CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196320_s0_p0 (2539089)

Formula C₂₂H₂₆N₁₂O₂

MW 490.53

InChIKey CYAWIQJMJIZONJ-DATJJNKSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 14

HB_Donor 8

HB_Acceptor 0

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -2.56

logP 5.9848

PSA 266.06

MR 141.889

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.15378

PM7_Total_Energy_ev -5874.44429

PM7_Electronic_Energy_ev -58318.20337

PM7_Dipole_Debye 6.59554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.5

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 430.96

PM7_COSMO_Volue_cubic_ang 584

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 8.5

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -4.5085

PM7_Electronigativity_ev 4.5085

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 2.5462322748340225

OPENEYE_Name 1-[2-[3-(2,4-diguanidinophenoxy)phenoxy]-5-guanidino-phenyl]guanidine

SMILES c1cc(cc(c1)Oc2ccc(cc2NC(=N)N)NC(=N)N)Oc3ccc(cc3NC(=N)N)NC(=N)N

Canonical_SMILES NC(=N)Nc1cc(ccc1Oc1cccc(c1)Oc1ccc(cc1NC(=N)N)NC(=N)N)NC(=N)N

InChI 1/C22H26N12O2/c23-19(24)31-11-4-6-17(15(8-11)33-21(27)28)35-13-2-1-3-14(10-13)36-18-7-5-12(32-20(25)26)9-16(18)34-22(29)30/h1-10H,(H4,23,24,31)(H4,25,26,32)(H4,27,28,33)(H4,29,30,34)/f/h23,25,27,29,31-34H,24,26,28,30H2

InChI_3D 1S/C22H26N12O2/c23-19(24)31-11-4-6-17(15(8-11)33-21(27)28)35-13-2-1-3-14(10-13)36-18-7-5-12(32-20(25)26)9-16(18)34-22(29)30/h1-10H,(H4,23,24,31)(H4,25,26,32)(H4,27,28,33)(H4,29,30,34)

AuxInfo 1/1/N:1,4,5,2,3,6,7,8,9,10,11,12,15,16,13,14,17,18,19,20,21,22,23,27,24,28,25,29,26,30,31,32,33,34,35,36/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)(33,34)(35,36)/gE:(1,2)(3,4)/F:m/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,29)(28,30)(31,32)(33,34)(35,36)/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;;;;s2d8;s3d9;s8;s9;s4d10;d5s10;s6d13;s7d14;;;;;w19;w20;w21;w22;s19;s20;s21;s22;s11s19;s12s20;s13s21;s14s22;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;/rC:-.8675,.4975,0;1.5106,-2.8913,0;-2.61,3.5156,0;;-.8675,1.5027,0;1.5121,-1.8861,0;-1.7395,3.013,0;3.2456,-2.8939,0;-1.7425,5.0181,0;.8675,1.5027,0;2.3774,-3.3901,0;-2.6071,4.5156,0;3.2471,-1.8887,0;-.872,4.5155,0;.8675,.4975,0;0,2.0104,0;2.3803,-1.3797,0;-.866,3.5104,0;1.5092,-4.8888,0;-3.4731,6.0156,0;4.9791,-1.8963,0;-.0104,6.0181,0;.6439,-4.3876,0;-2.6071,6.5156,0;4.9747,-2.8963,0;-.8779,6.5155,0;1.5078,-5.8888,0;-4.3391,6.5156,0;5.8473,-1.4001,0;.8542,6.5206,0;2.376,-4.3901,0;-3.4731,5.0156,0;4.1153,-1.3925,0;-.0074,5.0181,0;2.3818,-.3797,0;0,3.0104,0;-1.3001,.2469,0;1.0776,-3.1413,0;-3.0434,3.2662,0;0,-.5,0;-1.3012,1.7514,0;1.0787,-1.6368,0;-1.7409,2.513,0;3.6779,-3.1451,0;-1.7432,5.5181,0;1.3012,1.7514,0;.2105,-4.637,0;-2.6071,7.0156,0;5.4066,-3.1482,0;-.8793,7.0155,0;1.0744,-6.1382,0;1.9404,-6.1395,0;-4.3391,7.0156,0;-4.7721,6.2656,0;6.2792,-1.652,0;5.8495,-.9001,0;.8527,7.0206,0;1.2879,6.2719,0;2.8086,-4.6407,0;-3.9061,4.7656,0;4.1175,-.8925,0;.4263,4.7694,0;

Duplicates CHEMBL5196320_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196320_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196320_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196320_s0_p0.sdf

