CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188592_m2_p0_t0 (2530577)

Formula C₁₈H₂₈N₈O

MW 372.47

InChIKey NNBLASKQLZCYBL-BUDVQIAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 2.587

PSA 113.46

MR 104.674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.64031

PM7_Total_Energy_ev -4372.5502

PM7_Electronic_Energy_ev -39745.14491

PM7_Dipole_Debye 3.05594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev 0.334

PM7_COSMO_Area_square_ang 366.95

PM7_COSMO_Volue_cubic_ang 479.58

PM7_Electron_Affinity_ev -0.334

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 9.338

PM7_Global_Hardness_ev 4.669

PM7_Global_Softness_ev 0.21417862497322768

PM7_Chemical_Potential_ev -4.335

PM7_Electronigativity_ev 4.335

PM7_Back_Donation_Energy_ev -1.16725

PM7_Electrophilicity_ev 2.0124464553437567

OPENEYE_Name (1~{E})-1-[amino-[3-[4-[(dimethylamino)methyl]triazol-1-yl]propylamino]methylene]-3-[(1~{R})-1-phenylethyl]urea

SMILES c1ccc(cc1)C(C)NC(=O)N=C(N)NCCCn2cc(nn2)CN(C)C

Canonical_SMILES CN(Cc1nnn(c1)CCCN/C(=N/C(=O)N[C@@H](c1ccccc1)C)/N)C

InChI 1/C18H28N8O/c1-14(15-8-5-4-6-9-15)21-18(27)22-17(19)20-10-7-11-26-13-16(23-24-26)12-25(2)3/h4-6,8-9,13-14H,7,10-12H2,1-3H3,(H4,19,20,21,22,27)/f/h20-21H,19H2

InChI_3D 1S/C18H28N8O/c1-14(15-8-5-4-6-9-15)21-18(27)22-17(19)20-10-7-11-26-13-16(23-24-26)12-25(2)3/h4-6,8-9,13-14H,7,10-12H2,1-3H3,(H4,19,20,21,22,27)/t14-/m1/s1

AuxInfo 1/1/N:11,12,13,1,2,3,15,4,5,17,16,14,6,18,7,8,9,10,23,24,25,21,19,20,26,22,27/E:(2,3)(5,6)(8,9)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;;;;s8;;s15;s15;s7s11;s8;d19;w9s10;s6s16s20;s9;s9s17;s10s18;s12s13s14;d10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s23;s24;s25;/rC:1.5087,11.3485,0;1.0075,10.4831,0;2.5088,11.3529,0;1.5115,9.6134,0;3.0127,10.4832,0;;2.5166,9.609,0;.3065,-.9518,0;1.6664,5.0921,0;2.5302,6.5934,0;3.8952,7.2295,0;-.4657,-3.4824,0;-1.8656,-2.4625,0;-.2823,-1.76,0;.8042,2.5908,0;.8058,1.5908,0;.8027,3.5908,0;3.3939,8.0948,0;1.308,-.9518,0;1.6198,0,0;1.6649,6.0921,0;.8073,.5908,0;2.5332,4.5934,0;.8012,4.5908,0;2.5286,7.5934,0;-.8712,-2.5683,0;3.397,6.0948,0;1.2581,11.7811,0;.5075,10.4831,0;2.7575,11.7867,0;1.2608,9.1807,0;3.5127,10.4854,0;-.4756,.1543,0;3.4626,6.9788,0;4.3279,7.4802,0;4.1459,6.7969,0;-.0086,-3.2796,0;-.9227,-3.6851,0;-.2629,-3.9394,0;-1.9185,-2.9596,0;-1.8127,-1.9653,0;-2.3628,-2.4095,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3042,2.5916,0;.3042,2.59,0;1.3058,1.5916,0;.3058,1.59,0;1.3027,3.5916,0;.3027,3.59,0;3.8265,8.3454,0;2.9659,4.8441,0;2.534,4.0934,0;.3678,4.8401,0;2.0953,7.8428,0;

Duplicates CHEMBL5188592_m2_p0_t0;CHEMBL5221885_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188592_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188592_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188592_m2_p0_t0.sdf

