyridyl]methanol

SMILES c1cc(c(nc1)n2cc(c(n2)C)CN3CCC4(c5c(cc(s5)Cl)C(CO4)(F)F)CC3)CO

Canonical_SMILES OCc1cccnc1n1nc(c(c1)CN1CCC2(CC1)OCC(c1c2sc(c1)Cl)(F)F)C

InChI 1/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3

InChI_3D 1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3

AuxInfo 1/0/N:20,1,2,13,14,4,15,16,3,21,5,22,17,10,7,8,6,12,9,11,19,18,32,29,30,23,24,26,25,28,27,31/E:(4,5)(7,8)(24,25)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s3;s2;d5;d6;s8;d7;d3;;;s13;s14;;s6s17;s9s13s14;s10;s8;s7;d4s11;d10;s5s11s24;s15s16s21;s17s19;s22;s18;s18;s9s12;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s20;s21;s21;s22;s22;s28;/rC:-.8675,.4975,0;;6.8593,7.7587,0;-.8675,1.5027,0;1.8436,2.9958,0;5.8651,7.8661,0;.8675,.4975,0;2.8236,3.2025,0;5.4558,6.9537,0;3.3199,2.3345,0;.8675,1.5027,0;7.0645,6.78,0;3.4661,6.7503,0;5.0464,6.0413,0;3.0568,5.838,0;4.6371,5.1289,0;4.2848,8.5751,0;5.2797,8.6768,0;4.461,6.852,0;4.3143,2.2288,0;3.2329,4.1149,0;1.7328,-.0038,0;0,2.0104,0;2.6519,1.5898,0;1.735,2.0001,0;3.6423,5.0273,0;3.8755,7.6627,0;2.5981,-.505,0;5.0068,9.6388,0;6.1797,9.1126,0;6.197,6.2825,0;7.9768,6.3706,0;-1.3001,.2469,0;0,-.5,0;7.195,8.1293,0;-1.3012,1.7514,0;1.473,3.3314,0;2.9813,6.8727,0;3.5025,7.249,0;5.3948,6.4,0;5.4602,5.7605,0;2.7084,5.4793,0;2.6431,6.1187,0;5.1219,5.0066,0;4.6008,4.6303,0;3.8,8.6974,0;4.3211,9.0738,0;4.3672,2.726,0;4.2615,1.7316,0;4.8115,2.176,0;2.7767,4.3196,0;3.6891,3.9102,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;

Duplicates DB16048_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16048_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16048_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16048_p0.sdf

Formula	C₂₂H₂₃ClF₂N₄O₂S
MW	480.96
InChIKey	NKQHBJNRBKHUQR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.3341
PSA	91.65
MR	122.137
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.11335
PM7_Total_Energy_ev	-5721.33003
PM7_Electronic_Energy_ev	-47351.64552
PM7_Dipole_Debye	2.79613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	442.8
PM7_COSMO_Volue_cubic_ang	529.44
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	3.2062816359007003
OPENEYE_Name	[2-[4-[(2-chloro-4,4-difluoro-spiro[5~{H}-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methyl-pyrazol-1-yl]-3-pyridyl]methanol
SMILES	c1cc(c(nc1)n2cc(c(n2)C)CN3CCC4(c5c(cc(s5)Cl)C(CO4)(F)F)CC3)CO
Canonical_SMILES	OCc1cccnc1n1nc(c(c1)CN1CCC2(CC1)OCC(c1c2sc(c1)Cl)(F)F)C
InChI	1/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3
InChI_3D	1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3
AuxInfo	1/0/N:20,1,2,13,14,4,15,16,3,21,5,22,17,10,7,8,6,12,9,11,19,18,32,29,30,23,24,26,25,28,27,31/E:(4,5)(7,8)(24,25)/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s3;s2;d5;d6;s8;d7;d3;;;s13;s14;;s6s17;s9s13s14;s10;s8;s7;d4s11;d10;s5s11s24;s15s16s21;s17s19;s22;s18;s18;s9s12;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s20;s21;s21;s22;s22;s28;/rC:-.8675,.4975,0;;6.8593,7.7587,0;-.8675,1.5027,0;1.8436,2.9958,0;5.8651,7.8661,0;.8675,.4975,0;2.8236,3.2025,0;5.4558,6.9537,0;3.3199,2.3345,0;.8675,1.5027,0;7.0645,6.78,0;3.4661,6.7503,0;5.0464,6.0413,0;3.0568,5.838,0;4.6371,5.1289,0;4.2848,8.5751,0;5.2797,8.6768,0;4.461,6.852,0;4.3143,2.2288,0;3.2329,4.1149,0;1.7328,-.0038,0;0,2.0104,0;2.6519,1.5898,0;1.735,2.0001,0;3.6423,5.0273,0;3.8755,7.6627,0;2.5981,-.505,0;5.0068,9.6388,0;6.1797,9.1126,0;6.197,6.2825,0;7.9768,6.3706,0;-1.3001,.2469,0;0,-.5,0;7.195,8.1293,0;-1.3012,1.7514,0;1.473,3.3314,0;2.9813,6.8727,0;3.5025,7.249,0;5.3948,6.4,0;5.4602,5.7605,0;2.7084,5.4793,0;2.6431,6.1187,0;5.1219,5.0066,0;4.6008,4.6303,0;3.8,8.6974,0;4.3211,9.0738,0;4.3672,2.726,0;4.2615,1.7316,0;4.8115,2.176,0;2.7767,4.3196,0;3.6891,3.9102,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;
Duplicates	DB16048_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16048_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16048_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16048_p0.sdf