CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187758_m1_p0_t0 (2529696)

Formula C₁₃H₂₄N₆OS

MW 312.43

InChIKey LMBAXHGIFALPQJ-KMZUNFCXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 3.0653

PSA 133.53

MR 85.6888

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.08548

PM7_Total_Energy_ev -3510.31216

PM7_Electronic_Energy_ev -25748.7099

PM7_Dipole_Debye 2.40323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -1.271

PM7_COSMO_Area_square_ang 356.08

PM7_COSMO_Volue_cubic_ang 392.23

PM7_Electron_Affinity_ev 1.271

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -5.1345

PM7_Electronigativity_ev 5.1345

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 3.411814449333506

OPENEYE_Name (1~{Z})-1-[amino-[3-(5-methyl-1,3,4-thiadiazol-2-yl)propylamino]methylene]-3-pentyl-urea

SMILES c1(nnc(s1)CCCNC(=NC(=O)NCCCCC)N)C

Canonical_SMILES CCCCCNC(=O)/N=C(NCCCc1nnc(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)/f/h15-16H,14H2

InChI_3D 1S/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)

AuxInfo 1/1/N:6,5,8,10,11,9,7,13,12,1,2,3,4,17,18,19,16,14,15,20,21/F:m/rA:45nCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2;s6;s7;s8;s10;s9;s11;d1;d2s14;w3s4;s3;s3s12;s4s13;d4;s1s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s18;s19;/rC:;-1.6198,0,0;-6.1674,.5651,0;-7.8615,.2043,0;.9515,.3077,0;-12.527,-2.8343,0;-2.571,.3086,0;-11.7841,-2.1649,0;-3.5222,.6173,0;-11.0412,-1.4954,0;-10.2984,-.826,0;-4.4734,.9259,0;-9.5555,-.1566,0;-.3118,-.9518,0;-1.3133,-.9518,0;-7.1186,.8737,0;-5.9591,-.413,0;-5.4245,1.2345,0;-8.8126,.5129,0;-7.6531,-.7738,0;-.8125,.5908,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;-12.8617,-2.4629,0;-12.1923,-3.2057,0;-12.8984,-3.169,0;-2.7253,-.167,0;-2.4167,.7842,0;-11.4494,-2.5363,0;-12.1188,-1.7934,0;-3.6765,.1417,0;-3.3679,1.0928,0;-10.7065,-1.8669,0;-11.376,-1.124,0;-9.9637,-1.1974,0;-10.6331,-.4546,0;-4.6277,.4503,0;-4.319,1.4015,0;-9.2208,-.528,0;-9.8902,.2149,0;-6.3305,-.7477,0;-5.4835,-.5673,0;-5.5287,1.7235,0;-8.9168,1.0019,0;

Duplicates CHEMBL5187758_m1_p0_t0;CHEMBL5222074_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187758_m1_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187758_m1_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187758_m1_p0_t0.sdf

Formula	C₁₃H₂₄N₆OS
MW	312.43
InChIKey	LMBAXHGIFALPQJ-KMZUNFCXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	3.0653
PSA	133.53
MR	85.6888
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.08548
PM7_Total_Energy_ev	-3510.31216
PM7_Electronic_Energy_ev	-25748.7099
PM7_Dipole_Debye	2.40323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-1.271
PM7_COSMO_Area_square_ang	356.08
PM7_COSMO_Volue_cubic_ang	392.23
PM7_Electron_Affinity_ev	1.271
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-5.1345
PM7_Electronigativity_ev	5.1345
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	3.411814449333506
OPENEYE_Name	(1~{Z})-1-[amino-[3-(5-methyl-1,3,4-thiadiazol-2-yl)propylamino]methylene]-3-pentyl-urea
SMILES	c1(nnc(s1)CCCNC(=NC(=O)NCCCCC)N)C
Canonical_SMILES	CCCCCNC(=O)/N=C(NCCCc1nnc(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)/f/h15-16H,14H2
InChI_3D	1S/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)
AuxInfo	1/1/N:6,5,8,10,11,9,7,13,12,1,2,3,4,17,18,19,16,14,15,20,21/F:m/rA:45nCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2;s6;s7;s8;s10;s9;s11;d1;d2s14;w3s4;s3;s3s12;s4s13;d4;s1s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s18;s19;/rC:;-1.6198,0,0;-6.1674,.5651,0;-7.8615,.2043,0;.9515,.3077,0;-12.527,-2.8343,0;-2.571,.3086,0;-11.7841,-2.1649,0;-3.5222,.6173,0;-11.0412,-1.4954,0;-10.2984,-.826,0;-4.4734,.9259,0;-9.5555,-.1566,0;-.3118,-.9518,0;-1.3133,-.9518,0;-7.1186,.8737,0;-5.9591,-.413,0;-5.4245,1.2345,0;-8.8126,.5129,0;-7.6531,-.7738,0;-.8125,.5908,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;-12.8617,-2.4629,0;-12.1923,-3.2057,0;-12.8984,-3.169,0;-2.7253,-.167,0;-2.4167,.7842,0;-11.4494,-2.5363,0;-12.1188,-1.7934,0;-3.6765,.1417,0;-3.3679,1.0928,0;-10.7065,-1.8669,0;-11.376,-1.124,0;-9.9637,-1.1974,0;-10.6331,-.4546,0;-4.6277,.4503,0;-4.319,1.4015,0;-9.2208,-.528,0;-9.8902,.2149,0;-6.3305,-.7477,0;-5.4835,-.5673,0;-5.5287,1.7235,0;-8.9168,1.0019,0;
Duplicates	CHEMBL5187758_m1_p0_t0;CHEMBL5222074_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187758_m1_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187758_m1_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187758_m1_p0_t0.sdf