CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191350_p7_t0 (2533665)

Formula C₂₃H₂₇ClN₃O₃

MW 428.94

InChIKey JWIRZQYHZOIRPQ-AXMLEBFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 2.8514

PSA 75.03

MR 121.524

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.97759

PM7_Total_Energy_ev -4890.52599

PM7_Electronic_Energy_ev -38316.39579

PM7_Dipole_Debye 30.78141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.442

PM7_LUMO_Energy_ev -4.192

PM7_COSMO_Area_square_ang 476.79

PM7_COSMO_Volue_cubic_ang 528.88

PM7_Electron_Affinity_ev 4.192

PM7_Ionization_Energy_ev 10.442

PM7_Energy_Gap_ev 6.25

PM7_Global_Hardness_ev 3.125

PM7_Global_Softness_ev 0.32

PM7_Chemical_Potential_ev -7.317

PM7_Electronigativity_ev 7.317

PM7_Back_Donation_Energy_ev -0.78125

PM7_Electrophilicity_ev 8.56615824

OPENEYE_Name (~{S})-3-[2-chloro-5-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]methylamino]phenoxy]propyl-methyl-prop-2-ynyl-ammonium

SMILES C#CC[NH+](C)CCCOc1cc(ccc1Cl)NCc2ccc(cc2)C=CC(=O)NO

Canonical_SMILES C#CC[N@H+](CCCOc1cc(NCc2ccc(cc2)/C=C/C(=O)NO)ccc1Cl)C

InChI 1/C23H26ClN3O3/c1-3-13-27(2)14-4-15-30-22-16-20(10-11-21(22)24)25-17-19-7-5-18(6-8-19)9-12-23(28)26-29/h1,5-12,16,25,29H,4,13-15,17H2,2H3,(H,26,28)/p+1/fC23H27ClN3O3/h26-27H/q+1

InChI_3D 1S/C23H26ClN3O3/c1-3-13-27(2)14-4-15-30-22-16-20(10-11-21(22)24)25-17-19-7-5-18(6-8-19)9-12-23(28)26-29/h1,5-12,16,25,29H,4,13-15,17H2,2H3,(H,26,28)/p+1/b12-9+

AuxInfo 1/1/N:1,18,2,21,3,4,5,6,15,7,8,16,19,22,23,9,20,10,11,12,14,13,17,30,24,25,26,27,28,29/E:(5,6)(7,8)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;d7;;s3d4;s5d6;s7d9;s9;s8d13;s10;w15;s16;;s2;s11;;s21;s21;s12s20;s17;s18s19s22;d17;s25;s13s23;s14;s1;s3;s4;s5;s6;s7;s8;s9;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s26;/rC:9.5382,7.49,0;8.6707,6.9926,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8631,5.5104,0;1.7337,6.013,0;1.7306,4.0079,0;;0,2.0104,0;.866,4.5104,0;2.6012,4.5105,0;2.6071,5.5156,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;6.4382,6.8652,0;7.8032,6.4951,0;0,3.0104,0;5.2007,5.0028,0;6.0682,5.5002,0;4.3332,4.5054,0;0,4.0104,0;1.7321,-3,0;6.9357,5.9977,0;0,-3,0;1.7321,-4,0;3.4657,4.0079,0;3.4731,6.0156,0;9.9719,7.7387,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4297,5.7598,0;1.7322,6.513,0;1.7299,3.5079,0;-.433,-1.25,0;1.299,-1.25,0;6.0045,6.6165,0;6.1895,7.2989,0;6.872,7.1139,0;8.0519,6.0614,0;7.5545,6.9289,0;-.5,3.0104,0;.5,3.0104,0;4.952,5.4366,0;5.4494,4.5691,0;5.8195,5.934,0;6.3169,5.0665,0;4.5819,4.0716,0;4.0845,4.9391,0;-.433,4.2604,0;2.1651,-2.75,0;2.1651,-4.25,0;7.1844,5.5639,0;

Duplicates CHEMBL5191350_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191350_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191350_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191350_p7_t0.sdf

