CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105579_p0_t0 (5779)

Formula C₁₉H₂₂N₆O₃

MW 382.42

InChIKey BFUODBVHKFEZLP-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 4.34628

PSA 131.99

MR 106.682

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.7238

PM7_Total_Energy_ev -4628.82048

PM7_Electronic_Energy_ev -34909.88847

PM7_Dipole_Debye 8.77271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.43

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 426

PM7_COSMO_Volue_cubic_ang 463.35

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 9.43

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -5.161

PM7_Electronigativity_ev 5.161

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 3.1196909112204265

OPENEYE_Name 1-cyano-2-[6-(2-nitrophenoxy)hexyl]-3-(4-pyridyl)guanidine

SMILES C(#N)NC(=NCCCCCCOc1ccccc1[N+](=O)[O-])Nc2ccncc2

Canonical_SMILES N#CN/C(=NCCCCCCOc1ccccc1[N](=O)O)/Nc1ccncc1

InChI 1/C19H22N6O3/c20-15-23-19(24-16-9-12-21-13-10-16)22-11-5-1-2-6-14-28-18-8-4-3-7-17(18)25(26)27/h3-4,7-10,12-13H,1-2,5-6,11,14H2,(H2,21,22,23,24)/f/h23-24H

InChI_3D 1S/C19H23N6O3/c20-15-23-19(24-16-9-12-21-13-10-16)22-11-5-1-2-6-14-28-18-8-4-3-7-17(18)25(26)27/h3-4,7-10,12-13H,1-2,5-6,11,14H2,(H,26,27)(H2,21,22,23,24)

AuxInfo 1/1/N:14,15,2,3,16,17,4,5,6,7,18,8,9,19,1,10,11,12,13,20,21,22,23,24,25,26,27,28/E:(9,10)(12,13)(26,27)/F:m/E:m/CRV:25.5/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;d6;s7;s6d7;d4;d5s11;;;s14;s14;s15;s16;s17;t1;s8d9;w13s18;s1s13;s10s13;s11;s25;d25;s12s19;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;/rC:1.7321,-3,0;10.4013,-2.9948,0;9.5367,-2.4923,0;10.4042,-3.9948,0;8.6662,-2.9949,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;9.5337,-4.4974,0;8.6603,-4,0;.866,-1.5,0;4.3301,-2.5,0;5.1962,-3,0;3.4641,-2,0;6.0622,-3.5,0;2.5981,-1.5,0;6.9282,-4,0;2.5981,-3.5,0;0,2.0104,0;1.7321,-1,0;.866,-2.5,0;0,-1,0;9.5366,-5.4974,0;8.6721,-6,0;10.4041,-5.9949,0;7.7942,-4.5,0;10.8343,-2.7448,0;9.5374,-1.9923,0;10.8376,-4.2442,0;8.2339,-2.7436,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5801,-2.067,0;4.0801,-2.933,0;4.9462,-3.433,0;5.4462,-2.567,0;3.7141,-1.567,0;3.2141,-2.433,0;5.8122,-3.933,0;6.3122,-3.067,0;2.8481,-1.067,0;2.3481,-1.933,0;6.6782,-4.433,0;7.1782,-3.567,0;.433,-2.75,0;-.433,-1.25,0;

Duplicates CHEMBL105579_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105579_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105579_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105579_p0_t0.sdf

Formula	C₁₉H₂₂N₆O₃
MW	382.42
InChIKey	BFUODBVHKFEZLP-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	4.34628
PSA	131.99
MR	106.682
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.7238
PM7_Total_Energy_ev	-4628.82048
PM7_Electronic_Energy_ev	-34909.88847
PM7_Dipole_Debye	8.77271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.43
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	426
PM7_COSMO_Volue_cubic_ang	463.35
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	9.43
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-5.161
PM7_Electronigativity_ev	5.161
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	3.1196909112204265
OPENEYE_Name	1-cyano-2-[6-(2-nitrophenoxy)hexyl]-3-(4-pyridyl)guanidine
SMILES	C(#N)NC(=NCCCCCCOc1ccccc1[N+](=O)[O-])Nc2ccncc2
Canonical_SMILES	N#CN/C(=NCCCCCCOc1ccccc1[N](=O)O)/Nc1ccncc1
InChI	1/C19H22N6O3/c20-15-23-19(24-16-9-12-21-13-10-16)22-11-5-1-2-6-14-28-18-8-4-3-7-17(18)25(26)27/h3-4,7-10,12-13H,1-2,5-6,11,14H2,(H2,21,22,23,24)/f/h23-24H
InChI_3D	1S/C19H23N6O3/c20-15-23-19(24-16-9-12-21-13-10-16)22-11-5-1-2-6-14-28-18-8-4-3-7-17(18)25(26)27/h3-4,7-10,12-13H,1-2,5-6,11,14H2,(H,26,27)(H2,21,22,23,24)
AuxInfo	1/1/N:14,15,2,3,16,17,4,5,6,7,18,8,9,19,1,10,11,12,13,20,21,22,23,24,25,26,27,28/E:(9,10)(12,13)(26,27)/F:m/E:m/CRV:25.5/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;d6;s7;s6d7;d4;d5s11;;;s14;s14;s15;s16;s17;t1;s8d9;w13s18;s1s13;s10s13;s11;s25;d25;s12s19;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;/rC:1.7321,-3,0;10.4013,-2.9948,0;9.5367,-2.4923,0;10.4042,-3.9948,0;8.6662,-2.9949,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;9.5337,-4.4974,0;8.6603,-4,0;.866,-1.5,0;4.3301,-2.5,0;5.1962,-3,0;3.4641,-2,0;6.0622,-3.5,0;2.5981,-1.5,0;6.9282,-4,0;2.5981,-3.5,0;0,2.0104,0;1.7321,-1,0;.866,-2.5,0;0,-1,0;9.5366,-5.4974,0;8.6721,-6,0;10.4041,-5.9949,0;7.7942,-4.5,0;10.8343,-2.7448,0;9.5374,-1.9923,0;10.8376,-4.2442,0;8.2339,-2.7436,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5801,-2.067,0;4.0801,-2.933,0;4.9462,-3.433,0;5.4462,-2.567,0;3.7141,-1.567,0;3.2141,-2.433,0;5.8122,-3.933,0;6.3122,-3.067,0;2.8481,-1.067,0;2.3481,-1.933,0;6.6782,-4.433,0;7.1782,-3.567,0;.433,-2.75,0;-.433,-1.25,0;
Duplicates	CHEMBL105579_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105579_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105579_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105579_p0_t0.sdf