CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187758_m1_p0_t1 (2529697)

Formula C₁₃H₂₅N₆OS

MW 313.44

InChIKey LMBAXHGIFALPQJ-MGQKAEDONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 3.2795

PSA 145.02

MR 86.6515

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.74487

PM7_Total_Energy_ev -3518.02525

PM7_Electronic_Energy_ev -26019.41013

PM7_Dipole_Debye 4.39816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.04

PM7_LUMO_Energy_ev -4.127

PM7_COSMO_Area_square_ang 358.92

PM7_COSMO_Volue_cubic_ang 386.86

PM7_Electron_Affinity_ev 4.127

PM7_Ionization_Energy_ev 13.04

PM7_Energy_Gap_ev 8.913

PM7_Global_Hardness_ev 4.4565

PM7_Global_Softness_ev 0.22439133849433412

PM7_Chemical_Potential_ev -8.5835

PM7_Electronigativity_ev 8.5835

PM7_Back_Donation_Energy_ev -1.114125

PM7_Electrophilicity_ev 8.266181111859082

OPENEYE_Name (~{E})-[amino-(pentylcarbamoylamino)methylene]-[3-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]ammonium

SMILES c1(nnc(s1)CCC[NH+]=C(N)NC(=O)NCCCCC)C

Canonical_SMILES CCCCCNC(=O)N/C(=[NH]/CCCc1nnc(s1)C)/N

InChI 1/C13H24N6OS/c1-3-4-5-8-16-13(20)17-12(14)15-9-6-7-11-19-18-10(2)21-11/h3-9H2,1-2H3,(H4,14,15,16,17,20)/p+1/fC13H25N6OS/h15-17H,14H2/q+1

InChI_3D 1S/C13H25N6OS/c1-3-4-5-8-16-13(20)17-12(14)15-9-6-7-11-19-18-10(2)21-11/h15H,3-9,14H2,1-2H3,(H2,16,17,20)/b15-12+

AuxInfo 1/1/N:6,5,8,10,11,9,7,12,13,1,2,3,4,16,19,18,17,14,15,20,21/F:m/rA:46nCCCCCCCCCCCCCNNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2;s6;s7;s8;s10;s11;s9;d1;d2s14;s3;s3s4;s4s12;w3s13;d4;s1s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s18;s19;/rC:;-1.6198,0,0;-2.3145,3.905,0;-3.962,4.4396,0;.9515,.3077,0;-6.4832,-.5246,0;-2.571,.3086,0;-6.1746,.4266,0;-2.2624,1.2598,0;-5.866,1.3777,0;-5.5574,2.3289,0;-5.2487,3.2801,0;-1.9537,2.211,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.0059,4.8562,0;-3.2926,3.6967,0;-4.9401,4.2313,0;-1.6451,3.1622,0;-3.6534,5.3908,0;-.8125,.5908,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;-6.9588,-.3703,0;-6.0076,-.6789,0;-6.6375,-1.0002,0;-3.0466,.4629,0;-2.7253,-.167,0;-5.699,.2722,0;-6.6502,.5809,0;-2.738,1.4141,0;-1.7868,1.1055,0;-5.3904,1.2234,0;-6.3416,1.532,0;-5.0818,2.1746,0;-6.0329,2.4832,0;-4.7731,3.1258,0;-5.7243,3.4344,0;-1.4781,2.0567,0;-2.4293,2.3653,0;-2.3406,5.2277,0;-1.5169,4.9604,0;-3.4469,3.2211,0;-5.2748,4.6027,0;-1.1561,3.2663,0;

Duplicates CHEMBL5187758_m1_p0_t1;CHEMBL5187758_m1_p7_t0;CHEMBL5187758_m1_p7_t1;CHEMBL5222074_p0_t1;CHEMBL5222074_p7_t0;CHEMBL5222074_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187758_m1_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187758_m1_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187758_m1_p0_t1.sdf

