CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15292_p0 (12363)

Formula C₂₃H₂₃N₃O₃S

MW 421.51

InChIKey ZTEDNASHAWNBKQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.2021

PSA 99.33

MR 121.768

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.28144

PM7_Total_Energy_ev -4753.91779

PM7_Electronic_Energy_ev -38472.98427

PM7_Dipole_Debye 4.31729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 434.04

PM7_COSMO_Volue_cubic_ang 490.66

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 7.333

PM7_Global_Hardness_ev 3.6665

PM7_Global_Softness_ev 0.2727396699849993

PM7_Chemical_Potential_ev -4.9545

PM7_Electronigativity_ev 4.9545

PM7_Back_Donation_Energy_ev -0.916625

PM7_Electrophilicity_ev 3.3474799195417972

OPENEYE_Name 6-(3-morpholinopropyl)-2-thieno[3,2-c]pyridin-6-yl-chromen-4-one oxime

SMILES c1cc2c(cc1CCCN3CCOCC3)c(=NO)cc(o2)c4cc5c(ccs5)cn4

Canonical_SMILES O/N=c/1cc(oc2c1cc(CCCN1CCOCC1)cc2)c1ncc2c(c1)scc2

InChI 1/C23H23N3O3S/c27-25-19-13-22(20-14-23-17(15-24-20)5-11-30-23)29-21-4-3-16(12-18(19)21)2-1-6-26-7-9-28-10-8-26/h3-5,11-15,27H,1-2,6-10H2

InChI_3D 1S/C23H23N3O3S/c27-25-19-13-22(20-14-23-17(15-24-20)5-11-30-23)29-21-4-3-16(12-18(19)21)2-1-6-26-7-9-28-10-8-26/h3-5,11-15,27H,1-2,6-10H2/b25-19+

AuxInfo 1/0/N:22,21,1,2,3,23,17,18,19,20,7,4,14,5,6,10,8,9,15,13,11,16,12,24,25,26,29,28,27,30/E:(7,8)(9,10)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s3d6;s4;s1d4;s2d9;d5s8;s5;;s9s14;s13d14;;;s17;s18;s10;s21;s22;s6d13;w15;s17s18s23;s11s16;s19s20;s25;s7s12;s1;s2;s3;s4;s5;s6;s7;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s29;/rC:-2.6201,4.5067,0;-1.7435,4.0137,0;2.6938,-.3125,0;-3.4802,2.9987,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-2.6135,2.4998,0;-3.4884,3.9992,0;-1.7435,3.0067,0;1.736,1.0058,0;0,1.0058,0;-1.7376,.9963,0;-2.6097,1.4983,0;-.8675,1.5032,0;-7.8271,5.4675,0;-6.9697,6.9759,0;-8.701,5.9643,0;-7.8436,7.4726,0;-4.3578,4.4934,0;-5.2271,4.9875,0;-6.0965,5.4817,0;;-3.4744,.9961,0;-6.9659,5.9759,0;-.8694,2.5123,0;-8.7137,6.9693,0;-3.4719,-.0039,0;2.6938,1.3169,0;-2.6243,5.0067,0;-1.3119,4.2661,0;2.8483,-.788,0;-3.912,2.7466,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-1.7363,.4963,0;-7.5024,5.0873,0;-8.1455,5.082,0;-6.8014,7.4467,0;-6.4769,6.8914,0;-8.8679,5.4929,0;-9.1943,6.0458,0;-8.1661,7.8547,0;-7.5241,7.8572,0;-4.6049,4.0587,0;-4.1107,4.9281,0;-5.4742,4.5529,0;-4.9801,5.4222,0;-6.3436,5.047,0;-5.8494,5.9164,0;-3.9042,-.255,0;

Duplicates DB15292_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15292_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15292_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15292_p0.sdf

Formula	C₂₃H₂₃N₃O₃S
MW	421.51
InChIKey	ZTEDNASHAWNBKQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.2021
PSA	99.33
MR	121.768
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.28144
PM7_Total_Energy_ev	-4753.91779
PM7_Electronic_Energy_ev	-38472.98427
PM7_Dipole_Debye	4.31729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	434.04
PM7_COSMO_Volue_cubic_ang	490.66
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	7.333
PM7_Global_Hardness_ev	3.6665
PM7_Global_Softness_ev	0.2727396699849993
PM7_Chemical_Potential_ev	-4.9545
PM7_Electronigativity_ev	4.9545
PM7_Back_Donation_Energy_ev	-0.916625
PM7_Electrophilicity_ev	3.3474799195417972
OPENEYE_Name	6-(3-morpholinopropyl)-2-thieno[3,2-c]pyridin-6-yl-chromen-4-one oxime
SMILES	c1cc2c(cc1CCCN3CCOCC3)c(=NO)cc(o2)c4cc5c(ccs5)cn4
Canonical_SMILES	O/N=c/1cc(oc2c1cc(CCCN1CCOCC1)cc2)c1ncc2c(c1)scc2
InChI	1/C23H23N3O3S/c27-25-19-13-22(20-14-23-17(15-24-20)5-11-30-23)29-21-4-3-16(12-18(19)21)2-1-6-26-7-9-28-10-8-26/h3-5,11-15,27H,1-2,6-10H2
InChI_3D	1S/C23H23N3O3S/c27-25-19-13-22(20-14-23-17(15-24-20)5-11-30-23)29-21-4-3-16(12-18(19)21)2-1-6-26-7-9-28-10-8-26/h3-5,11-15,27H,1-2,6-10H2/b25-19+
AuxInfo	1/0/N:22,21,1,2,3,23,17,18,19,20,7,4,14,5,6,10,8,9,15,13,11,16,12,24,25,26,29,28,27,30/E:(7,8)(9,10)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s3d6;s4;s1d4;s2d9;d5s8;s5;;s9s14;s13d14;;;s17;s18;s10;s21;s22;s6d13;w15;s17s18s23;s11s16;s19s20;s25;s7s12;s1;s2;s3;s4;s5;s6;s7;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s29;/rC:-2.6201,4.5067,0;-1.7435,4.0137,0;2.6938,-.3125,0;-3.4802,2.9987,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-2.6135,2.4998,0;-3.4884,3.9992,0;-1.7435,3.0067,0;1.736,1.0058,0;0,1.0058,0;-1.7376,.9963,0;-2.6097,1.4983,0;-.8675,1.5032,0;-7.8271,5.4675,0;-6.9697,6.9759,0;-8.701,5.9643,0;-7.8436,7.4726,0;-4.3578,4.4934,0;-5.2271,4.9875,0;-6.0965,5.4817,0;;-3.4744,.9961,0;-6.9659,5.9759,0;-.8694,2.5123,0;-8.7137,6.9693,0;-3.4719,-.0039,0;2.6938,1.3169,0;-2.6243,5.0067,0;-1.3119,4.2661,0;2.8483,-.788,0;-3.912,2.7466,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-1.7363,.4963,0;-7.5024,5.0873,0;-8.1455,5.082,0;-6.8014,7.4467,0;-6.4769,6.8914,0;-8.8679,5.4929,0;-9.1943,6.0458,0;-8.1661,7.8547,0;-7.5241,7.8572,0;-4.6049,4.0587,0;-4.1107,4.9281,0;-5.4742,4.5529,0;-4.9801,5.4222,0;-6.3436,5.047,0;-5.8494,5.9164,0;-3.9042,-.255,0;
Duplicates	DB15292_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15292_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15292_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15292_p0.sdf