Formula	C₂₂H₂₆N₁₂O₂
MW	490.53
InChIKey	CYAWIQJMJIZONJ-DATJJNKSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	14
HB_Donor	8
HB_Acceptor	0
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-2.56
logP	5.9848
PSA	266.06
MR	141.889
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.15378
PM7_Total_Energy_ev	-5874.44429
PM7_Electronic_Energy_ev	-58318.20337
PM7_Dipole_Debye	6.59554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.5
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	430.96
PM7_COSMO_Volue_cubic_ang	584
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	8.5
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-4.5085
PM7_Electronigativity_ev	4.5085
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	2.5462322748340225
OPENEYE_Name	1-[2-[3-(2,4-diguanidinophenoxy)phenoxy]-5-guanidino-phenyl]guanidine
SMILES	c1cc(cc(c1)Oc2ccc(cc2NC(=N)N)NC(=N)N)Oc3ccc(cc3NC(=N)N)NC(=N)N
Canonical_SMILES	NC(=N)Nc1cc(ccc1Oc1cccc(c1)Oc1ccc(cc1NC(=N)N)NC(=N)N)NC(=N)N
InChI	1/C22H26N12O2/c23-19(24)31-11-4-6-17(15(8-11)33-21(27)28)35-13-2-1-3-14(10-13)36-18-7-5-12(32-20(25)26)9-16(18)34-22(29)30/h1-10H,(H4,23,24,31)(H4,25,26,32)(H4,27,28,33)(H4,29,30,34)/f/h23,25,27,29,31-34H,24,26,28,30H2
InChI_3D	1S/C22H26N12O2/c23-19(24)31-11-4-6-17(15(8-11)33-21(27)28)35-13-2-1-3-14(10-13)36-18-7-5-12(32-20(25)26)9-16(18)34-22(29)30/h1-10H,(H4,23,24,31)(H4,25,26,32)(H4,27,28,33)(H4,29,30,34)
AuxInfo	1/1/N:1,4,5,2,3,6,7,8,9,10,11,12,15,16,13,14,17,18,19,20,21,22,23,27,24,28,25,29,26,30,31,32,33,34,35,36/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)(33,34)(35,36)/gE:(1,2)(3,4)/F:m/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,29)(28,30)(31,32)(33,34)(35,36)/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;;;;s2d8;s3d9;s8;s9;s4d10;d5s10;s6d13;s7d14;;;;;w19;w20;w21;w22;s19;s20;s21;s22;s11s19;s12s20;s13s21;s14s22;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s24;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;/rC:-.8675,.4975,0;1.5106,-2.8913,0;-2.61,3.5156,0;;-.8675,1.5027,0;1.5121,-1.8861,0;-1.7395,3.013,0;3.2456,-2.8939,0;-1.7425,5.0181,0;.8675,1.5027,0;2.3774,-3.3901,0;-2.6071,4.5156,0;3.2471,-1.8887,0;-.872,4.5155,0;.8675,.4975,0;0,2.0104,0;2.3803,-1.3797,0;-.866,3.5104,0;1.5092,-4.8888,0;-3.4731,6.0156,0;4.9791,-1.8963,0;-.0104,6.0181,0;.6439,-4.3876,0;-2.6071,6.5156,0;4.9747,-2.8963,0;-.8779,6.5155,0;1.5078,-5.8888,0;-4.3391,6.5156,0;5.8473,-1.4001,0;.8542,6.5206,0;2.376,-4.3901,0;-3.4731,5.0156,0;4.1153,-1.3925,0;-.0074,5.0181,0;2.3818,-.3797,0;0,3.0104,0;-1.3001,.2469,0;1.0776,-3.1413,0;-3.0434,3.2662,0;0,-.5,0;-1.3012,1.7514,0;1.0787,-1.6368,0;-1.7409,2.513,0;3.6779,-3.1451,0;-1.7432,5.5181,0;1.3012,1.7514,0;.2105,-4.637,0;-2.6071,7.0156,0;5.4066,-3.1482,0;-.8793,7.0155,0;1.0744,-6.1382,0;1.9404,-6.1395,0;-4.3391,7.0156,0;-4.7721,6.2656,0;6.2792,-1.652,0;5.8495,-.9001,0;.8527,7.0206,0;1.2879,6.2719,0;2.8086,-4.6407,0;-3.9061,4.7656,0;4.1175,-.8925,0;.4263,4.7694,0;
Duplicates	CHEMBL5196320_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196320_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196320_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196320_s0_p0.sdf