CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104830_p7 (5031)

Formula C₁₉H₂₄N₅O

MW 338.43

InChIKey XNOOQPJSBHPFHC-GJHQXVDVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.44258

PSA 83.58

MR 100.335

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.91542

PM7_Total_Energy_ev -3875.53315

PM7_Electronic_Energy_ev -29118.70078

PM7_Dipole_Debye 18.03384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.456

PM7_LUMO_Energy_ev -5.378

PM7_COSMO_Area_square_ang 400.53

PM7_COSMO_Volue_cubic_ang 429.08

PM7_Electron_Affinity_ev 5.378

PM7_Ionization_Energy_ev 10.456

PM7_Energy_Gap_ev 5.078

PM7_Global_Hardness_ev 2.539

PM7_Global_Softness_ev 0.3938558487593541

PM7_Chemical_Potential_ev -7.917

PM7_Electronigativity_ev 7.917

PM7_Back_Donation_Energy_ev -0.63475

PM7_Electrophilicity_ev 12.343223513194172

OPENEYE_Name 1-cyano-2-(6-phenoxyhexyl)-3-pyridin-1-ium-4-yl-guanidine

SMILES C(#N)NC(=NCCCCCCOc1ccccc1)Nc2cc[nH+]cc2

Canonical_SMILES N#CN/C(=NCCCCCCOc1ccccc1)/Nc1cc[nH+]cc1

InChI 1/C19H23N5O/c20-16-23-19(24-17-10-13-21-14-11-17)22-12-6-1-2-7-15-25-18-8-4-3-5-9-18/h3-5,8-11,13-14H,1-2,6-7,12,15H2,(H2,21,22,23,24)/p+1/fC19H24N5O/h21,23-24H/q+1

InChI_3D 1S/C19H23N5O/c20-16-23-19(24-17-10-13-21-14-11-17)22-12-6-1-2-7-15-25-18-8-4-3-5-9-18/h3-5,8-11,13-14H,1-2,6-7,12,15H2,(H2,21,22,23,24)/p+1

AuxInfo 1/1/N:14,15,2,3,4,16,17,5,6,7,8,18,9,10,19,1,11,12,13,20,21,22,23,24,25/E:(4,5)(8,9)(10,11)(13,14)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;s7d8;d5s6;;;s14;s14;s15;s16;s17;t1;s9d10;w13s18;s1s13;s11s13;s12s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;s21;/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;9.5337,-4.4974,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;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;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;9.5352,-4.9974,0;-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;0,2.5104,0;

Duplicates CHEMBL104830_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104830_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104830_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104830_p7.sdf

Formula	C₁₉H₂₄N₅O
MW	338.43
InChIKey	XNOOQPJSBHPFHC-GJHQXVDVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.44258
PSA	83.58
MR	100.335
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.91542
PM7_Total_Energy_ev	-3875.53315
PM7_Electronic_Energy_ev	-29118.70078
PM7_Dipole_Debye	18.03384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.456
PM7_LUMO_Energy_ev	-5.378
PM7_COSMO_Area_square_ang	400.53
PM7_COSMO_Volue_cubic_ang	429.08
PM7_Electron_Affinity_ev	5.378
PM7_Ionization_Energy_ev	10.456
PM7_Energy_Gap_ev	5.078
PM7_Global_Hardness_ev	2.539
PM7_Global_Softness_ev	0.3938558487593541
PM7_Chemical_Potential_ev	-7.917
PM7_Electronigativity_ev	7.917
PM7_Back_Donation_Energy_ev	-0.63475
PM7_Electrophilicity_ev	12.343223513194172
OPENEYE_Name	1-cyano-2-(6-phenoxyhexyl)-3-pyridin-1-ium-4-yl-guanidine
SMILES	C(#N)NC(=NCCCCCCOc1ccccc1)Nc2cc[nH+]cc2
Canonical_SMILES	N#CN/C(=NCCCCCCOc1ccccc1)/Nc1cc[nH+]cc1
InChI	1/C19H23N5O/c20-16-23-19(24-17-10-13-21-14-11-17)22-12-6-1-2-7-15-25-18-8-4-3-5-9-18/h3-5,8-11,13-14H,1-2,6-7,12,15H2,(H2,21,22,23,24)/p+1/fC19H24N5O/h21,23-24H/q+1
InChI_3D	1S/C19H23N5O/c20-16-23-19(24-17-10-13-21-14-11-17)22-12-6-1-2-7-15-25-18-8-4-3-5-9-18/h3-5,8-11,13-14H,1-2,6-7,12,15H2,(H2,21,22,23,24)/p+1
AuxInfo	1/1/N:14,15,2,3,4,16,17,5,6,7,8,18,9,10,19,1,11,12,13,20,21,22,23,24,25/E:(4,5)(8,9)(10,11)(13,14)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;s7d8;d5s6;;;s14;s14;s15;s16;s17;t1;s9d10;w13s18;s1s13;s11s13;s12s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;s21;/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;9.5337,-4.4974,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;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;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;9.5352,-4.9974,0;-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;0,2.5104,0;
Duplicates	CHEMBL104830_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104830_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104830_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104830_p7.sdf