CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12476 (10240)

Formula C₁₇H₂₃N₅O₂S

MW 361.46

InChIKey YZOQZEXYFLXNKA-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 4.1114

PSA 111.28

MR 101.467

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.44841

PM7_Total_Energy_ev -4096.59944

PM7_Electronic_Energy_ev -33048.66078

PM7_Dipole_Debye 10.4843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.027

PM7_LUMO_Energy_ev -0.266

PM7_COSMO_Area_square_ang 368.96

PM7_COSMO_Volue_cubic_ang 426.34

PM7_Electron_Affinity_ev 0.266

PM7_Ionization_Energy_ev 8.027

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -4.1465

PM7_Electronigativity_ev 4.1465

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 2.215366866383198

OPENEYE_Name ~{N}-[4-(4-amino-2-ethyl-imidazo[4,5-c]quinolin-1-yl)butyl]methanesulfonamide

SMILES c1ccc2c(c1)c3c(c(n2)N)nc(n3CCCCNS(=O)(=O)C)CC

Canonical_SMILES CCc1nc2c(n1CCCCNS(=O)(=O)C)c1ccccc1nc2N

InChI 1/C17H23N5O2S/c1-3-14-21-15-16(12-8-4-5-9-13(12)20-17(15)18)22(14)11-7-6-10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3,(H2,18,20)/f/h18H2

InChI_3D 1S/C17H23N5O2S/c1-3-14-21-15-16(12-8-4-5-9-13(12)20-17(15)18)22(14)11-7-6-10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3,(H2,18,20)

AuxInfo 1/1/N:11,12,13,1,2,15,14,3,4,17,16,5,6,10,7,8,9,21,22,18,19,20,23,24,25/E:(23,24)/F:m/E:m/CRV:25.6/rA:48nCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;;;;s10s11;;s14;s14;s15;s6d9;s7d10;s8s10s16;s9;s17;;;s12s22d23d24;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;s21;s22;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;3.4748,.0022,0;3.817,2.5999,0;4.8225,4.3287,0;-2.4774,5.8144,0;4.3198,3.4643,0;1.4805,3.9881,0;.8137,4.7334,0;2.1472,3.2429,0;.147,5.4787,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;-.5198,6.224,0;-1.7034,6.998,0;-1.2938,5.0404,0;-1.4986,6.0192,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.3903,4.5801,0;5.2548,4.0774,0;5.0739,4.7609,0;-2.375,5.325,0;-2.5798,6.3038,0;-2.9668,5.712,0;3.8876,3.7157,0;4.752,3.2129,0;1.1078,3.6548,0;1.8531,4.3215,0;.4411,4.4,0;1.1863,5.0668,0;2.5199,3.5763,0;1.7746,2.9095,0;-.2257,5.1453,0;.5196,5.8121,0;4.7739,-.2474,0;4.3412,-.9975,0;-.3638,6.699,0;

Duplicates DB12476

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12476.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12476.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12476.sdf

Formula	C₁₇H₂₃N₅O₂S
MW	361.46
InChIKey	YZOQZEXYFLXNKA-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	4.1114
PSA	111.28
MR	101.467
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.44841
PM7_Total_Energy_ev	-4096.59944
PM7_Electronic_Energy_ev	-33048.66078
PM7_Dipole_Debye	10.4843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.027
PM7_LUMO_Energy_ev	-0.266
PM7_COSMO_Area_square_ang	368.96
PM7_COSMO_Volue_cubic_ang	426.34
PM7_Electron_Affinity_ev	0.266
PM7_Ionization_Energy_ev	8.027
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-4.1465
PM7_Electronigativity_ev	4.1465
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	2.215366866383198
OPENEYE_Name	~{N}-[4-(4-amino-2-ethyl-imidazo[4,5-c]quinolin-1-yl)butyl]methanesulfonamide
SMILES	c1ccc2c(c1)c3c(c(n2)N)nc(n3CCCCNS(=O)(=O)C)CC
Canonical_SMILES	CCc1nc2c(n1CCCCNS(=O)(=O)C)c1ccccc1nc2N
InChI	1/C17H23N5O2S/c1-3-14-21-15-16(12-8-4-5-9-13(12)20-17(15)18)22(14)11-7-6-10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3,(H2,18,20)/f/h18H2
InChI_3D	1S/C17H23N5O2S/c1-3-14-21-15-16(12-8-4-5-9-13(12)20-17(15)18)22(14)11-7-6-10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3,(H2,18,20)
AuxInfo	1/1/N:11,12,13,1,2,15,14,3,4,17,16,5,6,10,7,8,9,21,22,18,19,20,23,24,25/E:(23,24)/F:m/E:m/CRV:25.6/rA:48nCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;;;;s10s11;;s14;s14;s15;s6d9;s7d10;s8s10s16;s9;s17;;;s12s22d23d24;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;s21;s22;/rC:0,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;3.4748,.0022,0;3.817,2.5999,0;4.8225,4.3287,0;-2.4774,5.8144,0;4.3198,3.4643,0;1.4805,3.9881,0;.8137,4.7334,0;2.1472,3.2429,0;.147,5.4787,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;4.341,-.4975,0;-.5198,6.224,0;-1.7034,6.998,0;-1.2938,5.0404,0;-1.4986,6.0192,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.8677,-.9978,0;4.3903,4.5801,0;5.2548,4.0774,0;5.0739,4.7609,0;-2.375,5.325,0;-2.5798,6.3038,0;-2.9668,5.712,0;3.8876,3.7157,0;4.752,3.2129,0;1.1078,3.6548,0;1.8531,4.3215,0;.4411,4.4,0;1.1863,5.0668,0;2.5199,3.5763,0;1.7746,2.9095,0;-.2257,5.1453,0;.5196,5.8121,0;4.7739,-.2474,0;4.3412,-.9975,0;-.3638,6.699,0;
Duplicates	DB12476
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12476.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12476.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12476.sdf