CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189006_m2_p0_t0 (2531033)

Formula C₁₆H₃₁N₇OS

MW 369.53

InChIKey JASKXIBVQDMBJJ-OOUOYJAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 3.8747

PSA 159.55

MR 102.817

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.52563

PM7_Total_Energy_ev -4159.51472

PM7_Electronic_Energy_ev -35063.82005

PM7_Dipole_Debye 2.93348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 396.97

PM7_COSMO_Volue_cubic_ang 480.79

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -5.094

PM7_Electronigativity_ev 5.094

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 3.2525490097768865

OPENEYE_Name (1~{E})-1-[amino-[3-(5-methyl-1,3,4-thiadiazol-2-yl)propylamino]methylene]-3-(8-aminooctyl)urea

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

Canonical_SMILES NCCCCCCCCNC(=O)/N=C(/NCCCc1nnc(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)/f/h19-20H,18H2

InChI_3D 1S/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)

AuxInfo 1/1/N:5,8,9,10,11,12,13,7,6,15,16,14,1,2,3,4,21,20,22,23,19,17,18,24,25/F:m/rA:56nCCCCCCCCCCCCCCCCNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;;s8;s8;s9;s10;s11;s7;s12;s13;d1;d2s17;w3s4;s3;s15;s3s14;s4s16;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;s20;s20;s21;s21;s22;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;-10.208,-5.4077,0;-9.4651,-4.7382,0;-10.9509,-6.0771,0;-8.7223,-4.0688,0;-11.6937,-6.7466,0;-7.9794,-3.3994,0;-4.4734,.9259,0;-12.4366,-7.416,0;-7.2365,-2.7299,0;-.3118,-.9518,0;-1.3133,-.9518,0;-5.9591,-.413,0;-7.1186,.8737,0;-13.1795,-8.0854,0;-5.4245,1.2345,0;-6.4936,-2.0605,0;-7.6531,-.7738,0;-.8125,.5908,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;-2.7253,-.167,0;-2.4167,.7842,0;-3.6765,.1417,0;-3.3679,1.0928,0;-9.8733,-5.7791,0;-10.5427,-5.0362,0;-9.1304,-5.1097,0;-9.7998,-4.3668,0;-10.6161,-6.4485,0;-11.2856,-5.7057,0;-9.057,-3.6974,0;-8.3875,-4.4402,0;-11.359,-7.118,0;-12.0284,-6.3751,0;-8.3141,-3.0279,0;-7.6447,-3.7708,0;-4.6277,.4503,0;-4.319,1.4015,0;-12.1019,-7.7874,0;-12.7713,-7.0446,0;-7.5712,-2.3585,0;-6.9018,-3.1014,0;-7.49,.539,0;-7.2227,1.3627,0;-13.0753,-8.5745,0;-13.6551,-7.9311,0;-5.5287,1.7235,0;-6.0181,-2.2148,0;

Duplicates CHEMBL5189006_m2_p0_t0;CHEMBL5221966_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189006_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189006_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189006_m2_p0_t0.sdf

Formula	C₁₆H₃₁N₇OS
MW	369.53
InChIKey	JASKXIBVQDMBJJ-OOUOYJAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	3.8747
PSA	159.55
MR	102.817
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.52563
PM7_Total_Energy_ev	-4159.51472
PM7_Electronic_Energy_ev	-35063.82005
PM7_Dipole_Debye	2.93348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	396.97
PM7_COSMO_Volue_cubic_ang	480.79
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-5.094
PM7_Electronigativity_ev	5.094
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	3.2525490097768865
OPENEYE_Name	(1~{E})-1-[amino-[3-(5-methyl-1,3,4-thiadiazol-2-yl)propylamino]methylene]-3-(8-aminooctyl)urea
SMILES	c1(nnc(s1)CCCNC(=NC(=O)NCCCCCCCCN)N)C
Canonical_SMILES	NCCCCCCCCNC(=O)/N=C(/NCCCc1nnc(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)/f/h19-20H,18H2
InChI_3D	1S/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)
AuxInfo	1/1/N:5,8,9,10,11,12,13,7,6,15,16,14,1,2,3,4,21,20,22,23,19,17,18,24,25/F:m/rA:56nCCCCCCCCCCCCCCCCNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;;s8;s8;s9;s10;s11;s7;s12;s13;d1;d2s17;w3s4;s3;s15;s3s14;s4s16;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;s20;s20;s21;s21;s22;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;-10.208,-5.4077,0;-9.4651,-4.7382,0;-10.9509,-6.0771,0;-8.7223,-4.0688,0;-11.6937,-6.7466,0;-7.9794,-3.3994,0;-4.4734,.9259,0;-12.4366,-7.416,0;-7.2365,-2.7299,0;-.3118,-.9518,0;-1.3133,-.9518,0;-5.9591,-.413,0;-7.1186,.8737,0;-13.1795,-8.0854,0;-5.4245,1.2345,0;-6.4936,-2.0605,0;-7.6531,-.7738,0;-.8125,.5908,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;-2.7253,-.167,0;-2.4167,.7842,0;-3.6765,.1417,0;-3.3679,1.0928,0;-9.8733,-5.7791,0;-10.5427,-5.0362,0;-9.1304,-5.1097,0;-9.7998,-4.3668,0;-10.6161,-6.4485,0;-11.2856,-5.7057,0;-9.057,-3.6974,0;-8.3875,-4.4402,0;-11.359,-7.118,0;-12.0284,-6.3751,0;-8.3141,-3.0279,0;-7.6447,-3.7708,0;-4.6277,.4503,0;-4.319,1.4015,0;-12.1019,-7.7874,0;-12.7713,-7.0446,0;-7.5712,-2.3585,0;-6.9018,-3.1014,0;-7.49,.539,0;-7.2227,1.3627,0;-13.0753,-8.5745,0;-13.6551,-7.9311,0;-5.5287,1.7235,0;-6.0181,-2.2148,0;
Duplicates	CHEMBL5189006_m2_p0_t0;CHEMBL5221966_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189006_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189006_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189006_m2_p0_t0.sdf