CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16851_s0_p0 (13147)

Formula C₂₅H₂₃N₅O₂S

MW 457.55

InChIKey XCPPIJCBCWUBNT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 4.09088

PSA 112.4

MR 130.174

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.48069

PM7_Total_Energy_ev -5076.71729

PM7_Electronic_Energy_ev -42166.10605

PM7_Dipole_Debye 5.95499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev -1.382

PM7_COSMO_Area_square_ang 474.71

PM7_COSMO_Volue_cubic_ang 538.16

PM7_Electron_Affinity_ev 1.382

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -5.1785

PM7_Electronigativity_ev 5.1785

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 3.5317874687211908

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

SMILES C(#N)C(c1ccnc(n1)OCc2ccc(cc2)CN3CCOCC3)c4nc5ccccc5s4

Canonical_SMILES N#C[C@@H](c1nc2c(s1)cccc2)c1ccnc(n1)OCc1ccc(cc1)CN1CCOCC1

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

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/t20-/m1/s1

AuxInfo 1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/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;/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;13.7964,-.3833,0;13.7915,-2.1183,0;14.8016,-.3861,0;14.7967,-2.1211,0;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;13.2965,-1.2494,0;15.3069,-1.2551,0;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;13.3267,-.2118,0;13.8842,.109,0;13.8765,-2.611,0;13.3209,-2.287,0;14.7152,.1064,0;15.2713,-.2146,0;15.2654,-2.2953,0;14.7075,-2.6131,0;12.2979,-.7465,0;12.2951,-1.7465,0;8.2847,-1.7352,0;8.2875,-.7352,0;4.2858,.0024,0;

Duplicates DB16851_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16851_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16851_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16851_s0_p0.sdf

Formula	C₂₅H₂₃N₅O₂S
MW	457.55
InChIKey	XCPPIJCBCWUBNT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	4.09088
PSA	112.4
MR	130.174
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.48069
PM7_Total_Energy_ev	-5076.71729
PM7_Electronic_Energy_ev	-42166.10605
PM7_Dipole_Debye	5.95499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	-1.382
PM7_COSMO_Area_square_ang	474.71
PM7_COSMO_Volue_cubic_ang	538.16
PM7_Electron_Affinity_ev	1.382
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-5.1785
PM7_Electronigativity_ev	5.1785
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	3.5317874687211908
OPENEYE_Name	(2~{S})-2-(1,3-benzothiazol-2-yl)-2-[2-[[4-(morpholinomethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
SMILES	C(#N)C(c1ccnc(n1)OCc2ccc(cc2)CN3CCOCC3)c4nc5ccccc5s4
Canonical_SMILES	N#C[C@@H](c1nc2c(s1)cccc2)c1ccnc(n1)OCc1ccc(cc1)CN1CCOCC1
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
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/t20-/m1/s1
AuxInfo	1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/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;/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;13.7964,-.3833,0;13.7915,-2.1183,0;14.8016,-.3861,0;14.7967,-2.1211,0;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;13.2965,-1.2494,0;15.3069,-1.2551,0;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;13.3267,-.2118,0;13.8842,.109,0;13.8765,-2.611,0;13.3209,-2.287,0;14.7152,.1064,0;15.2713,-.2146,0;15.2654,-2.2953,0;14.7075,-2.6131,0;12.2979,-.7465,0;12.2951,-1.7465,0;8.2847,-1.7352,0;8.2875,-.7352,0;4.2858,.0024,0;
Duplicates	DB16851_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16851_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16851_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16851_s0_p0.sdf