CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09128_p7 (8767)

Formula C₂₅H₂₈N₃O₂S

MW 434.58

InChIKey ZKIAIYBUSXZPLP-SYBSQWRMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.9411

PSA 78.01

MR 137.608

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.47174

PM7_Total_Energy_ev -4767.40274

PM7_Electronic_Energy_ev -39415.74421

PM7_Dipole_Debye 12.77979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.626

PM7_LUMO_Energy_ev -3.899

PM7_COSMO_Area_square_ang 462.76

PM7_COSMO_Volue_cubic_ang 521.53

PM7_Electron_Affinity_ev 3.899

PM7_Ionization_Energy_ev 10.626

PM7_Energy_Gap_ev 6.727

PM7_Global_Hardness_ev 3.3635

PM7_Global_Softness_ev 0.2973093503790694

PM7_Chemical_Potential_ev -7.2625

PM7_Electronigativity_ev 7.2625

PM7_Back_Donation_Energy_ev -0.840875

PM7_Electrophilicity_ev 7.84062825182102

OPENEYE_Name 7-[4-[4-(benzothiophen-4-yl)piperazin-1-ium-1-yl]butoxy]-1~{H}-quinolin-2-one

SMILES c1cc(c2ccsc2c1)N3CC[NH+](CC3)CCCCOc4ccc5c(c4)[nH]c(=O)cc5

Canonical_SMILES O=c1ccc2c([nH]1)cc(cc2)OCCCC[NH+]1CCN(CC1)c1cccc2c1ccs2

InChI 1/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)/p+1/fC25H28N3O2S/h26-27H/q+1

InChI_3D 1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)/p+1

AuxInfo 1/1/N:22,23,1,3,5,2,15,4,16,6,24,20,21,18,19,25,8,7,10,13,9,12,11,14,17,26,28,27,29,30,31/E:(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;d6;s6;s2;s3d9;s7d10;s4d7;d5s9;s10;d15;s16;;;s18;s19;;s22;s22;s23;s12s17;s11s18s19;s20s21s24;d17;s13s25;s8s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:-10.4342,-1.46,0;.8707,-.4993,0;-9.4434,-1.6331,0;;-10.7852,-.5175,0;-8.6719,.9667,0;.8707,1.5185,0;-9.3727,1.6901,0;-9.1434,.0768,0;1.7371,0,0;-8.8036,-.8638,0;1.7414,1.0089,0;0,1.0089,0;-10.1354,.2501,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-7.1788,-.2679,0;-7.4782,-1.9767,0;-6.1888,-.4414,0;-6.4882,-2.1502,0;-3.4611,-.0014,0;-2.5966,.5012,0;-4.3257,-.5039,0;-1.732,1.0038,0;2.6125,1.5125,0;-7.8186,-1.0364,0;-5.8386,-1.3834,0;4.3535,1.4968,0;-.8675,1.5063,0;-10.277,1.2471,0;-10.7538,-1.8445,0;.8712,-.9993,0;-9.271,-2.1025,0;-.4326,-.2506,0;-11.2777,-.4315,0;-8.1769,1.037,0;.8707,2.0185,0;-9.2866,2.1826,0;2.6011,-1.0053,0;3.9121,-.2597,0;-7.6125,-.0192,0;-7.0087,.2023,0;-7.4782,-2.4767,0;-7.9707,-2.0631,0;-6.1902,.0586,0;-5.6968,-.3522,0;-6.0559,-2.4014,0;-6.6597,-2.6199,0;-3.2098,-.4336,0;-3.7124,.4309,0;-2.8479,.9335,0;-2.3453,.0689,0;-4.0744,-.9362,0;-4.5769,-.0716,0;-1.9833,1.436,0;-1.4808,.5715,0;2.614,2.0125,0;-5.5176,-1.7667,0;

Duplicates DB09128_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09128_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09128_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09128_p7.sdf

