CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189006_m2_p0_t1 (2531034)

Formula C₁₆H₃₃N₇OS

MW 371.54

InChIKey JASKXIBVQDMBJJ-BTWHNAFZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 58

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 2.6718

PSA 172.66

MR 105.038

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 281.7055

PM7_Total_Energy_ev -4173.03833

PM7_Electronic_Energy_ev -34872.95285

PM7_Dipole_Debye 29.66034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.115

PM7_LUMO_Energy_ev -5.587

PM7_COSMO_Area_square_ang 422.96

PM7_COSMO_Volue_cubic_ang 471.93

PM7_Electron_Affinity_ev 5.587

PM7_Ionization_Energy_ev 14.115

PM7_Energy_Gap_ev 8.528

PM7_Global_Hardness_ev 4.264

PM7_Global_Softness_ev 0.23452157598499063

PM7_Chemical_Potential_ev -9.851

PM7_Electronigativity_ev 9.851

PM7_Back_Donation_Energy_ev -1.066

PM7_Electrophilicity_ev 11.379244957786117

OPENEYE_Name (~{Z})-[amino-(8-azaniumyloctylcarbamoylamino)methylene]-[3-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]ammonium

SMILES c1(nnc(s1)CCC[NH+]=C(N)NC(=O)NCCCCCCCC[NH3+])C

Canonical_SMILES [NH3+]CCCCCCCCNC(=O)N/C(=[NH]CCCc1nnc(s1)C)/N

InChI 1/C16H31N7OS/c1-13-22-23-14(25-13)9-8-12-19-15(18)21-16(24)20-11-7-5-3-2-4-6-10-17/h2-12,17H2,1H3,(H4,18,19,20,21,24)/p+2/fC16H33N7OS/h17,19-21H,18H2/q+2

InChI_3D 1S/C16H32N7OS/c1-13-22-23-14(25-13)9-8-12-19-15(18)21-16(24)20-11-7-5-3-2-4-6-10-17/h19H,2-12,17-18H2,1H3,(H2,20,21,24)/p+1/b19-15-

AuxInfo 1/1/N:5,9,8,11,10,13,12,7,6,16,14,15,1,2,3,4,23,19,22,21,20,17,18,24,25/F:m/rA:58nCCCCCCCCCCCCCCCCNNNNNN+N+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;;s8;s8;s9;s10;s11;s12;s7;s13;d1;d2s17;s3;s3s4;s4s14;w3s15;s16;d4;s1s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;-1.6198,0,0;-6.1674,.5651,0;-6.702,-1.0824,0;.9515,.3077,0;-2.571,.3086,0;-3.5222,.6173,0;-9.3183,-1.9136,0;-9.9877,-1.1708,0;-8.6488,-2.6565,0;-10.6571,-.4279,0;-7.9794,-3.3994,0;-11.3266,.315,0;-7.2365,-2.7299,0;-4.4734,.9259,0;-11.996,1.0578,0;-.3118,-.9518,0;-1.3133,-.9518,0;-7.1186,.8737,0;-5.9591,-.413,0;-6.4936,-2.0605,0;-5.4245,1.2345,0;-12.6654,1.8007,0;-7.6531,-.7738,0;-.8125,.5908,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;-2.4167,.7842,0;-2.7253,-.167,0;-3.3679,1.0928,0;-3.6765,.1417,0;-8.9468,-1.5789,0;-9.6897,-2.2484,0;-10.3591,-1.5055,0;-9.6163,-.836,0;-8.2774,-2.3218,0;-9.0203,-2.9912,0;-11.0286,-.7626,0;-10.2857,-.0932,0;-7.6447,-3.7708,0;-8.3508,-3.7341,0;-11.698,-.0197,0;-10.9551,.6497,0;-7.5712,-2.3585,0;-6.9018,-3.1014,0;-4.319,1.4015,0;-4.6277,.4503,0;-12.3674,.7231,0;-11.6246,1.3926,0;-7.49,.539,0;-7.2227,1.3627,0;-5.4835,-.5673,0;-6.0181,-2.2148,0;-5.5287,1.7235,0;-13.0369,1.466,0;-12.294,2.1354,0;-13.0002,2.1721,0;

Duplicates CHEMBL5189006_m2_p0_t1;CHEMBL5189006_m2_p7_t0;CHEMBL5189006_m2_p7_t1;CHEMBL5221966_p0_t1;CHEMBL5221966_p7_t0;CHEMBL5221966_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189006_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189006_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189006_m2_p0_t1.sdf

