CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05607_m1_p0 (5516)

Formula C₁₉H₁₇ClFN₅S

MW 401.89

InChIKey IENZFHBNCRQMNP-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.44288

PSA 93.08

MR 109.623

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.44086

PM7_Total_Energy_ev -4402.09637

PM7_Electronic_Energy_ev -32723.3195

PM7_Dipole_Debye 4.84431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -1.107

PM7_COSMO_Area_square_ang 396.22

PM7_COSMO_Volue_cubic_ang 450.07

PM7_Electron_Affinity_ev 1.107

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 3.2065263615295483

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

SMILES C(#N)c1cc(ccc1F)CN2CCC(CC2)Nc3c4cc(sc4ncn3)Cl

Canonical_SMILES N#Cc1cc(ccc1F)CN1CCC(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)/f/h25H

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)

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:44nCCCCCCCCCCCCCCCCCCCNNNNNFSClHHHHHHHHHHHHHHHHH/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;/rC:-1.0832,-8.6128,0;-3.0114,-6.3078,0;-3.3566,-7.2519,0;-1.3819,-6.9037,0;2.6938,-.3125,0;0,1.0058,0;-1.7271,-7.8477,0;1.736,-.0012,0;-2.0258,-6.1385,0;-2.7162,-8.0266,0;.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;-1.6823,-5.1993,0;-.4393,-9.3779,0;;.868,1.5138,0;-1.3389,-4.2601,0;.8675,-1.4978,0;-3.0596,-8.9658,0;2.6938,1.3169,0;4.2858,.5024,0;-3.3316,-5.9239,0;-3.8493,-7.3365,0;-.8895,-6.8169,0;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;-1.2128,-5.371,0;-2.1519,-5.0276,0;1.3004,-1.748,0;

Duplicates DB05607_m1_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05607_m1_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05607_m1_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05607_m1_p0.sdf

Formula	C₁₉H₁₇ClFN₅S
MW	401.89
InChIKey	IENZFHBNCRQMNP-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.44288
PSA	93.08
MR	109.623
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.44086
PM7_Total_Energy_ev	-4402.09637
PM7_Electronic_Energy_ev	-32723.3195
PM7_Dipole_Debye	4.84431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-1.107
PM7_COSMO_Area_square_ang	396.22
PM7_COSMO_Volue_cubic_ang	450.07
PM7_Electron_Affinity_ev	1.107
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	3.2065263615295483
OPENEYE_Name	5-[[4-[(6-chlorothieno[2,3-d]pyrimidin-4-yl)amino]-1-piperidyl]methyl]-2-fluoro-benzonitrile
SMILES	C(#N)c1cc(ccc1F)CN2CCC(CC2)Nc3c4cc(sc4ncn3)Cl
Canonical_SMILES	N#Cc1cc(ccc1F)CN1CCC(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)/f/h25H
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)
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:44nCCCCCCCCCCCCCCCCCCCNNNNNFSClHHHHHHHHHHHHHHHHH/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;/rC:-1.0832,-8.6128,0;-3.0114,-6.3078,0;-3.3566,-7.2519,0;-1.3819,-6.9037,0;2.6938,-.3125,0;0,1.0058,0;-1.7271,-7.8477,0;1.736,-.0012,0;-2.0258,-6.1385,0;-2.7162,-8.0266,0;.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;-1.6823,-5.1993,0;-.4393,-9.3779,0;;.868,1.5138,0;-1.3389,-4.2601,0;.8675,-1.4978,0;-3.0596,-8.9658,0;2.6938,1.3169,0;4.2858,.5024,0;-3.3316,-5.9239,0;-3.8493,-7.3365,0;-.8895,-6.8169,0;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;-1.2128,-5.371,0;-2.1519,-5.0276,0;1.3004,-1.748,0;
Duplicates	DB05607_m1_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05607_m1_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05607_m1_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05607_m1_p0.sdf