CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16048_p7 (12768)

Formula C₂₂H₂₄ClF₂N₄O₂S

MW 481.97

InChIKey NKQHBJNRBKHUQR-BSWDKEAQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.5483

PSA 92.85

MR 123.099

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.64885

PM7_Total_Energy_ev -5728.80872

PM7_Electronic_Energy_ev -47799.49221

PM7_Dipole_Debye 7.03297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.996

PM7_LUMO_Energy_ev -3.701

PM7_COSMO_Area_square_ang 447.76

PM7_COSMO_Volue_cubic_ang 530.28

PM7_Electron_Affinity_ev 3.701

PM7_Ionization_Energy_ev 11.996

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -7.8485

PM7_Electronigativity_ev 7.8485

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 7.426034026522001

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

SMILES c1cc(c(nc1)n2cc(c(n2)C)C[NH+]3CCC4(c5c(cc(s5)Cl)C(CO4)(F)F)CC3)CO

Canonical_SMILES OCc1cccnc1n1nc(c(c1)C[N@@H+]1CC[C@@]2(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/p+1/fC22H24ClF2N4O2S/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFFSClHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-.8675,.4975,0;;8.1694,5.7361,0;-.8675,1.5027,0;1.8436,2.9958,0;7.4768,6.4574,0;.8675,.4975,0;2.8236,3.2025,0;6.5768,6.0216,0;3.3199,2.3345,0;.8675,1.5027,0;7.6974,4.8545,0;4.9219,7.1447,0;5.6768,5.5858,0;4.0219,6.7089,0;4.7767,5.15,0;6.722,8.0163,0;7.5495,7.4547,0;5.7494,6.5831,0;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;3.9493,5.7115,0;5.822,7.5805,0;2.5981,-.505,0;7.9588,8.3671,0;8.5191,7.21,0;6.7131,5.0309,0;8.1332,3.9544,0;-1.3001,.2469,0;0,-.5,0;8.6648,5.8042,0;-1.3012,1.7514,0;1.473,3.3314,0;4.6292,7.5501,0;5.2703,7.5034,0;6.1742,5.6366,0;5.8132,5.1048,0;3.5245,6.6581,0;3.8854,7.1899,0;5.0694,4.7446,0;4.4284,4.7913,0;6.4293,8.4217,0;7.0704,8.375,0;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;3.4645,5.8339,0;

Duplicates DB16048_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16048_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16048_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16048_p7.sdf

Formula	C₂₂H₂₄ClF₂N₄O₂S
MW	481.97
InChIKey	NKQHBJNRBKHUQR-BSWDKEAQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.5483
PSA	92.85
MR	123.099
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.64885
PM7_Total_Energy_ev	-5728.80872
PM7_Electronic_Energy_ev	-47799.49221
PM7_Dipole_Debye	7.03297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.996
PM7_LUMO_Energy_ev	-3.701
PM7_COSMO_Area_square_ang	447.76
PM7_COSMO_Volue_cubic_ang	530.28
PM7_Electron_Affinity_ev	3.701
PM7_Ionization_Energy_ev	11.996
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-7.8485
PM7_Electronigativity_ev	7.8485
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	7.426034026522001
OPENEYE_Name	[2-[4-[(2-chloro-4,4-difluoro-spiro[5~{H}-thieno[2,3-c]pyran-7,4'-piperidin-1-ium]-1'-yl)methyl]-3-methyl-pyrazol-1-yl]-3-pyridyl]methanol
SMILES	c1cc(c(nc1)n2cc(c(n2)C)C[NH+]3CCC4(c5c(cc(s5)Cl)C(CO4)(F)F)CC3)CO
Canonical_SMILES	OCc1cccnc1n1nc(c(c1)C[N@@H+]1CC[C@@]2(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/p+1/fC22H24ClF2N4O2S/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFFSClHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-.8675,.4975,0;;8.1694,5.7361,0;-.8675,1.5027,0;1.8436,2.9958,0;7.4768,6.4574,0;.8675,.4975,0;2.8236,3.2025,0;6.5768,6.0216,0;3.3199,2.3345,0;.8675,1.5027,0;7.6974,4.8545,0;4.9219,7.1447,0;5.6768,5.5858,0;4.0219,6.7089,0;4.7767,5.15,0;6.722,8.0163,0;7.5495,7.4547,0;5.7494,6.5831,0;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;3.9493,5.7115,0;5.822,7.5805,0;2.5981,-.505,0;7.9588,8.3671,0;8.5191,7.21,0;6.7131,5.0309,0;8.1332,3.9544,0;-1.3001,.2469,0;0,-.5,0;8.6648,5.8042,0;-1.3012,1.7514,0;1.473,3.3314,0;4.6292,7.5501,0;5.2703,7.5034,0;6.1742,5.6366,0;5.8132,5.1048,0;3.5245,6.6581,0;3.8854,7.1899,0;5.0694,4.7446,0;4.4284,4.7913,0;6.4293,8.4217,0;7.0704,8.375,0;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;3.4645,5.8339,0;
Duplicates	DB16048_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16048_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16048_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16048_p7.sdf