Formula	C₁₆H₃₃N₇OS
MW	371.54
InChIKey	JASKXIBVQDMBJJ-BTWHNAFZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	58
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	2.6718
PSA	172.66
MR	105.038
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	281.7055
PM7_Total_Energy_ev	-4173.03833
PM7_Electronic_Energy_ev	-34872.95285
PM7_Dipole_Debye	29.66034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.115
PM7_LUMO_Energy_ev	-5.587
PM7_COSMO_Area_square_ang	422.96
PM7_COSMO_Volue_cubic_ang	471.93
PM7_Electron_Affinity_ev	5.587
PM7_Ionization_Energy_ev	14.115
PM7_Energy_Gap_ev	8.528
PM7_Global_Hardness_ev	4.264
PM7_Global_Softness_ev	0.23452157598499063
PM7_Chemical_Potential_ev	-9.851
PM7_Electronigativity_ev	9.851
PM7_Back_Donation_Energy_ev	-1.066
PM7_Electrophilicity_ev	11.379244957786117
OPENEYE_Name	(~{Z})-[amino-(8-azaniumyloctylcarbamoylamino)methylene]-[3-(5-methyl-1,3,4-thiadiazol-2-yl)propyl]ammonium
SMILES	c1(nnc(s1)CCC[NH+]=C(N)NC(=O)NCCCCCCCC[NH3+])C
Canonical_SMILES	[NH3+]CCCCCCCCNC(=O)N/C(=[NH]CCCc1nnc(s1)C)/N
InChI	1/C16H31N7OS/c1-13-22-23-14(25-13)9-8-12-19-15(18)21-16(24)20-11-7-5-3-2-4-6-10-17/h2-12,17H2,1H3,(H4,18,19,20,21,24)/p+2/fC16H33N7OS/h17,19-21H,18H2/q+2
InChI_3D	1S/C16H32N7OS/c1-13-22-23-14(25-13)9-8-12-19-15(18)21-16(24)20-11-7-5-3-2-4-6-10-17/h19H,2-12,17-18H2,1H3,(H2,20,21,24)/p+1/b19-15-
AuxInfo	1/1/N:5,9,8,11,10,13,12,7,6,16,14,15,1,2,3,4,23,19,22,21,20,17,18,24,25/F:m/rA:58nCCCCCCCCCCCCCCCCNNNNNN+N+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;;s8;s8;s9;s10;s11;s12;s7;s13;d1;d2s17;s3;s3s4;s4s14;w3s15;s16;d4;s1s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;-1.6198,0,0;-6.1674,.5651,0;-6.702,-1.0824,0;.9515,.3077,0;-2.571,.3086,0;-3.5222,.6173,0;-9.3183,-1.9136,0;-9.9877,-1.1708,0;-8.6488,-2.6565,0;-10.6571,-.4279,0;-7.9794,-3.3994,0;-11.3266,.315,0;-7.2365,-2.7299,0;-4.4734,.9259,0;-11.996,1.0578,0;-.3118,-.9518,0;-1.3133,-.9518,0;-7.1186,.8737,0;-5.9591,-.413,0;-6.4936,-2.0605,0;-5.4245,1.2345,0;-12.6654,1.8007,0;-7.6531,-.7738,0;-.8125,.5908,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;-2.4167,.7842,0;-2.7253,-.167,0;-3.3679,1.0928,0;-3.6765,.1417,0;-8.9468,-1.5789,0;-9.6897,-2.2484,0;-10.3591,-1.5055,0;-9.6163,-.836,0;-8.2774,-2.3218,0;-9.0203,-2.9912,0;-11.0286,-.7626,0;-10.2857,-.0932,0;-7.6447,-3.7708,0;-8.3508,-3.7341,0;-11.698,-.0197,0;-10.9551,.6497,0;-7.5712,-2.3585,0;-6.9018,-3.1014,0;-4.319,1.4015,0;-4.6277,.4503,0;-12.3674,.7231,0;-11.6246,1.3926,0;-7.49,.539,0;-7.2227,1.3627,0;-5.4835,-.5673,0;-6.0181,-2.2148,0;-5.5287,1.7235,0;-13.0369,1.466,0;-12.294,2.1354,0;-13.0002,2.1721,0;
Duplicates	CHEMBL5189006_m2_p0_t1;CHEMBL5189006_m2_p7_t0;CHEMBL5189006_m2_p7_t1;CHEMBL5221966_p0_t1;CHEMBL5221966_p7_t0;CHEMBL5221966_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189006_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189006_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189006_m2_p0_t1.sdf