CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185485_s0_p0_t0 (2527273)

Formula C₂₁H₂₈N₈O₂

MW 424.5

InChIKey ZYPGJZSOHLTRMR-SGQBIDOTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.9

logP 4.3305

PSA 166.98

MR 123.291

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.21179

PM7_Total_Energy_ev -5033.57435

PM7_Electronic_Energy_ev -40217.70019

PM7_Dipole_Debye 2.5662

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 481.35

PM7_COSMO_Volue_cubic_ang 517.69

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -4.4505

PM7_Electronigativity_ev 4.4505

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 2.375788682979489

OPENEYE_Name 1-[(~{E})-1-[4-[3-[4-[(~{E})-~{N}-guanidino-~{C}-methyl-carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino]guanidine

SMILES c1cc(ccc1C(=NNC(=N)N)C)OCCCOc2ccc(cc2)C(=NNC(=N)N)C

Canonical_SMILES C/C(=NNC(=N)N)/c1ccc(cc1)OCCCOc1ccc(cc1)/C(=N/NC(=N)N)/C

InChI 1/C21H28N8O2/c1-14(26-28-20(22)23)16-4-8-18(9-5-16)30-12-3-13-31-19-10-6-17(7-11-19)15(2)27-29-21(24)25/h4-11H,3,12-13H2,1-2H3,(H4,22,23,28)(H4,24,25,29)/f/h22,24,28-29H,23,25H2

InChI_3D 1S/C21H28N8O2/c1-14(26-28-20(22)23)16-4-8-18(9-5-16)30-12-3-13-31-19-10-6-17(7-11-19)15(2)27-29-21(24)25/h4-11H,3,12-13H2,1-2H3,(H4,22,23,28)(H4,24,25,29)/b26-14+,27-15+

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,8,20,21,13,14,9,10,11,12,15,16,22,26,23,27,24,25,28,29,30,31/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24,25)(26,27)(28,29)(30,31)/gE:(1,2)/F:m/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,24)(23,25)(26,27)(28,29)(30,31)/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;s13;s14;;s19;s19;w15;w16;w13;w14;s15;s16;s15s24;s16s25;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s27;s27;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5966,7.5233,0;-4.3316,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5966,6.5181,0;-4.3316,6.5181,0;;-3.4641,8.0208,0;0,2.0104,0;-3.4641,6.0104,0;0,-1,0;-3.4641,9.0208,0;-1.7321,-3,0;-5.1962,11.0208,0;.866,-1.5,0;-2.5981,9.5208,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;-1.732,-4,0;-6.0622,10.5208,0;-.866,-1.5,0;-4.3301,9.5208,0;-2.5981,-2.5,0;-5.1962,12.0208,0;-.866,-2.5,0;-4.3301,10.5208,0;0,3.0104,0;-3.4641,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.164,7.7739,0;-4.7643,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1629,6.2694,0;-4.7654,6.2694,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-2.3481,9.0878,0;-2.8481,9.9538,0;-2.1651,9.7708,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.299,-4.25,0;-6.0622,10.0208,0;-3.0311,-2.75,0;-2.5981,-2,0;-5.6292,12.2708,0;-4.7631,12.2708,0;-.433,-2.75,0;-3.8971,10.7708,0;

Duplicates CHEMBL5185485_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185485_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185485_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185485_s0_p0_t0.sdf

Formula	C₂₁H₂₈N₈O₂
MW	424.5
InChIKey	ZYPGJZSOHLTRMR-SGQBIDOTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.9
logP	4.3305
PSA	166.98
MR	123.291
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.21179
PM7_Total_Energy_ev	-5033.57435
PM7_Electronic_Energy_ev	-40217.70019
PM7_Dipole_Debye	2.5662
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	481.35
PM7_COSMO_Volue_cubic_ang	517.69
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-4.4505
PM7_Electronigativity_ev	4.4505
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	2.375788682979489
OPENEYE_Name	1-[(~{E})-1-[4-[3-[4-[(~{E})-~{N}-guanidino-~{C}-methyl-carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino]guanidine
SMILES	c1cc(ccc1C(=NNC(=N)N)C)OCCCOc2ccc(cc2)C(=NNC(=N)N)C
Canonical_SMILES	C/C(=NNC(=N)N)/c1ccc(cc1)OCCCOc1ccc(cc1)/C(=N/NC(=N)N)/C
InChI	1/C21H28N8O2/c1-14(26-28-20(22)23)16-4-8-18(9-5-16)30-12-3-13-31-19-10-6-17(7-11-19)15(2)27-29-21(24)25/h4-11H,3,12-13H2,1-2H3,(H4,22,23,28)(H4,24,25,29)/f/h22,24,28-29H,23,25H2
InChI_3D	1S/C21H28N8O2/c1-14(26-28-20(22)23)16-4-8-18(9-5-16)30-12-3-13-31-19-10-6-17(7-11-19)15(2)27-29-21(24)25/h4-11H,3,12-13H2,1-2H3,(H4,22,23,28)(H4,24,25,29)/b26-14+,27-15+
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,8,20,21,13,14,9,10,11,12,15,16,22,26,23,27,24,25,28,29,30,31/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24,25)(26,27)(28,29)(30,31)/gE:(1,2)/F:m/E:(1,2)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,24)(23,25)(26,27)(28,29)(30,31)/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;;s13;s14;;s19;s19;w15;w16;w13;w14;s15;s16;s15s24;s16s25;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s27;s27;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5966,7.5233,0;-4.3316,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5966,6.5181,0;-4.3316,6.5181,0;;-3.4641,8.0208,0;0,2.0104,0;-3.4641,6.0104,0;0,-1,0;-3.4641,9.0208,0;-1.7321,-3,0;-5.1962,11.0208,0;.866,-1.5,0;-2.5981,9.5208,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;-1.732,-4,0;-6.0622,10.5208,0;-.866,-1.5,0;-4.3301,9.5208,0;-2.5981,-2.5,0;-5.1962,12.0208,0;-.866,-2.5,0;-4.3301,10.5208,0;0,3.0104,0;-3.4641,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.164,7.7739,0;-4.7643,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1629,6.2694,0;-4.7654,6.2694,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-2.3481,9.0878,0;-2.8481,9.9538,0;-2.1651,9.7708,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.299,-4.25,0;-6.0622,10.0208,0;-3.0311,-2.75,0;-2.5981,-2,0;-5.6292,12.2708,0;-4.7631,12.2708,0;-.433,-2.75,0;-3.8971,10.7708,0;
Duplicates	CHEMBL5185485_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185485_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185485_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185485_s0_p0_t0.sdf