CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104607_p7 (4788)

Formula C₂₁H₂₇ClN₅O

MW 400.93

InChIKey CLXQZIHRPALTQQ-JOKQNAFONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 10

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 4.9

logP 4.87618

PSA 83.58

MR 114.959

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.54346

PM7_Total_Energy_ev -4429.22327

PM7_Electronic_Energy_ev -37966.77872

PM7_Dipole_Debye 5.74402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.715

PM7_LUMO_Energy_ev -5.111

PM7_COSMO_Area_square_ang 416.95

PM7_COSMO_Volue_cubic_ang 513.76

PM7_Electron_Affinity_ev 5.111

PM7_Ionization_Energy_ev 11.715

PM7_Energy_Gap_ev 6.604

PM7_Global_Hardness_ev 3.302

PM7_Global_Softness_ev 0.30284675953967294

PM7_Chemical_Potential_ev -8.413

PM7_Electronigativity_ev 8.413

PM7_Back_Donation_Energy_ev -0.8255

PM7_Electrophilicity_ev 10.717530133252573

OPENEYE_Name 2-[8-(4-chlorophenoxy)octyl]-1-cyano-3-pyridin-1-ium-4-yl-guanidine

SMILES C(#N)NC(=NCCCCCCCCOc1ccc(cc1)Cl)Nc2cc[nH+]cc2

Canonical_SMILES N#CN/C(=NCCCCCCCCOc1ccc(cc1)Cl)/Nc1cc[nH+]cc1

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)/p+1/fC21H27ClN5O/h24,26-27H/q+1

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)/p+1

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:55nCCCCCCCCCCCCCCCCCCCCCNN+NNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;0,2.5104,0;

Duplicates CHEMBL104607_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104607_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104607_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104607_p7.sdf

Formula	C₂₁H₂₇ClN₅O
MW	400.93
InChIKey	CLXQZIHRPALTQQ-JOKQNAFONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	10
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	4.9
logP	4.87618
PSA	83.58
MR	114.959
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.54346
PM7_Total_Energy_ev	-4429.22327
PM7_Electronic_Energy_ev	-37966.77872
PM7_Dipole_Debye	5.74402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.715
PM7_LUMO_Energy_ev	-5.111
PM7_COSMO_Area_square_ang	416.95
PM7_COSMO_Volue_cubic_ang	513.76
PM7_Electron_Affinity_ev	5.111
PM7_Ionization_Energy_ev	11.715
PM7_Energy_Gap_ev	6.604
PM7_Global_Hardness_ev	3.302
PM7_Global_Softness_ev	0.30284675953967294
PM7_Chemical_Potential_ev	-8.413
PM7_Electronigativity_ev	8.413
PM7_Back_Donation_Energy_ev	-0.8255
PM7_Electrophilicity_ev	10.717530133252573
OPENEYE_Name	2-[8-(4-chlorophenoxy)octyl]-1-cyano-3-pyridin-1-ium-4-yl-guanidine
SMILES	C(#N)NC(=NCCCCCCCCOc1ccc(cc1)Cl)Nc2cc[nH+]cc2
Canonical_SMILES	N#CN/C(=NCCCCCCCCOc1ccc(cc1)Cl)/Nc1cc[nH+]cc1
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)/p+1/fC21H27ClN5O/h24,26-27H/q+1
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)/p+1
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:55nCCCCCCCCCCCCCCCCCCCCCNN+NNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;0,2.5104,0;
Duplicates	CHEMBL104607_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104607_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104607_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104607_p7.sdf