CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11718 (9421)

Formula C₂₂H₂₇ClFN₇O₄S

MW 540.01

InChIKey CMJCXYNUCSMDBY-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.57

logP 5.5261

PSA 148.51

MR 135.812

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.77058

PM7_Total_Energy_ev -6459.75793

PM7_Electronic_Energy_ev -61789.25759

PM7_Dipole_Debye 8.98865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 472.89

PM7_COSMO_Volue_cubic_ang 606.26

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 2.685149795623948

OPENEYE_Name methyl ~{N}-[(1~{S})-2-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-isopropyl-pyrazol-4-yl]pyrimidin-2-yl]amino]-1-methyl-ethyl]carbamate

SMILES c1cnc(nc1c2cn(nc2c3cc(cc(c3F)NS(=O)(=O)C)Cl)C(C)C)NCC(C)NC(=O)OC

Canonical_SMILES COC(=O)N[C@H](CNc1nccc(n1)c1cn(nc1c1cc(Cl)cc(c1F)NS(=O)(=O)C)C(C)C)C

InChI 1/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/f/h26-27H

InChI_3D 1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1

AuxInfo 1/1/N:15,16,17,18,19,1,4,2,3,20,5,21,22,10,6,7,11,8,9,12,13,14,36,34,23,28,29,24,25,27,26,30,31,32,33,35/E:(1,2)(33,34)/F:m/E:m/CRV:36.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;d5;s3;s6d8;s2d3;s1s7;s6s7;;;;;;;;;s15s16;s17s20;s4d13;d11s13;d12;s5s21s25;s8;s13s20;s14s22;d14;;;s14s18;s9;s19s27d31d32;s10;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s27;s28;s29;/rC:;-1.8129,-.5595,0;-3.5101,-.9197,0;0,1.0051,0;1.6769,-2.0873,0;-1.6042,-1.5428,0;.8674,-1.4976,0;-3.3014,-1.903,0;-2.3495,-2.2095,0;-2.7669,-.243,0;.8674,-.4976,0;.0592,-2.0864,0;1.7348,1.0051,0;4.1055,2.6322,0;3.2061,-3.8681,0;1.5882,-5.0438,0;2.6109,4.5026,0;5.608,3.4939,0;-6.5034,-2.4597,0;2.6052,2.5026,0;2.3972,-4.4559,0;2.608,3.5026,0;.8674,1.5126,0;1.7348,0,0;.3638,-3.0393,0;1.3684,-3.0402,0;-4.6005,-3.0755,0;2.6023,1.5026,0;3.608,3.4997,0;3.603,1.7677,0;-5.8598,-3.7191,0;-5.244,-1.8162,0;5.1055,2.6293,0;-2.1419,-3.1878,0;-5.5519,-2.7676,0;-2.9746,.7352,0;-.4327,-.2506,0;-1.4403,-.2261,0;-3.9861,-.7665,0;-.4337,1.2538,0;2.1524,-1.9329,0;3.5,-4.2725,0;2.9122,-3.4636,0;3.6106,-3.5741,0;1.8821,-5.4482,0;1.2943,-4.6393,0;1.1837,-5.3377,0;2.1109,4.504,0;3.1109,4.5011,0;2.6124,5.0026,0;6.0403,3.2427,0;5.1757,3.7452,0;5.8593,3.9262,0;-6.3494,-1.984,0;-6.6573,-2.9354,0;-6.9791,-2.3058,0;3.1052,2.5011,0;2.1052,2.504,0;2.6911,-4.8604,0;2.108,3.504,0;-4.496,-3.5645,0;3.0346,1.2513,0;3.8593,3.932,0;

Duplicates DB11718

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11718.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11718.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11718.sdf

Formula	C₂₂H₂₇ClFN₇O₄S
MW	540.01
InChIKey	CMJCXYNUCSMDBY-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.57
logP	5.5261
PSA	148.51
MR	135.812
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.77058
PM7_Total_Energy_ev	-6459.75793
PM7_Electronic_Energy_ev	-61789.25759
PM7_Dipole_Debye	8.98865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	472.89
PM7_COSMO_Volue_cubic_ang	606.26
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	2.685149795623948
OPENEYE_Name	methyl ~{N}-[(1~{S})-2-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-isopropyl-pyrazol-4-yl]pyrimidin-2-yl]amino]-1-methyl-ethyl]carbamate
SMILES	c1cnc(nc1c2cn(nc2c3cc(cc(c3F)NS(=O)(=O)C)Cl)C(C)C)NCC(C)NC(=O)OC
Canonical_SMILES	COC(=O)N[C@H](CNc1nccc(n1)c1cn(nc1c1cc(Cl)cc(c1F)NS(=O)(=O)C)C(C)C)C
InChI	1/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/f/h26-27H
InChI_3D	1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1
AuxInfo	1/1/N:15,16,17,18,19,1,4,2,3,20,5,21,22,10,6,7,11,8,9,12,13,14,36,34,23,28,29,24,25,27,26,30,31,32,33,35/E:(1,2)(33,34)/F:m/E:m/CRV:36.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d2;d5;s3;s6d8;s2d3;s1s7;s6s7;;;;;;;;;s15s16;s17s20;s4d13;d11s13;d12;s5s21s25;s8;s13s20;s14s22;d14;;;s14s18;s9;s19s27d31d32;s10;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s27;s28;s29;/rC:;-1.8129,-.5595,0;-3.5101,-.9197,0;0,1.0051,0;1.6769,-2.0873,0;-1.6042,-1.5428,0;.8674,-1.4976,0;-3.3014,-1.903,0;-2.3495,-2.2095,0;-2.7669,-.243,0;.8674,-.4976,0;.0592,-2.0864,0;1.7348,1.0051,0;4.1055,2.6322,0;3.2061,-3.8681,0;1.5882,-5.0438,0;2.6109,4.5026,0;5.608,3.4939,0;-6.5034,-2.4597,0;2.6052,2.5026,0;2.3972,-4.4559,0;2.608,3.5026,0;.8674,1.5126,0;1.7348,0,0;.3638,-3.0393,0;1.3684,-3.0402,0;-4.6005,-3.0755,0;2.6023,1.5026,0;3.608,3.4997,0;3.603,1.7677,0;-5.8598,-3.7191,0;-5.244,-1.8162,0;5.1055,2.6293,0;-2.1419,-3.1878,0;-5.5519,-2.7676,0;-2.9746,.7352,0;-.4327,-.2506,0;-1.4403,-.2261,0;-3.9861,-.7665,0;-.4337,1.2538,0;2.1524,-1.9329,0;3.5,-4.2725,0;2.9122,-3.4636,0;3.6106,-3.5741,0;1.8821,-5.4482,0;1.2943,-4.6393,0;1.1837,-5.3377,0;2.1109,4.504,0;3.1109,4.5011,0;2.6124,5.0026,0;6.0403,3.2427,0;5.1757,3.7452,0;5.8593,3.9262,0;-6.3494,-1.984,0;-6.6573,-2.9354,0;-6.9791,-2.3058,0;3.1052,2.5011,0;2.1052,2.504,0;2.6911,-4.8604,0;2.108,3.504,0;-4.496,-3.5645,0;3.0346,1.2513,0;3.8593,3.932,0;
Duplicates	DB11718
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11718.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11718.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11718.sdf