CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11950_p7 (9673)

Formula C₂₂H₃₁N₆OS

MW 427.59

InChIKey WGRQANOPCQRCME-PIGJTBATNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 2.0499

PSA 86.52

MR 136.492

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.69416

PM7_Total_Energy_ev -4701.49592

PM7_Electronic_Energy_ev -42840.31661

PM7_Dipole_Debye 18.73985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.271

PM7_LUMO_Energy_ev -3.757

PM7_COSMO_Area_square_ang 446.02

PM7_COSMO_Volue_cubic_ang 520.17

PM7_Electron_Affinity_ev 3.757

PM7_Ionization_Energy_ev 10.271

PM7_Energy_Gap_ev 6.514

PM7_Global_Hardness_ev 3.257

PM7_Global_Softness_ev 0.30703101013202333

PM7_Chemical_Potential_ev -7.014

PM7_Electronigativity_ev 7.014

PM7_Back_Donation_Energy_ev -0.81425

PM7_Electrophilicity_ev 7.552378876266503

OPENEYE_Name [(2~{S},4~{S})-4-[4-(5-methyl-2-phenyl-pyrazol-3-yl)piperazin-1-yl]pyrrolidin-1-ium-2-yl]-thiazolidin-3-yl-methanone

SMILES c1ccc(cc1)n2c(cc(n2)C)N3CCN(CC3)C4CC([NH2+]C4)C(=O)N5CCSC5

Canonical_SMILES O=C(N1CSCC1)[C@H]1[NH2+]C[C@H](C1)N1CCN(CC1)c1cc(nn1c1ccccc1)C

InChI 1/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/p+1/fC22H31N6OS/h23H/q+1

InChI_3D 1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/p+1/t19-,20-/m0/s1

AuxInfo 1/1/N:22,1,2,3,4,5,14,15,12,13,16,18,6,11,17,19,8,7,21,20,9,10,25,23,28,26,27,24,29,30/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;;;;s12;s13;;;s16;;s10s11;s11s17;s8;d8;s7s9s23;s17s20;s9s12s13;s10s16s19;s14s15s21;d10;s18s19;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s25;s25;/rC:5.2545,-.9226,0;4.5132,-.2514,0;5.0496,-1.9014,0;3.5572,-.5623,0;4.0937,-2.2122,0;.0565,-2.0853,0;3.3426,-1.5442,0;.3668,-3.0358,0;.8674,-1.4976,0;.494,6.1557,0;.6576,4.2419,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.8794,7.2777,0;1.8634,3.1571,0;1.9814,8.2725,0;.3972,7.936,0;1.5241,4.741,0;.8674,3.2626,0;-.2223,-3.8439,0;1.3672,-3.0405,0;1.6784,-2.0853,0;2.2709,4.0753,0;.8674,-.4976,0;.8998,7.0697,0;.8674,1.5126,0;-.5004,6.0502,0;1.0691,8.6826,0;5.73,-.768,0;4.6177,.2375,0;5.4218,-2.2354,0;3.1866,-.2267,0;3.9913,-2.7016,0;-.4191,-1.9308,0;.1822,4.087,0;.4543,4.6987,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.932,6.7805,0;2.3794,7.2786,0;2.339,3.0029,0;1.7594,2.668,0;2.4705,8.1688,0;2.1366,8.7478,0;.0623,8.3073,0;-.0069,7.6415,0;1.8946,5.0767,0;.3702,3.2099,0;.1817,-4.1385,0;-.6263,-3.5494,0;-.5168,-4.2479,0;2.5632,4.481,0;2.7045,3.8264,0;

Duplicates DB11950_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11950_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11950_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11950_p7.sdf

Formula	C₂₂H₃₁N₆OS
MW	427.59
InChIKey	WGRQANOPCQRCME-PIGJTBATNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	2.0499
PSA	86.52
MR	136.492
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.69416
PM7_Total_Energy_ev	-4701.49592
PM7_Electronic_Energy_ev	-42840.31661
PM7_Dipole_Debye	18.73985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.271
PM7_LUMO_Energy_ev	-3.757
PM7_COSMO_Area_square_ang	446.02
PM7_COSMO_Volue_cubic_ang	520.17
PM7_Electron_Affinity_ev	3.757
PM7_Ionization_Energy_ev	10.271
PM7_Energy_Gap_ev	6.514
PM7_Global_Hardness_ev	3.257
PM7_Global_Softness_ev	0.30703101013202333
PM7_Chemical_Potential_ev	-7.014
PM7_Electronigativity_ev	7.014
PM7_Back_Donation_Energy_ev	-0.81425
PM7_Electrophilicity_ev	7.552378876266503
OPENEYE_Name	[(2~{S},4~{S})-4-[4-(5-methyl-2-phenyl-pyrazol-3-yl)piperazin-1-yl]pyrrolidin-1-ium-2-yl]-thiazolidin-3-yl-methanone
SMILES	c1ccc(cc1)n2c(cc(n2)C)N3CCN(CC3)C4CC([NH2+]C4)C(=O)N5CCSC5
Canonical_SMILES	O=C(N1CSCC1)[C@H]1[NH2+]C[C@H](C1)N1CCN(CC1)c1cc(nn1c1ccccc1)C
InChI	1/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/p+1/fC22H31N6OS/h23H/q+1
InChI_3D	1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/p+1/t19-,20-/m0/s1
AuxInfo	1/1/N:22,1,2,3,4,5,14,15,12,13,16,18,6,11,17,19,8,7,21,20,9,10,25,23,28,26,27,24,29,30/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;;;;s12;s13;;;s16;;s10s11;s11s17;s8;d8;s7s9s23;s17s20;s9s12s13;s10s16s19;s14s15s21;d10;s18s19;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s25;s25;/rC:5.2545,-.9226,0;4.5132,-.2514,0;5.0496,-1.9014,0;3.5572,-.5623,0;4.0937,-2.2122,0;.0565,-2.0853,0;3.3426,-1.5442,0;.3668,-3.0358,0;.8674,-1.4976,0;.494,6.1557,0;.6576,4.2419,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.8794,7.2777,0;1.8634,3.1571,0;1.9814,8.2725,0;.3972,7.936,0;1.5241,4.741,0;.8674,3.2626,0;-.2223,-3.8439,0;1.3672,-3.0405,0;1.6784,-2.0853,0;2.2709,4.0753,0;.8674,-.4976,0;.8998,7.0697,0;.8674,1.5126,0;-.5004,6.0502,0;1.0691,8.6826,0;5.73,-.768,0;4.6177,.2375,0;5.4218,-2.2354,0;3.1866,-.2267,0;3.9913,-2.7016,0;-.4191,-1.9308,0;.1822,4.087,0;.4543,4.6987,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.932,6.7805,0;2.3794,7.2786,0;2.339,3.0029,0;1.7594,2.668,0;2.4705,8.1688,0;2.1366,8.7478,0;.0623,8.3073,0;-.0069,7.6415,0;1.8946,5.0767,0;.3702,3.2099,0;.1817,-4.1385,0;-.6263,-3.5494,0;-.5168,-4.2479,0;2.5632,4.481,0;2.7045,3.8264,0;
Duplicates	DB11950_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11950_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11950_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11950_p7.sdf