CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13165_p7 (10914)

Formula C₁₅H₁₉FN₃O₂S

MW 324.39

InChIKey QSKQVZWVLOIIEV-VJQAZBKTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 3.3081

PSA 75.26

MR 91.2064

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.87346

PM7_Total_Energy_ev -3882.9217

PM7_Electronic_Energy_ev -29992.47574

PM7_Dipole_Debye 17.03834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.975

PM7_LUMO_Energy_ev -4.045

PM7_COSMO_Area_square_ang 294.39

PM7_COSMO_Volue_cubic_ang 363.48

PM7_Electron_Affinity_ev 4.045

PM7_Ionization_Energy_ev 11.975

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -8.01

PM7_Electronigativity_ev 8.01

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 8.090807061790668

OPENEYE_Name 4-fluoro-5-[[(1~{R},2~{S})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline

SMILES c1cc2cncc(c2c(c1)S(=O)(=O)N3CCC[NH2+]CC3C)F

Canonical_SMILES C[C@H]1C[NH2+]CCCN1S(=O)(=O)c1cccc2c1c(F)cnc2

InChI 1/C15H18FN3O2S/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14/h2,4-5,9-11,17H,3,6-8H2,1H3/p+1/fC15H19FN3O2S/h17H/q+1

InChI_3D 1S/C15H18FN3O2S/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14/h2,4-5,9-11,17H,3,6-8H2,1H3/p+1/t11-/m0/s1

AuxInfo 1/1/N:15,1,10,2,3,11,12,13,4,5,14,6,8,9,7,21,17,16,18,19,20,22/E:(20,21)/F:m/E:m/CRV:22.6/rA:41cCCCCCCCCCCCCCCCNN+NOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;s5d7;d3s7;;s10;s10;;s13;s14;s4d5;s11s13;s12s14;;;s8;s9s18d19d20;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s17;s17;/rC:0,1.0089,0;.8707,1.5185,0;;2.6125,1.5125,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;2.6039,-.5053,0;.8707,-.4993,0;1.9995,-4.6593,0;1.3724,-5.447,0;1.7792,-3.6806,0;-.2567,-4.665,0;-.0335,-3.6838,0;-1.7835,-3.6834,0;3.4848,1.0014,0;.3724,-5.4512,0;.8736,-3.2493,0;-.1282,-1.5004,0;1.8718,-1.4982,0;2.5983,-1.5053,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.614,2.0125,0;3.9121,-.2597,0;2.3111,-5.0503,0;2.4503,-4.4431,0;1.2626,-5.9348,0;1.8233,-5.6631,0;2.2792,-3.6809,0;1.8896,-3.193,0;-.7074,-4.4485,0;-.5679,-5.0563,0;-.1442,-3.1962,0;-1.7834,-3.1834,0;-2.2835,-3.6832,0;-1.7836,-4.1834,0;-.0776,-5.6692,0;.4853,-5.9383,0;

Duplicates DB13165_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13165_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13165_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13165_p7.sdf

Formula	C₁₅H₁₉FN₃O₂S
MW	324.39
InChIKey	QSKQVZWVLOIIEV-VJQAZBKTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	3.3081
PSA	75.26
MR	91.2064
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.87346
PM7_Total_Energy_ev	-3882.9217
PM7_Electronic_Energy_ev	-29992.47574
PM7_Dipole_Debye	17.03834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.975
PM7_LUMO_Energy_ev	-4.045
PM7_COSMO_Area_square_ang	294.39
PM7_COSMO_Volue_cubic_ang	363.48
PM7_Electron_Affinity_ev	4.045
PM7_Ionization_Energy_ev	11.975
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-8.01
PM7_Electronigativity_ev	8.01
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	8.090807061790668
OPENEYE_Name	4-fluoro-5-[[(1~{R},2~{S})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline
SMILES	c1cc2cncc(c2c(c1)S(=O)(=O)N3CCC[NH2+]CC3C)F
Canonical_SMILES	C[C@H]1C[NH2+]CCCN1S(=O)(=O)c1cccc2c1c(F)cnc2
InChI	1/C15H18FN3O2S/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14/h2,4-5,9-11,17H,3,6-8H2,1H3/p+1/fC15H19FN3O2S/h17H/q+1
InChI_3D	1S/C15H18FN3O2S/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14/h2,4-5,9-11,17H,3,6-8H2,1H3/p+1/t11-/m0/s1
AuxInfo	1/1/N:15,1,10,2,3,11,12,13,4,5,14,6,8,9,7,21,17,16,18,19,20,22/E:(20,21)/F:m/E:m/CRV:22.6/rA:41cCCCCCCCCCCCCCCCNN+NOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;s5d7;d3s7;;s10;s10;;s13;s14;s4d5;s11s13;s12s14;;;s8;s9s18d19d20;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s17;s17;/rC:0,1.0089,0;.8707,1.5185,0;;2.6125,1.5125,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;2.6039,-.5053,0;.8707,-.4993,0;1.9995,-4.6593,0;1.3724,-5.447,0;1.7792,-3.6806,0;-.2567,-4.665,0;-.0335,-3.6838,0;-1.7835,-3.6834,0;3.4848,1.0014,0;.3724,-5.4512,0;.8736,-3.2493,0;-.1282,-1.5004,0;1.8718,-1.4982,0;2.5983,-1.5053,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.614,2.0125,0;3.9121,-.2597,0;2.3111,-5.0503,0;2.4503,-4.4431,0;1.2626,-5.9348,0;1.8233,-5.6631,0;2.2792,-3.6809,0;1.8896,-3.193,0;-.7074,-4.4485,0;-.5679,-5.0563,0;-.1442,-3.1962,0;-1.7834,-3.1834,0;-2.2835,-3.6832,0;-1.7836,-4.1834,0;-.0776,-5.6692,0;.4853,-5.9383,0;
Duplicates	DB13165_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13165_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13165_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13165_p7.sdf