CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16851_s0_p7 (13148)

Formula C₂₅H₂₄N₅O₂S

MW 458.56

InChIKey XCPPIJCBCWUBNT-NUTMHXKNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 4.30508

PSA 113.6

MR 131.137

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.07431

PM7_Total_Energy_ev -5083.93011

PM7_Electronic_Energy_ev -42802.70639

PM7_Dipole_Debye 25.31912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.559

PM7_LUMO_Energy_ev -4.036

PM7_COSMO_Area_square_ang 475.22

PM7_COSMO_Volue_cubic_ang 543.5

PM7_Electron_Affinity_ev 4.036

PM7_Ionization_Energy_ev 10.559

PM7_Energy_Gap_ev 6.523

PM7_Global_Hardness_ev 3.2615

PM7_Global_Softness_ev 0.3066073892380806

PM7_Chemical_Potential_ev -7.2975

PM7_Electronigativity_ev 7.2975

PM7_Back_Donation_Energy_ev -0.815375

PM7_Electrophilicity_ev 8.163959259543155

OPENEYE_Name (2~{S})-2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile

SMILES C(#N)C(c1ccnc(n1)OCc2ccc(cc2)C[NH+]3CCOCC3)c4nc5ccccc5s4

Canonical_SMILES N#C[C@@H](c1nc2c(s1)cccc2)c1ccnc(n1)OCc1ccc(cc1)C[NH+]1CCOCC1

InChI 1/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2/p+1/fC25H24N5O2S/h30H/q+1

InChI_3D 1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2/p+1/t20-/m1/s1

AuxInfo 1/1/N:2,3,8,9,4,5,6,7,10,11,19,20,21,22,1,23,24,12,13,25,16,14,15,17,18,26,27,28,29,30,31,32,33/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;s3;;d10;s4d5;s6d7;d8;d9s14;s10;;;;;s19;s20;s12;s13;s1s16s17;t1;s11d18;s14d17;d16s18;s19s20s23;s21s22;s18s24;s15s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;/rC:4.2857,1.5024,0;;0,1.0058,0;10.7965,-2.1098,0;10.8014,-.3748,0;9.7913,-2.1069,0;9.7962,-.3719,0;.868,-.4978,0;.868,1.5138,0;5.7833,1.3698,0;6.7884,1.3699,0;11.2965,-1.2437,0;9.2861,-1.238,0;1.736,-.0012,0;1.736,1.0058,0;5.2858,.5024,0;3.2858,.5023,0;6.7885,-.3649,0;14.9858,-.9085,0;13.8681,-2.2355,0;15.7547,-1.556,0;14.6369,-2.883,0;12.2965,-1.2465,0;8.2861,-1.2352,0;4.2858,.5024,0;4.2857,2.5024,0;7.296,.5025,0;2.6938,-.3125,0;5.7834,-.365,0;14.0465,-1.2515,0;15.5841,-2.5466,0;7.2861,-1.2323,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;11.0459,-2.5431,0;11.0533,.0571,0;9.5414,-2.54,0;9.5487,.0625,0;.8677,-.9978,0;.868,2.0138,0;5.5327,1.8025,0;7.0372,1.8036,0;14.7358,-.4755,0;15.3691,-.5874,0;13.6169,-2.6678,0;13.3989,-2.0627,0;16.0046,-1.123,0;16.2249,-1.7261,0;14.8844,-3.3175,0;14.2527,-3.203,0;12.2979,-.7465,0;12.2951,-1.7465,0;8.2847,-1.7352,0;8.2875,-.7352,0;4.2858,.0024,0;13.9601,-.759,0;

Duplicates DB16851_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16851_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16851_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16851_s0_p7.sdf

Formula	C₂₅H₂₄N₅O₂S
MW	458.56
InChIKey	XCPPIJCBCWUBNT-NUTMHXKNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	4.30508
PSA	113.6
MR	131.137
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.07431
PM7_Total_Energy_ev	-5083.93011
PM7_Electronic_Energy_ev	-42802.70639
PM7_Dipole_Debye	25.31912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.559
PM7_LUMO_Energy_ev	-4.036
PM7_COSMO_Area_square_ang	475.22
PM7_COSMO_Volue_cubic_ang	543.5
PM7_Electron_Affinity_ev	4.036
PM7_Ionization_Energy_ev	10.559
PM7_Energy_Gap_ev	6.523
PM7_Global_Hardness_ev	3.2615
PM7_Global_Softness_ev	0.3066073892380806
PM7_Chemical_Potential_ev	-7.2975
PM7_Electronigativity_ev	7.2975
PM7_Back_Donation_Energy_ev	-0.815375
PM7_Electrophilicity_ev	8.163959259543155
OPENEYE_Name	(2~{S})-2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
SMILES	C(#N)C(c1ccnc(n1)OCc2ccc(cc2)C[NH+]3CCOCC3)c4nc5ccccc5s4
Canonical_SMILES	N#C[C@@H](c1nc2c(s1)cccc2)c1ccnc(n1)OCc1ccc(cc1)C[NH+]1CCOCC1
InChI	1/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2/p+1/fC25H24N5O2S/h30H/q+1
InChI_3D	1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2/p+1/t20-/m1/s1
AuxInfo	1/1/N:2,3,8,9,4,5,6,7,10,11,19,20,21,22,1,23,24,12,13,25,16,14,15,17,18,26,27,28,29,30,31,32,33/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;s3;;d10;s4d5;s6d7;d8;d9s14;s10;;;;;s19;s20;s12;s13;s1s16s17;t1;s11d18;s14d17;d16s18;s19s20s23;s21s22;s18s24;s15s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;/rC:4.2857,1.5024,0;;0,1.0058,0;10.7965,-2.1098,0;10.8014,-.3748,0;9.7913,-2.1069,0;9.7962,-.3719,0;.868,-.4978,0;.868,1.5138,0;5.7833,1.3698,0;6.7884,1.3699,0;11.2965,-1.2437,0;9.2861,-1.238,0;1.736,-.0012,0;1.736,1.0058,0;5.2858,.5024,0;3.2858,.5023,0;6.7885,-.3649,0;14.9858,-.9085,0;13.8681,-2.2355,0;15.7547,-1.556,0;14.6369,-2.883,0;12.2965,-1.2465,0;8.2861,-1.2352,0;4.2858,.5024,0;4.2857,2.5024,0;7.296,.5025,0;2.6938,-.3125,0;5.7834,-.365,0;14.0465,-1.2515,0;15.5841,-2.5466,0;7.2861,-1.2323,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;11.0459,-2.5431,0;11.0533,.0571,0;9.5414,-2.54,0;9.5487,.0625,0;.8677,-.9978,0;.868,2.0138,0;5.5327,1.8025,0;7.0372,1.8036,0;14.7358,-.4755,0;15.3691,-.5874,0;13.6169,-2.6678,0;13.3989,-2.0627,0;16.0046,-1.123,0;16.2249,-1.7261,0;14.8844,-3.3175,0;14.2527,-3.203,0;12.2979,-.7465,0;12.2951,-1.7465,0;8.2847,-1.7352,0;8.2875,-.7352,0;4.2858,.0024,0;13.9601,-.759,0;
Duplicates	DB16851_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16851_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16851_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16851_s0_p7.sdf