CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05607_m1_p7 (5517)

Formula C₁₉H₁₈ClFN₅S

MW 402.9

InChIKey IENZFHBNCRQMNP-WZDNPTRDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.65708

PSA 94.28

MR 110.585

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.79974

PM7_Total_Energy_ev -4409.02506

PM7_Electronic_Energy_ev -33136.97676

PM7_Dipole_Debye 12.39238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.015

PM7_LUMO_Energy_ev -4.492

PM7_COSMO_Area_square_ang 400.6

PM7_COSMO_Volue_cubic_ang 455.68

PM7_Electron_Affinity_ev 4.492

PM7_Ionization_Energy_ev 11.015

PM7_Energy_Gap_ev 6.523

PM7_Global_Hardness_ev 3.2615

PM7_Global_Softness_ev 0.3066073892380806

PM7_Chemical_Potential_ev -7.7535

PM7_Electronigativity_ev 7.7535

PM7_Back_Donation_Energy_ev -0.815375

PM7_Electrophilicity_ev 9.216121761459451

OPENEYE_Name 5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-ium-1-yl]methyl]-2-fluoro-benzonitrile

SMILES C(#N)c1cc(ccc1F)C[NH+]2CCC(CC2)Nc3c4cc(sc4ncn3)Cl

Canonical_SMILES N#Cc1cc(ccc1F)C[N@@H+]1CC[C@H](CC1)Nc1ncnc2c1cc(s2)Cl

InChI 1/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)/p+1/fC19H18ClFN5S/h25-26H/q+1

InChI_3D 1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)/p+1

AuxInfo 1/1/N:2,3,14,15,16,17,4,5,1,19,6,9,7,18,8,10,13,11,12,27,25,20,21,22,24,23,26/E:(3,4)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNN+NFSClHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s1s4;s5;s2d4;s3d7;d8;s8;d5;;;s14;s15;s14s15;s9;t1;d6s11;s6d12;s16s17s19;s11s18;s10;s12s13;s13;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s24;s23;/rC:-4.5986,-8.1265,0;-4.5881,-5.1214,0;-5.4604,-5.621,0;-3.7258,-6.6269,0;2.6938,-.3125,0;0,1.0058,0;-4.598,-7.1265,0;1.736,-.0012,0;-3.7252,-5.6269,0;-5.4698,-6.6261,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-1.6341,-2.5413,0;-.0046,-3.1372,0;-1.9793,-3.4854,0;-.3498,-4.0812,0;-.6485,-2.372,0;-2.8575,-5.1299,0;-4.5991,-9.1265,0;;.868,1.5138,0;-1.3389,-4.2601,0;.8675,-1.4978,0;-6.3375,-7.1231,0;2.6938,1.3169,0;4.2858,.5024,0;-4.5856,-4.6214,0;-5.8918,-5.3682,0;-3.2933,-6.8778,0;2.8483,-.788,0;-.4337,1.2545,0;-1.6324,-2.0413,0;-2.1263,-2.4533,0;.4283,-3.3874,0;.3166,-2.754,0;-2.4115,-3.2339,0;-2.3028,-3.8667,0;-.3486,-4.5812,0;.1426,-4.1678,0;-.8184,-1.9017,0;-2.609,-5.5638,0;-3.106,-4.696,0;1.3004,-1.748,0;-1.1677,-4.7299,0;

Duplicates DB05607_m1_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05607_m1_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05607_m1_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05607_m1_p7.sdf

Formula	C₁₉H₁₈ClFN₅S
MW	402.9
InChIKey	IENZFHBNCRQMNP-WZDNPTRDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.65708
PSA	94.28
MR	110.585
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.79974
PM7_Total_Energy_ev	-4409.02506
PM7_Electronic_Energy_ev	-33136.97676
PM7_Dipole_Debye	12.39238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.015
PM7_LUMO_Energy_ev	-4.492
PM7_COSMO_Area_square_ang	400.6
PM7_COSMO_Volue_cubic_ang	455.68
PM7_Electron_Affinity_ev	4.492
PM7_Ionization_Energy_ev	11.015
PM7_Energy_Gap_ev	6.523
PM7_Global_Hardness_ev	3.2615
PM7_Global_Softness_ev	0.3066073892380806
PM7_Chemical_Potential_ev	-7.7535
PM7_Electronigativity_ev	7.7535
PM7_Back_Donation_Energy_ev	-0.815375
PM7_Electrophilicity_ev	9.216121761459451
OPENEYE_Name	5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-ium-1-yl]methyl]-2-fluoro-benzonitrile
SMILES	C(#N)c1cc(ccc1F)C[NH+]2CCC(CC2)Nc3c4cc(sc4ncn3)Cl
Canonical_SMILES	N#Cc1cc(ccc1F)C[N@@H+]1CC[C@H](CC1)Nc1ncnc2c1cc(s2)Cl
InChI	1/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)/p+1/fC19H18ClFN5S/h25-26H/q+1
InChI_3D	1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)/p+1
AuxInfo	1/1/N:2,3,14,15,16,17,4,5,1,19,6,9,7,18,8,10,13,11,12,27,25,20,21,22,24,23,26/E:(3,4)(5,6)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNN+NFSClHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s1s4;s5;s2d4;s3d7;d8;s8;d5;;;s14;s15;s14s15;s9;t1;d6s11;s6d12;s16s17s19;s11s18;s10;s12s13;s13;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s24;s23;/rC:-4.5986,-8.1265,0;-4.5881,-5.1214,0;-5.4604,-5.621,0;-3.7258,-6.6269,0;2.6938,-.3125,0;0,1.0058,0;-4.598,-7.1265,0;1.736,-.0012,0;-3.7252,-5.6269,0;-5.4698,-6.6261,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-1.6341,-2.5413,0;-.0046,-3.1372,0;-1.9793,-3.4854,0;-.3498,-4.0812,0;-.6485,-2.372,0;-2.8575,-5.1299,0;-4.5991,-9.1265,0;;.868,1.5138,0;-1.3389,-4.2601,0;.8675,-1.4978,0;-6.3375,-7.1231,0;2.6938,1.3169,0;4.2858,.5024,0;-4.5856,-4.6214,0;-5.8918,-5.3682,0;-3.2933,-6.8778,0;2.8483,-.788,0;-.4337,1.2545,0;-1.6324,-2.0413,0;-2.1263,-2.4533,0;.4283,-3.3874,0;.3166,-2.754,0;-2.4115,-3.2339,0;-2.3028,-3.8667,0;-.3486,-4.5812,0;.1426,-4.1678,0;-.8184,-1.9017,0;-2.609,-5.5638,0;-3.106,-4.696,0;1.3004,-1.748,0;-1.1677,-4.7299,0;
Duplicates	DB05607_m1_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05607_m1_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05607_m1_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05607_m1_p7.sdf