CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15292_p7 (12364)

Formula C₂₃H₂₄N₃O₃S

MW 422.52

InChIKey ZTEDNASHAWNBKQ-POXZZNRENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.4163

PSA 100.53

MR 122.73

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.83734

PM7_Total_Energy_ev -4761.09385

PM7_Electronic_Energy_ev -39022.21772

PM7_Dipole_Debye 25.35808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.221

PM7_LUMO_Energy_ev -4.004

PM7_COSMO_Area_square_ang 435.61

PM7_COSMO_Volue_cubic_ang 495.5

PM7_Electron_Affinity_ev 4.004

PM7_Ionization_Energy_ev 10.221

PM7_Energy_Gap_ev 6.217

PM7_Global_Hardness_ev 3.1085

PM7_Global_Softness_ev 0.32169856844137046

PM7_Chemical_Potential_ev -7.1125

PM7_Electronigativity_ev 7.1125

PM7_Back_Donation_Energy_ev -0.777125

PM7_Electrophilicity_ev 8.136988298214574

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

SMILES c1cc2c(cc1CCC[NH+]3CCOCC3)c(=NO)cc(o2)c4cc5c(ccs5)cn4

Canonical_SMILES O/N=c/1cc(oc2c1cc(CCC[NH+]1CCOCC1)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/p+1/fC23H24N3O3S/h26H/q+1

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/p+1/b25-19+

AuxInfo 1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-8.6045,6.5097,0;-6.9788,7.1156,0;-8.9556,7.4516,0;-7.3299,8.0575,0;-4.3578,4.4934,0;-5.2271,4.9875,0;-6.0965,5.4817,0;;-3.4744,.9961,0;-7.6179,6.3465,0;-.8694,2.5123,0;-8.32,8.2303,0;-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;-8.5997,6.0097,0;-9.0962,6.4186,0;-6.5475,7.3685,0;-6.6552,6.7345,0;-9.3862,7.1974,0;-9.2814,7.8308,0;-7.3317,8.5575,0;-6.838,8.1472,0;-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;-7.7849,5.8752,0;

Duplicates DB15292_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15292_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15292_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15292_p7.sdf

Formula	C₂₃H₂₄N₃O₃S
MW	422.52
InChIKey	ZTEDNASHAWNBKQ-POXZZNRENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.4163
PSA	100.53
MR	122.73
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.83734
PM7_Total_Energy_ev	-4761.09385
PM7_Electronic_Energy_ev	-39022.21772
PM7_Dipole_Debye	25.35808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.221
PM7_LUMO_Energy_ev	-4.004
PM7_COSMO_Area_square_ang	435.61
PM7_COSMO_Volue_cubic_ang	495.5
PM7_Electron_Affinity_ev	4.004
PM7_Ionization_Energy_ev	10.221
PM7_Energy_Gap_ev	6.217
PM7_Global_Hardness_ev	3.1085
PM7_Global_Softness_ev	0.32169856844137046
PM7_Chemical_Potential_ev	-7.1125
PM7_Electronigativity_ev	7.1125
PM7_Back_Donation_Energy_ev	-0.777125
PM7_Electrophilicity_ev	8.136988298214574
OPENEYE_Name	6-(3-morpholin-4-ium-4-ylpropyl)-2-thieno[3,2-c]pyridin-6-yl-chromen-4-one oxime
SMILES	c1cc2c(cc1CCC[NH+]3CCOCC3)c(=NO)cc(o2)c4cc5c(ccs5)cn4
Canonical_SMILES	O/N=c/1cc(oc2c1cc(CCC[NH+]1CCOCC1)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/p+1/fC23H24N3O3S/h26H/q+1
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/p+1/b25-19+
AuxInfo	1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-8.6045,6.5097,0;-6.9788,7.1156,0;-8.9556,7.4516,0;-7.3299,8.0575,0;-4.3578,4.4934,0;-5.2271,4.9875,0;-6.0965,5.4817,0;;-3.4744,.9961,0;-7.6179,6.3465,0;-.8694,2.5123,0;-8.32,8.2303,0;-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;-8.5997,6.0097,0;-9.0962,6.4186,0;-6.5475,7.3685,0;-6.6552,6.7345,0;-9.3862,7.1974,0;-9.2814,7.8308,0;-7.3317,8.5575,0;-6.838,8.1472,0;-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;-7.7849,5.8752,0;
Duplicates	DB15292_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15292_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15292_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15292_p7.sdf