CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09128_p0 (8766)

Formula C₂₅H₂₇N₃O₂S

MW 433.57

InChIKey ZKIAIYBUSXZPLP-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.7269

PSA 76.81

MR 136.646

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.40756

PM7_Total_Energy_ev -4760.24564

PM7_Electronic_Energy_ev -38957.70844

PM7_Dipole_Debye 4.19306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.067

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 460.51

PM7_COSMO_Volue_cubic_ang 516.82

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 8.067

PM7_Energy_Gap_ev 7.299

PM7_Global_Hardness_ev 3.6495

PM7_Global_Softness_ev 0.2740101383751199

PM7_Chemical_Potential_ev -4.4175

PM7_Electronigativity_ev 4.4175

PM7_Back_Donation_Energy_ev -0.912375

PM7_Electrophilicity_ev 2.6735588779284836

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

SMILES c1cc(c2ccsc2c1)N3CCN(CC3)CCCCOc4ccc5c(c4)[nH]c(=O)cc5

Canonical_SMILES O=c1ccc2c([nH]1)cc(cc2)OCCCCN1CCN(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)/f/h26H

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)

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:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-8.6556,-4.0258,0;.8707,-.4993,0;-7.7863,-3.5199,0;;-9.5312,-3.5312,0;-8.8712,-1.0345,0;.8707,1.5185,0;-9.8732,-.9327,0;-8.6585,-2.0189,0;1.7371,0,0;-7.7926,-2.5193,0;1.7414,1.0089,0;0,1.0089,0;-9.5288,-2.5254,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-6.9338,-1.0168,0;-6.062,-2.5166,0;-6.0649,-.5116,0;-5.193,-2.0114,0;-3.4611,-.0014,0;-2.5966,.5012,0;-4.3257,-.5039,0;-1.732,1.0038,0;2.6125,1.5125,0;-6.9281,-2.0167,0;-5.1902,-1.0065,0;4.3535,1.4968,0;-.8675,1.5063,0;-10.2795,-1.8541,0;-8.6523,-4.5258,0;.8712,-.9993,0;-7.352,-3.7678,0;-.4326,-.2506,0;-9.9634,-3.7827,0;-8.5379,-.6618,0;.8707,2.0185,0;-10.1247,-.5006,0;2.6011,-1.0053,0;3.9121,-.2597,0;-7.4258,-1.1059,0;-7.1067,-.5476,0;-5.7398,-2.8989,0;-6.383,-2.8999,0;-6.3881,-.1302,0;-5.7461,-.1264,0;-4.7006,-1.925,0;-5.0215,-2.4811,0;-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;

Duplicates DB09128_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09128_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09128_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09128_p0.sdf

Formula	C₂₅H₂₇N₃O₂S
MW	433.57
InChIKey	ZKIAIYBUSXZPLP-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.7269
PSA	76.81
MR	136.646
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.40756
PM7_Total_Energy_ev	-4760.24564
PM7_Electronic_Energy_ev	-38957.70844
PM7_Dipole_Debye	4.19306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.067
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	460.51
PM7_COSMO_Volue_cubic_ang	516.82
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	8.067
PM7_Energy_Gap_ev	7.299
PM7_Global_Hardness_ev	3.6495
PM7_Global_Softness_ev	0.2740101383751199
PM7_Chemical_Potential_ev	-4.4175
PM7_Electronigativity_ev	4.4175
PM7_Back_Donation_Energy_ev	-0.912375
PM7_Electrophilicity_ev	2.6735588779284836
OPENEYE_Name	7-[4-[4-(benzothiophen-4-yl)piperazin-1-yl]butoxy]-1~{H}-quinolin-2-one
SMILES	c1cc(c2ccsc2c1)N3CCN(CC3)CCCCOc4ccc5c(c4)[nH]c(=O)cc5
Canonical_SMILES	O=c1ccc2c([nH]1)cc(cc2)OCCCCN1CCN(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)/f/h26H
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)
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:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-8.6556,-4.0258,0;.8707,-.4993,0;-7.7863,-3.5199,0;;-9.5312,-3.5312,0;-8.8712,-1.0345,0;.8707,1.5185,0;-9.8732,-.9327,0;-8.6585,-2.0189,0;1.7371,0,0;-7.7926,-2.5193,0;1.7414,1.0089,0;0,1.0089,0;-9.5288,-2.5254,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-6.9338,-1.0168,0;-6.062,-2.5166,0;-6.0649,-.5116,0;-5.193,-2.0114,0;-3.4611,-.0014,0;-2.5966,.5012,0;-4.3257,-.5039,0;-1.732,1.0038,0;2.6125,1.5125,0;-6.9281,-2.0167,0;-5.1902,-1.0065,0;4.3535,1.4968,0;-.8675,1.5063,0;-10.2795,-1.8541,0;-8.6523,-4.5258,0;.8712,-.9993,0;-7.352,-3.7678,0;-.4326,-.2506,0;-9.9634,-3.7827,0;-8.5379,-.6618,0;.8707,2.0185,0;-10.1247,-.5006,0;2.6011,-1.0053,0;3.9121,-.2597,0;-7.4258,-1.1059,0;-7.1067,-.5476,0;-5.7398,-2.8989,0;-6.383,-2.8999,0;-6.3881,-.1302,0;-5.7461,-.1264,0;-4.7006,-1.925,0;-5.0215,-2.4811,0;-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;
Duplicates	DB09128_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09128_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09128_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09128_p0.sdf