CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197793 (2540688)

Formula C₁₈H₂₇N₃O₂S₃

MW 413.61

InChIKey WQZRVNNDDVALJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 6.3296

PSA 130.93

MR 114.899

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.93997

PM7_Total_Energy_ev -4255.37792

PM7_Electronic_Energy_ev -36230.49259

PM7_Dipole_Debye 5.95699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -1.6

PM7_COSMO_Area_square_ang 407.78

PM7_COSMO_Volue_cubic_ang 498.18

PM7_Electron_Affinity_ev 1.6

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 7.002

PM7_Global_Hardness_ev 3.501

PM7_Global_Softness_ev 0.2856326763781777

PM7_Chemical_Potential_ev -5.101

PM7_Electronigativity_ev 5.101

PM7_Back_Donation_Energy_ev -0.87525

PM7_Electrophilicity_ev 3.7161098257640672

OPENEYE_Name ~{N}-[2,4-bis(butylsulfanyl)quinazolin-6-yl]ethanesulfonamide

SMILES c1cc(cc2c1nc(nc2SCCCC)SCCCC)NS(=O)(=O)CC

Canonical_SMILES CCCCSc1nc(SCCCC)nc2c1cc(cc2)NS(=O)(=O)CC

InChI 1/C18H27N3O2S3/c1-4-7-11-24-17-15-13-14(21-26(22,23)6-3)9-10-16(15)19-18(20-17)25-12-8-5-2/h9-10,13,21H,4-8,11-12H2,1-3H3

InChI_3D 1S/C18H27N3O2S3/c1-4-7-11-24-17-15-13-14(21-26(22,23)6-3)9-10-16(15)19-18(20-17)25-12-8-5-2/h9-10,13,21H,4-8,11-12H2,1-3H3

AuxInfo 1/0/N:9,10,11,12,13,18,14,15,2,1,16,17,3,6,4,5,7,8,19,20,21,22,23,24,25,26/E:(22,23)/CRV:26.6/rA:53nCCCCCCCCCCCCCCCCCCNNNOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;;s9;s10;s12;s13;s14;s15;s11;s5d8;d7s8;s6;;;s7s16;s8s17;s18s21d22d23;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;6.0677,-3.4992,0;4.3381,5.5082,0;-4.1145,.619,0;5.2017,-2.9991,0;4.3384,4.5082,0;4.3357,-2.499,0;4.3387,3.5082,0;3.4697,-1.999,0;4.3391,2.5082,0;-3.2478,.1202,0;2.6012,1.5123,0;3.4748,.0023,0;-1.5143,-.8772,0;-2.8798,-1.2452,0;-1.8823,.4883,0;2.6037,-1.4989,0;4.3394,1.5082,0;-2.381,-.3785,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;6.3177,-3.0662,0;5.8176,-3.9322,0;6.5007,-3.7492,0;3.8381,5.508,0;4.8381,5.5083,0;4.338,6.0082,0;-3.8652,1.0524,0;-4.3639,.1856,0;-4.5479,.8683,0;4.9517,-3.4321,0;5.4517,-2.5661,0;4.8384,4.5083,0;3.8384,4.508,0;4.0857,-2.932,0;4.5857,-2.066,0;4.8387,3.5083,0;3.8387,3.508,0;3.2197,-2.432,0;3.7197,-1.566,0;4.8391,2.5083,0;3.8391,2.508,0;-3.4971,-.3131,0;-2.9984,.5536,0;-1.5135,-1.3772,0;

Duplicates CHEMBL5197793

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197793.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197793.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197793.sdf

Formula	C₁₈H₂₇N₃O₂S₃
MW	413.61
InChIKey	WQZRVNNDDVALJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	6.3296
PSA	130.93
MR	114.899
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.93997
PM7_Total_Energy_ev	-4255.37792
PM7_Electronic_Energy_ev	-36230.49259
PM7_Dipole_Debye	5.95699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-1.6
PM7_COSMO_Area_square_ang	407.78
PM7_COSMO_Volue_cubic_ang	498.18
PM7_Electron_Affinity_ev	1.6
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	7.002
PM7_Global_Hardness_ev	3.501
PM7_Global_Softness_ev	0.2856326763781777
PM7_Chemical_Potential_ev	-5.101
PM7_Electronigativity_ev	5.101
PM7_Back_Donation_Energy_ev	-0.87525
PM7_Electrophilicity_ev	3.7161098257640672
OPENEYE_Name	~{N}-[2,4-bis(butylsulfanyl)quinazolin-6-yl]ethanesulfonamide
SMILES	c1cc(cc2c1nc(nc2SCCCC)SCCCC)NS(=O)(=O)CC
Canonical_SMILES	CCCCSc1nc(SCCCC)nc2c1cc(cc2)NS(=O)(=O)CC
InChI	1/C18H27N3O2S3/c1-4-7-11-24-17-15-13-14(21-26(22,23)6-3)9-10-16(15)19-18(20-17)25-12-8-5-2/h9-10,13,21H,4-8,11-12H2,1-3H3
InChI_3D	1S/C18H27N3O2S3/c1-4-7-11-24-17-15-13-14(21-26(22,23)6-3)9-10-16(15)19-18(20-17)25-12-8-5-2/h9-10,13,21H,4-8,11-12H2,1-3H3
AuxInfo	1/0/N:9,10,11,12,13,18,14,15,2,1,16,17,3,6,4,5,7,8,19,20,21,22,23,24,25,26/E:(22,23)/CRV:26.6/rA:53nCCCCCCCCCCCCCCCCCCNNNOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;;s9;s10;s12;s13;s14;s15;s11;s5d8;d7s8;s6;;;s7s16;s8s17;s18s21d22d23;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;6.0677,-3.4992,0;4.3381,5.5082,0;-4.1145,.619,0;5.2017,-2.9991,0;4.3384,4.5082,0;4.3357,-2.499,0;4.3387,3.5082,0;3.4697,-1.999,0;4.3391,2.5082,0;-3.2478,.1202,0;2.6012,1.5123,0;3.4748,.0023,0;-1.5143,-.8772,0;-2.8798,-1.2452,0;-1.8823,.4883,0;2.6037,-1.4989,0;4.3394,1.5082,0;-2.381,-.3785,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;6.3177,-3.0662,0;5.8176,-3.9322,0;6.5007,-3.7492,0;3.8381,5.508,0;4.8381,5.5083,0;4.338,6.0082,0;-3.8652,1.0524,0;-4.3639,.1856,0;-4.5479,.8683,0;4.9517,-3.4321,0;5.4517,-2.5661,0;4.8384,4.5083,0;3.8384,4.508,0;4.0857,-2.932,0;4.5857,-2.066,0;4.8387,3.5083,0;3.8387,3.508,0;3.2197,-2.432,0;3.7197,-1.566,0;4.8391,2.5083,0;3.8391,2.508,0;-3.4971,-.3131,0;-2.9984,.5536,0;-1.5135,-1.3772,0;
Duplicates	CHEMBL5197793
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197793.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197793.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197793.sdf