Formula	C₁₈H₂₈N₈O
MW	372.47
InChIKey	NNBLASKQLZCYBL-BUDVQIAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	2.587
PSA	113.46
MR	104.674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.64031
PM7_Total_Energy_ev	-4372.5502
PM7_Electronic_Energy_ev	-39745.14491
PM7_Dipole_Debye	3.05594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	0.334
PM7_COSMO_Area_square_ang	366.95
PM7_COSMO_Volue_cubic_ang	479.58
PM7_Electron_Affinity_ev	-0.334
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	9.338
PM7_Global_Hardness_ev	4.669
PM7_Global_Softness_ev	0.21417862497322768
PM7_Chemical_Potential_ev	-4.335
PM7_Electronigativity_ev	4.335
PM7_Back_Donation_Energy_ev	-1.16725
PM7_Electrophilicity_ev	2.0124464553437567
OPENEYE_Name	(1~{E})-1-[amino-[3-[4-[(dimethylamino)methyl]triazol-1-yl]propylamino]methylene]-3-[(1~{R})-1-phenylethyl]urea
SMILES	c1ccc(cc1)C(C)NC(=O)N=C(N)NCCCn2cc(nn2)CN(C)C
Canonical_SMILES	CN(Cc1nnn(c1)CCCN/C(=N/C(=O)N[C@@H](c1ccccc1)C)/N)C
InChI	1/C18H28N8O/c1-14(15-8-5-4-6-9-15)21-18(27)22-17(19)20-10-7-11-26-13-16(23-24-26)12-25(2)3/h4-6,8-9,13-14H,7,10-12H2,1-3H3,(H4,19,20,21,22,27)/f/h20-21H,19H2
InChI_3D	1S/C18H28N8O/c1-14(15-8-5-4-6-9-15)21-18(27)22-17(19)20-10-7-11-26-13-16(23-24-26)12-25(2)3/h4-6,8-9,13-14H,7,10-12H2,1-3H3,(H4,19,20,21,22,27)/t14-/m1/s1
AuxInfo	1/1/N:11,12,13,1,2,3,15,4,5,17,16,14,6,18,7,8,9,10,23,24,25,21,19,20,26,22,27/E:(2,3)(5,6)(8,9)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;;;;s8;;s15;s15;s7s11;s8;d19;w9s10;s6s16s20;s9;s9s17;s10s18;s12s13s14;d10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s23;s23;s24;s25;/rC:1.5087,11.3485,0;1.0075,10.4831,0;2.5088,11.3529,0;1.5115,9.6134,0;3.0127,10.4832,0;;2.5166,9.609,0;.3065,-.9518,0;1.6664,5.0921,0;2.5302,6.5934,0;3.8952,7.2295,0;-.4657,-3.4824,0;-1.8656,-2.4625,0;-.2823,-1.76,0;.8042,2.5908,0;.8058,1.5908,0;.8027,3.5908,0;3.3939,8.0948,0;1.308,-.9518,0;1.6198,0,0;1.6649,6.0921,0;.8073,.5908,0;2.5332,4.5934,0;.8012,4.5908,0;2.5286,7.5934,0;-.8712,-2.5683,0;3.397,6.0948,0;1.2581,11.7811,0;.5075,10.4831,0;2.7575,11.7867,0;1.2608,9.1807,0;3.5127,10.4854,0;-.4756,.1543,0;3.4626,6.9788,0;4.3279,7.4802,0;4.1459,6.7969,0;-.0086,-3.2796,0;-.9227,-3.6851,0;-.2629,-3.9394,0;-1.9185,-2.9596,0;-1.8127,-1.9653,0;-2.3628,-2.4095,0;.1218,-2.0545,0;-.6865,-1.4656,0;1.3042,2.5916,0;.3042,2.59,0;1.3058,1.5916,0;.3058,1.59,0;1.3027,3.5916,0;.3027,3.59,0;3.8265,8.3454,0;2.9659,4.8441,0;2.534,4.0934,0;.3678,4.8401,0;2.0953,7.8428,0;
Duplicates	CHEMBL5188592_m2_p0_t0;CHEMBL5221885_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188592_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188592_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188592_m2_p0_t0.sdf