Formula	C₁₃H₂₅N₆OS
MW	313.44
InChIKey	LMBAXHGIFALPQJ-MGQKAEDONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	3.2795
PSA	145.02
MR	86.6515
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.74487
PM7_Total_Energy_ev	-3518.02525
PM7_Electronic_Energy_ev	-26019.41013
PM7_Dipole_Debye	4.39816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.04
PM7_LUMO_Energy_ev	-4.127
PM7_COSMO_Area_square_ang	358.92
PM7_COSMO_Volue_cubic_ang	386.86
PM7_Electron_Affinity_ev	4.127
PM7_Ionization_Energy_ev	13.04
PM7_Energy_Gap_ev	8.913
PM7_Global_Hardness_ev	4.4565
PM7_Global_Softness_ev	0.22439133849433412
PM7_Chemical_Potential_ev	-8.5835
PM7_Electronigativity_ev	8.5835
PM7_Back_Donation_Energy_ev	-1.114125
PM7_Electrophilicity_ev	8.266181111859082
OPENEYE_Name	(~{E})-[amino-(pentylcarbamoylamino)methylene]-[3-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]ammonium
SMILES	c1(nnc(s1)CCC[NH+]=C(N)NC(=O)NCCCCC)C
Canonical_SMILES	CCCCCNC(=O)N/C(=[NH]/CCCc1nnc(s1)C)/N
InChI	1/C13H24N6OS/c1-3-4-5-8-16-13(20)17-12(14)15-9-6-7-11-19-18-10(2)21-11/h3-9H2,1-2H3,(H4,14,15,16,17,20)/p+1/fC13H25N6OS/h15-17H,14H2/q+1
InChI_3D	1S/C13H25N6OS/c1-3-4-5-8-16-13(20)17-12(14)15-9-6-7-11-19-18-10(2)21-11/h15H,3-9,14H2,1-2H3,(H2,16,17,20)/b15-12+
AuxInfo	1/1/N:6,5,8,10,11,9,7,12,13,1,2,3,4,16,19,18,17,14,15,20,21/F:m/rA:46nCCCCCCCCCCCCCNNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2;s6;s7;s8;s10;s11;s9;d1;d2s14;s3;s3s4;s4s12;w3s13;d4;s1s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s18;s19;/rC:;-1.6198,0,0;-2.3145,3.905,0;-3.962,4.4396,0;.9515,.3077,0;-6.4832,-.5246,0;-2.571,.3086,0;-6.1746,.4266,0;-2.2624,1.2598,0;-5.866,1.3777,0;-5.5574,2.3289,0;-5.2487,3.2801,0;-1.9537,2.211,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.0059,4.8562,0;-3.2926,3.6967,0;-4.9401,4.2313,0;-1.6451,3.1622,0;-3.6534,5.3908,0;-.8125,.5908,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;-6.9588,-.3703,0;-6.0076,-.6789,0;-6.6375,-1.0002,0;-3.0466,.4629,0;-2.7253,-.167,0;-5.699,.2722,0;-6.6502,.5809,0;-2.738,1.4141,0;-1.7868,1.1055,0;-5.3904,1.2234,0;-6.3416,1.532,0;-5.0818,2.1746,0;-6.0329,2.4832,0;-4.7731,3.1258,0;-5.7243,3.4344,0;-1.4781,2.0567,0;-2.4293,2.3653,0;-2.3406,5.2277,0;-1.5169,4.9604,0;-3.4469,3.2211,0;-5.2748,4.6027,0;-1.1561,3.2663,0;
Duplicates	CHEMBL5187758_m1_p0_t1;CHEMBL5187758_m1_p7_t0;CHEMBL5187758_m1_p7_t1;CHEMBL5222074_p0_t1;CHEMBL5222074_p7_t0;CHEMBL5222074_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187758_m1_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187758_m1_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187758_m1_p0_t1.sdf