CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111947 (13060)

Formula C₁₈H₂₂N₆O

MW 338.41

InChIKey RWIPGRITHNKQPQ-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.50848

PSA 95.1

MR 97.8814

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.8252

PM7_Total_Energy_ev -3917.90532

PM7_Electronic_Energy_ev -32362.31463

PM7_Dipole_Debye 4.76064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 350.36

PM7_COSMO_Volue_cubic_ang 435.76

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 3.106140003670623

OPENEYE_Name 1-cyano-3-[3-(6-oxo-3-phenyl-pyridazin-1-yl)propyl]-2-propyl-guanidine

SMILES C(#N)NC(=NCCC)NCCCn1c(=O)ccc(n1)c2ccccc2

Canonical_SMILES CCC/N=C(/NC#N)NCCCn1nc(ccc1=O)c1ccccc1

InChI 1/C18H22N6O/c1-2-11-20-18(22-14-19)21-12-6-13-24-17(25)10-9-16(23-24)15-7-4-3-5-8-15/h3-5,7-10H,2,6,11-13H2,1H3,(H2,20,21,22)/f/h21-22H

InChI_3D 1S/C18H22N6O/c1-2-11-20-18(22-14-19)21-12-6-13-24-17(25)10-9-16(23-24)15-7-4-3-5-8-15/h3-5,7-10H,2,6,11-13H2,1H3,(H2,20,21,22)

AuxInfo 1/1/N:13,14,2,3,4,15,5,6,8,9,16,18,17,1,7,10,11,12,19,21,24,23,20,22,25/E:(4,5)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;d8;s7s8;s9;;;s13;;s14;s15;s15;t1;d10;w12s16;s11s17s20;s1s12;s12s18;d11;s2;s3;s4;s5;s6;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s24;/rC:2.5981,6.5102,0;3.4724,-1.0112,0;2.6071,-1.5125,0;3.4767,-.0112,0;1.7373,-1.0087,0;2.6069,.4926,0;1.7327,-.0036,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;.866,6.5102,0;-1.7321,9.0102,0;-.866,8.5102,0;0,4.0102,0;0,8.0102,0;0,3.0102,0;0,5.0102,0;3.4641,7.0102,0;.8674,1.5027,0;.866,7.5102,0;0,2.0102,0;1.7321,6.0102,0;0,6.0102,0;-1.7349,2.0002,0;3.9051,-1.2618,0;2.6071,-2.0125,0;3.9104,.2376,0;1.3047,-1.2594,0;2.609,.9926,0;0,-.5,0;-1.3001,.247,0;-1.9821,8.5772,0;-1.4821,9.4432,0;-2.1651,9.2602,0;-.616,8.9432,0;-1.116,8.0772,0;.5,4.0102,0;-.5,4.0102,0;.25,8.4432,0;-.25,7.5772,0;.5,3.0102,0;-.5,3.0102,0;.5,5.0102,0;-.5,5.0102,0;1.7321,5.5102,0;-.433,6.2602,0;

Duplicates CHEMBL111947

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111947.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111947.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111947.sdf

Formula	C₁₈H₂₂N₆O
MW	338.41
InChIKey	RWIPGRITHNKQPQ-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.50848
PSA	95.1
MR	97.8814
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.8252
PM7_Total_Energy_ev	-3917.90532
PM7_Electronic_Energy_ev	-32362.31463
PM7_Dipole_Debye	4.76064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	350.36
PM7_COSMO_Volue_cubic_ang	435.76
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	3.106140003670623
OPENEYE_Name	1-cyano-3-[3-(6-oxo-3-phenyl-pyridazin-1-yl)propyl]-2-propyl-guanidine
SMILES	C(#N)NC(=NCCC)NCCCn1c(=O)ccc(n1)c2ccccc2
Canonical_SMILES	CCC/N=C(/NC#N)NCCCn1nc(ccc1=O)c1ccccc1
InChI	1/C18H22N6O/c1-2-11-20-18(22-14-19)21-12-6-13-24-17(25)10-9-16(23-24)15-7-4-3-5-8-15/h3-5,7-10H,2,6,11-13H2,1H3,(H2,20,21,22)/f/h21-22H
InChI_3D	1S/C18H22N6O/c1-2-11-20-18(22-14-19)21-12-6-13-24-17(25)10-9-16(23-24)15-7-4-3-5-8-15/h3-5,7-10H,2,6,11-13H2,1H3,(H2,20,21,22)
AuxInfo	1/1/N:13,14,2,3,4,15,5,6,8,9,16,18,17,1,7,10,11,12,19,21,24,23,20,22,25/E:(4,5)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;d8;s7s8;s9;;;s13;;s14;s15;s15;t1;d10;w12s16;s11s17s20;s1s12;s12s18;d11;s2;s3;s4;s5;s6;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s24;/rC:2.5981,6.5102,0;3.4724,-1.0112,0;2.6071,-1.5125,0;3.4767,-.0112,0;1.7373,-1.0087,0;2.6069,.4926,0;1.7327,-.0036,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;.866,6.5102,0;-1.7321,9.0102,0;-.866,8.5102,0;0,4.0102,0;0,8.0102,0;0,3.0102,0;0,5.0102,0;3.4641,7.0102,0;.8674,1.5027,0;.866,7.5102,0;0,2.0102,0;1.7321,6.0102,0;0,6.0102,0;-1.7349,2.0002,0;3.9051,-1.2618,0;2.6071,-2.0125,0;3.9104,.2376,0;1.3047,-1.2594,0;2.609,.9926,0;0,-.5,0;-1.3001,.247,0;-1.9821,8.5772,0;-1.4821,9.4432,0;-2.1651,9.2602,0;-.616,8.9432,0;-1.116,8.0772,0;.5,4.0102,0;-.5,4.0102,0;.25,8.4432,0;-.25,7.5772,0;.5,3.0102,0;-.5,3.0102,0;.5,5.0102,0;-.5,5.0102,0;1.7321,5.5102,0;-.433,6.2602,0;
Duplicates	CHEMBL111947
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111947.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111947.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111947.sdf