Formula	C₂₅H₂₈N₃O₂S
MW	434.58
InChIKey	ZKIAIYBUSXZPLP-SYBSQWRMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.9411
PSA	78.01
MR	137.608
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.47174
PM7_Total_Energy_ev	-4767.40274
PM7_Electronic_Energy_ev	-39415.74421
PM7_Dipole_Debye	12.77979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.626
PM7_LUMO_Energy_ev	-3.899
PM7_COSMO_Area_square_ang	462.76
PM7_COSMO_Volue_cubic_ang	521.53
PM7_Electron_Affinity_ev	3.899
PM7_Ionization_Energy_ev	10.626
PM7_Energy_Gap_ev	6.727
PM7_Global_Hardness_ev	3.3635
PM7_Global_Softness_ev	0.2973093503790694
PM7_Chemical_Potential_ev	-7.2625
PM7_Electronigativity_ev	7.2625
PM7_Back_Donation_Energy_ev	-0.840875
PM7_Electrophilicity_ev	7.84062825182102
OPENEYE_Name	7-[4-[4-(benzothiophen-4-yl)piperazin-1-ium-1-yl]butoxy]-1~{H}-quinolin-2-one
SMILES	c1cc(c2ccsc2c1)N3CC[NH+](CC3)CCCCOc4ccc5c(c4)[nH]c(=O)cc5
Canonical_SMILES	O=c1ccc2c([nH]1)cc(cc2)OCCCC[NH+]1CCN(CC1)c1cccc2c1ccs2
InChI	1/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)/p+1/fC25H28N3O2S/h26-27H/q+1
InChI_3D	1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)/p+1
AuxInfo	1/1/N:22,23,1,3,5,2,15,4,16,6,24,20,21,18,19,25,8,7,10,13,9,12,11,14,17,26,28,27,29,30,31/E:(12,13)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;d6;s6;s2;s3d9;s7d10;s4d7;d5s9;s10;d15;s16;;;s18;s19;;s22;s22;s23;s12s17;s11s18s19;s20s21s24;d17;s13s25;s8s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:-10.4342,-1.46,0;.8707,-.4993,0;-9.4434,-1.6331,0;;-10.7852,-.5175,0;-8.6719,.9667,0;.8707,1.5185,0;-9.3727,1.6901,0;-9.1434,.0768,0;1.7371,0,0;-8.8036,-.8638,0;1.7414,1.0089,0;0,1.0089,0;-10.1354,.2501,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-7.1788,-.2679,0;-7.4782,-1.9767,0;-6.1888,-.4414,0;-6.4882,-2.1502,0;-3.4611,-.0014,0;-2.5966,.5012,0;-4.3257,-.5039,0;-1.732,1.0038,0;2.6125,1.5125,0;-7.8186,-1.0364,0;-5.8386,-1.3834,0;4.3535,1.4968,0;-.8675,1.5063,0;-10.277,1.2471,0;-10.7538,-1.8445,0;.8712,-.9993,0;-9.271,-2.1025,0;-.4326,-.2506,0;-11.2777,-.4315,0;-8.1769,1.037,0;.8707,2.0185,0;-9.2866,2.1826,0;2.6011,-1.0053,0;3.9121,-.2597,0;-7.6125,-.0192,0;-7.0087,.2023,0;-7.4782,-2.4767,0;-7.9707,-2.0631,0;-6.1902,.0586,0;-5.6968,-.3522,0;-6.0559,-2.4014,0;-6.6597,-2.6199,0;-3.2098,-.4336,0;-3.7124,.4309,0;-2.8479,.9335,0;-2.3453,.0689,0;-4.0744,-.9362,0;-4.5769,-.0716,0;-1.9833,1.436,0;-1.4808,.5715,0;2.614,2.0125,0;-5.5176,-1.7667,0;
Duplicates	DB09128_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09128_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09128_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09128_p7.sdf