CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191784_s0_p0 (2534115)

Formula C₁₇H₂₂N₆O₂

MW 342.4

InChIKey TYDJSXUKKBKOHG-SXTCVMJQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -0.06

logP 3.8913

PSA 142.26

MR 99.7686

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.42133

PM7_Total_Energy_ev -4090.76272

PM7_Electronic_Energy_ev -29871.87433

PM7_Dipole_Debye 7.05009

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.445

PM7_LUMO_Energy_ev -0.161

PM7_COSMO_Area_square_ang 385.98

PM7_COSMO_Volue_cubic_ang 409.57

PM7_Electron_Affinity_ev 0.161

PM7_Ionization_Energy_ev 8.445

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -4.303

PM7_Electronigativity_ev 4.303

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 2.2351290439401255

OPENEYE_Name 1-[4-[3-(4-guanidinophenoxy)propoxy]phenyl]guanidine

SMILES c1cc(ccc1NC(=N)N)OCCCOc2ccc(cc2)NC(=N)N

Canonical_SMILES NC(=N)Nc1ccc(cc1)OCCCOc1ccc(cc1)NC(=N)N

InChI 1/C17H22N6O2/c18-16(19)22-12-2-6-14(7-3-12)24-10-1-11-25-15-8-4-13(5-9-15)23-17(20)21/h2-9H,1,10-11H2,(H4,18,19,22)(H4,20,21,23)/f/h18,20,22-23H,19,21H2

InChI_3D 1S/C17H22N6O2/c18-16(19)22-12-2-6-14(7-3-12)24-10-1-11-25-15-8-4-13(5-9-15)23-17(20)21/h2-9H,1,10-11H2,(H4,18,19,22)(H4,20,21,23)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,16,17,9,10,11,12,13,14,18,20,19,21,22,23,24,25/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(22,23)(24,25)/gE:(1,2)/F:m/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)(18,20)(19,21)(22,23)(24,25)/rA:47nCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s15;s15;w13;w14;s13;s14;s9s13;s10s14;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s23;/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;.866,-1.5,0;-2.5981,9.5208,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;1.7321,-1,0;-1.7321,9.0208,0;.866,-2.5,0;-2.5981,10.5208,0;0,-1,0;-3.4641,9.0208,0;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;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;2.1651,-1.25,0;-1.299,9.2708,0;1.299,-2.75,0;.433,-2.75,0;-2.1651,10.7708,0;-3.0311,10.7708,0;-.433,-1.25,0;-3.8971,9.2708,0;

Duplicates CHEMBL5191784_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191784_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191784_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191784_s0_p0.sdf

Formula	C₁₇H₂₂N₆O₂
MW	342.4
InChIKey	TYDJSXUKKBKOHG-SXTCVMJQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-0.06
logP	3.8913
PSA	142.26
MR	99.7686
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.42133
PM7_Total_Energy_ev	-4090.76272
PM7_Electronic_Energy_ev	-29871.87433
PM7_Dipole_Debye	7.05009
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.445
PM7_LUMO_Energy_ev	-0.161
PM7_COSMO_Area_square_ang	385.98
PM7_COSMO_Volue_cubic_ang	409.57
PM7_Electron_Affinity_ev	0.161
PM7_Ionization_Energy_ev	8.445
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-4.303
PM7_Electronigativity_ev	4.303
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	2.2351290439401255
OPENEYE_Name	1-[4-[3-(4-guanidinophenoxy)propoxy]phenyl]guanidine
SMILES	c1cc(ccc1NC(=N)N)OCCCOc2ccc(cc2)NC(=N)N
Canonical_SMILES	NC(=N)Nc1ccc(cc1)OCCCOc1ccc(cc1)NC(=N)N
InChI	1/C17H22N6O2/c18-16(19)22-12-2-6-14(7-3-12)24-10-1-11-25-15-8-4-13(5-9-15)23-17(20)21/h2-9H,1,10-11H2,(H4,18,19,22)(H4,20,21,23)/f/h18,20,22-23H,19,21H2
InChI_3D	1S/C17H22N6O2/c18-16(19)22-12-2-6-14(7-3-12)24-10-1-11-25-15-8-4-13(5-9-15)23-17(20)21/h2-9H,1,10-11H2,(H4,18,19,22)(H4,20,21,23)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,16,17,9,10,11,12,13,14,18,20,19,21,22,23,24,25/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(22,23)(24,25)/gE:(1,2)/F:m/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)(18,20)(19,21)(22,23)(24,25)/rA:47nCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s15;s15;w13;w14;s13;s14;s9s13;s10s14;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s23;/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;.866,-1.5,0;-2.5981,9.5208,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;1.7321,-1,0;-1.7321,9.0208,0;.866,-2.5,0;-2.5981,10.5208,0;0,-1,0;-3.4641,9.0208,0;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;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;2.1651,-1.25,0;-1.299,9.2708,0;1.299,-2.75,0;.433,-2.75,0;-2.1651,10.7708,0;-3.0311,10.7708,0;-.433,-1.25,0;-3.8971,9.2708,0;
Duplicates	CHEMBL5191784_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191784_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191784_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191784_s0_p0.sdf