CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104607_p0 (4787)

Formula C₂₁H₂₆ClN₅O

MW 399.92

InChIKey CLXQZIHRPALTQQ-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 5.45708

PSA 82.33

MR 114.064

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.22757

PM7_Total_Energy_ev -4421.98527

PM7_Electronic_Energy_ev -36963.68327

PM7_Dipole_Debye 7.08603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 425.25

PM7_COSMO_Volue_cubic_ang 513.92

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 8.699

PM7_Global_Hardness_ev 4.3495

PM7_Global_Softness_ev 0.22991148407862974

PM7_Chemical_Potential_ev -4.6835

PM7_Electronigativity_ev 4.6835

PM7_Back_Donation_Energy_ev -1.087375

PM7_Electrophilicity_ev 2.5215740027589377

OPENEYE_Name 2-[8-(4-chlorophenoxy)octyl]-1-cyano-3-(4-pyridyl)guanidine

SMILES C(#N)NC(=NCCCCCCCCOc1ccc(cc1)Cl)Nc2ccncc2

Canonical_SMILES N#CN/C(=NCCCCCCCCOc1ccc(cc1)Cl)/Nc1ccncc1

InChI 1/C21H26ClN5O/c22-18-7-9-20(10-8-18)28-16-6-4-2-1-3-5-13-25-21(26-17-23)27-19-11-14-24-15-12-19/h7-12,14-15H,1-6,13,16H2,(H2,24,25,26,27)/f/h26-27H

InChI_3D 1S/C21H26ClN5O/c22-18-7-9-20(10-8-18)28-16-6-4-2-1-3-5-13-25-21(26-17-23)27-19-11-14-24-15-12-19/h7-12,14-15H,1-6,13,16H2,(H2,24,25,26,27)

AuxInfo 1/1/N:14,15,16,17,18,19,4,5,2,3,6,7,20,8,9,21,1,12,10,11,13,28,22,23,24,25,26,27/E:(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s6d7;s2d3;s4d5;;;s14;s14;s15;s16;s17;s18;s19;t1;s8d9;w13s20;s1s13;s10s13;s11s21;s12;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/rC:1.7321,-3,0;11.2569,-5.5025,0;10.3894,-4,0;12.1274,-4.9999,0;11.2599,-3.4974,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;10.3923,-5,0;12.1334,-3.9948,0;.866,-1.5,0;5.1962,-3,0;6.0622,-3.5,0;4.3301,-2.5,0;6.9282,-4,0;3.4641,-2,0;7.7942,-4.5,0;2.5981,-1.5,0;8.6603,-5,0;2.5981,-3.5,0;0,2.0104,0;1.7321,-1,0;.866,-2.5,0;0,-1,0;9.5263,-5.5,0;12.9994,-3.4948,0;11.2562,-6.0025,0;9.956,-3.7506,0;12.5597,-5.2512,0;11.2585,-2.9974,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4462,-2.567,0;4.9462,-3.433,0;5.8122,-3.933,0;6.3122,-3.067,0;4.5801,-2.067,0;4.0801,-2.933,0;6.6782,-4.433,0;7.1782,-3.567,0;3.7141,-1.567,0;3.2141,-2.433,0;7.5442,-4.933,0;8.0442,-4.067,0;2.8481,-1.067,0;2.3481,-1.933,0;8.4103,-5.433,0;8.9103,-4.567,0;.433,-2.75,0;-.433,-1.25,0;

Duplicates CHEMBL104607_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104607_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104607_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104607_p0.sdf

Formula	C₂₁H₂₆ClN₅O
MW	399.92
InChIKey	CLXQZIHRPALTQQ-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	5.45708
PSA	82.33
MR	114.064
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.22757
PM7_Total_Energy_ev	-4421.98527
PM7_Electronic_Energy_ev	-36963.68327
PM7_Dipole_Debye	7.08603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	425.25
PM7_COSMO_Volue_cubic_ang	513.92
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	8.699
PM7_Global_Hardness_ev	4.3495
PM7_Global_Softness_ev	0.22991148407862974
PM7_Chemical_Potential_ev	-4.6835
PM7_Electronigativity_ev	4.6835
PM7_Back_Donation_Energy_ev	-1.087375
PM7_Electrophilicity_ev	2.5215740027589377
OPENEYE_Name	2-[8-(4-chlorophenoxy)octyl]-1-cyano-3-(4-pyridyl)guanidine
SMILES	C(#N)NC(=NCCCCCCCCOc1ccc(cc1)Cl)Nc2ccncc2
Canonical_SMILES	N#CN/C(=NCCCCCCCCOc1ccc(cc1)Cl)/Nc1ccncc1
InChI	1/C21H26ClN5O/c22-18-7-9-20(10-8-18)28-16-6-4-2-1-3-5-13-25-21(26-17-23)27-19-11-14-24-15-12-19/h7-12,14-15H,1-6,13,16H2,(H2,24,25,26,27)/f/h26-27H
InChI_3D	1S/C21H26ClN5O/c22-18-7-9-20(10-8-18)28-16-6-4-2-1-3-5-13-25-21(26-17-23)27-19-11-14-24-15-12-19/h7-12,14-15H,1-6,13,16H2,(H2,24,25,26,27)
AuxInfo	1/1/N:14,15,16,17,18,19,4,5,2,3,6,7,20,8,9,21,1,12,10,11,13,28,22,23,24,25,26,27/E:(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s6d7;s2d3;s4d5;;;s14;s14;s15;s16;s17;s18;s19;t1;s8d9;w13s20;s1s13;s10s13;s11s21;s12;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/rC:1.7321,-3,0;11.2569,-5.5025,0;10.3894,-4,0;12.1274,-4.9999,0;11.2599,-3.4974,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;10.3923,-5,0;12.1334,-3.9948,0;.866,-1.5,0;5.1962,-3,0;6.0622,-3.5,0;4.3301,-2.5,0;6.9282,-4,0;3.4641,-2,0;7.7942,-4.5,0;2.5981,-1.5,0;8.6603,-5,0;2.5981,-3.5,0;0,2.0104,0;1.7321,-1,0;.866,-2.5,0;0,-1,0;9.5263,-5.5,0;12.9994,-3.4948,0;11.2562,-6.0025,0;9.956,-3.7506,0;12.5597,-5.2512,0;11.2585,-2.9974,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4462,-2.567,0;4.9462,-3.433,0;5.8122,-3.933,0;6.3122,-3.067,0;4.5801,-2.067,0;4.0801,-2.933,0;6.6782,-4.433,0;7.1782,-3.567,0;3.7141,-1.567,0;3.2141,-2.433,0;7.5442,-4.933,0;8.0442,-4.067,0;2.8481,-1.067,0;2.3481,-1.933,0;8.4103,-5.433,0;8.9103,-4.567,0;.433,-2.75,0;-.433,-1.25,0;
Duplicates	CHEMBL104607_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104607_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104607_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104607_p0.sdf