Formula	C₂₃H₂₇ClN₃O₃
MW	428.94
InChIKey	JWIRZQYHZOIRPQ-AXMLEBFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	2.8514
PSA	75.03
MR	121.524
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.97759
PM7_Total_Energy_ev	-4890.52599
PM7_Electronic_Energy_ev	-38316.39579
PM7_Dipole_Debye	30.78141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.442
PM7_LUMO_Energy_ev	-4.192
PM7_COSMO_Area_square_ang	476.79
PM7_COSMO_Volue_cubic_ang	528.88
PM7_Electron_Affinity_ev	4.192
PM7_Ionization_Energy_ev	10.442
PM7_Energy_Gap_ev	6.25
PM7_Global_Hardness_ev	3.125
PM7_Global_Softness_ev	0.32
PM7_Chemical_Potential_ev	-7.317
PM7_Electronigativity_ev	7.317
PM7_Back_Donation_Energy_ev	-0.78125
PM7_Electrophilicity_ev	8.56615824
OPENEYE_Name	(~{S})-3-[2-chloro-5-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]methylamino]phenoxy]propyl-methyl-prop-2-ynyl-ammonium
SMILES	C#CC[NH+](C)CCCOc1cc(ccc1Cl)NCc2ccc(cc2)C=CC(=O)NO
Canonical_SMILES	C#CC[N@H+](CCCOc1cc(NCc2ccc(cc2)/C=C/C(=O)NO)ccc1Cl)C
InChI	1/C23H26ClN3O3/c1-3-13-27(2)14-4-15-30-22-16-20(10-11-21(22)24)25-17-19-7-5-18(6-8-19)9-12-23(28)26-29/h1,5-12,16,25,29H,4,13-15,17H2,2H3,(H,26,28)/p+1/fC23H27ClN3O3/h26-27H/q+1
InChI_3D	1S/C23H26ClN3O3/c1-3-13-27(2)14-4-15-30-22-16-20(10-11-21(22)24)25-17-19-7-5-18(6-8-19)9-12-23(28)26-29/h1,5-12,16,25,29H,4,13-15,17H2,2H3,(H,26,28)/p+1/b12-9+
AuxInfo	1/1/N:1,18,2,21,3,4,5,6,15,7,8,16,19,22,23,9,20,10,11,12,14,13,17,30,24,25,26,27,28,29/E:(5,6)(7,8)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;d7;;s3d4;s5d6;s7d9;s9;s8d13;s10;w15;s16;;s2;s11;;s21;s21;s12s20;s17;s18s19s22;d17;s25;s13s23;s14;s1;s3;s4;s5;s6;s7;s8;s9;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s26;/rC:9.5382,7.49,0;8.6707,6.9926,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8631,5.5104,0;1.7337,6.013,0;1.7306,4.0079,0;;0,2.0104,0;.866,4.5104,0;2.6012,4.5105,0;2.6071,5.5156,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;6.4382,6.8652,0;7.8032,6.4951,0;0,3.0104,0;5.2007,5.0028,0;6.0682,5.5002,0;4.3332,4.5054,0;0,4.0104,0;1.7321,-3,0;6.9357,5.9977,0;0,-3,0;1.7321,-4,0;3.4657,4.0079,0;3.4731,6.0156,0;9.9719,7.7387,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4297,5.7598,0;1.7322,6.513,0;1.7299,3.5079,0;-.433,-1.25,0;1.299,-1.25,0;6.0045,6.6165,0;6.1895,7.2989,0;6.872,7.1139,0;8.0519,6.0614,0;7.5545,6.9289,0;-.5,3.0104,0;.5,3.0104,0;4.952,5.4366,0;5.4494,4.5691,0;5.8195,5.934,0;6.3169,5.0665,0;4.5819,4.0716,0;4.0845,4.9391,0;-.433,4.2604,0;2.1651,-2.75,0;2.1651,-4.25,0;7.1844,5.5639,0;
Duplicates	CHEMBL5191350_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191350_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191350_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191350_p7_t0.sdf