CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191350_p0_t1 (2533664)

Formula C₂₃H₂₇ClN₃O₃

MW 428.94

InChIKey KKKOIFYAPFBKHN-KQNHGRAFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 3.1675

PSA 72.2

MR 122.412

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.46445

PM7_Total_Energy_ev -4890.09036

PM7_Electronic_Energy_ev -38341.68592

PM7_Dipole_Debye 32.35875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.441

PM7_LUMO_Energy_ev -3.933

PM7_COSMO_Area_square_ang 472.46

PM7_COSMO_Volue_cubic_ang 533.04

PM7_Electron_Affinity_ev 3.933

PM7_Ionization_Energy_ev 10.441

PM7_Energy_Gap_ev 6.508

PM7_Global_Hardness_ev 3.254

PM7_Global_Softness_ev 0.3073140749846343

PM7_Chemical_Potential_ev -7.187

PM7_Electronigativity_ev 7.187

PM7_Back_Donation_Energy_ev -0.8135

PM7_Electrophilicity_ev 7.936842194222495

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

SMILES C#CC[NH+](C)CCCOc1cc(ccc1Cl)NCc2ccc(cc2)CCC(=O)N=O

Canonical_SMILES C#CC[N@H+](CCCOc1cc(NCc2ccc(cc2)CCC(=O)N=O)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/h1,5-8,10-11,16,25H,4,9,12-15,17H2,2H3/p+1/fC23H27ClN3O3/h27H/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/h1,5-8,10-11,16,25H,4,9,12-15,17H2,2H3/p+1

AuxInfo 1/1/N:1,16,2,21,3,4,5,6,18,7,8,20,17,22,23,9,19,10,11,12,14,13,15,30,25,24,26,27,28,29/E:(5,6)(7,8)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;d7;;s3d4;s5d6;s7d9;s9;s8d13;;;s2;s10;s11;s15s18;;s21;s21;s15;s12s19;s16s17s22;d15;d24;s13s23;s14;s1;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;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,-3,0;6.4382,6.8652,0;7.8032,6.4951,0;0,-1,0;0,3.0104,0;0,-2,0;5.2007,5.0028,0;6.0682,5.5002,0;4.3332,4.5054,0;.866,-3.5,0;0,4.0104,0;6.9357,5.9977,0;-.866,-3.5,0;.866,-4.5,0;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;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,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;-.5,-2,0;.5,-2,0;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;7.1844,5.5639,0;

Duplicates CHEMBL5191350_p0_t1;CHEMBL5191350_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191350_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191350_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191350_p0_t1.sdf

Formula	C₂₃H₂₇ClN₃O₃
MW	428.94
InChIKey	KKKOIFYAPFBKHN-KQNHGRAFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	3.1675
PSA	72.2
MR	122.412
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.46445
PM7_Total_Energy_ev	-4890.09036
PM7_Electronic_Energy_ev	-38341.68592
PM7_Dipole_Debye	32.35875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.441
PM7_LUMO_Energy_ev	-3.933
PM7_COSMO_Area_square_ang	472.46
PM7_COSMO_Volue_cubic_ang	533.04
PM7_Electron_Affinity_ev	3.933
PM7_Ionization_Energy_ev	10.441
PM7_Energy_Gap_ev	6.508
PM7_Global_Hardness_ev	3.254
PM7_Global_Softness_ev	0.3073140749846343
PM7_Chemical_Potential_ev	-7.187
PM7_Electronigativity_ev	7.187
PM7_Back_Donation_Energy_ev	-0.8135
PM7_Electrophilicity_ev	7.936842194222495
OPENEYE_Name	(~{S})-3-[2-chloro-5-[[4-(3-nitroso-3-oxo-propyl)phenyl]methylamino]phenoxy]propyl-methyl-prop-2-ynyl-ammonium
SMILES	C#CC[NH+](C)CCCOc1cc(ccc1Cl)NCc2ccc(cc2)CCC(=O)N=O
Canonical_SMILES	C#CC[N@H+](CCCOc1cc(NCc2ccc(cc2)CCC(=O)N=O)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/h1,5-8,10-11,16,25H,4,9,12-15,17H2,2H3/p+1/fC23H27ClN3O3/h27H/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/h1,5-8,10-11,16,25H,4,9,12-15,17H2,2H3/p+1
AuxInfo	1/1/N:1,16,2,21,3,4,5,6,18,7,8,20,17,22,23,9,19,10,11,12,14,13,15,30,25,24,26,27,28,29/E:(5,6)(7,8)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;d7;;s3d4;s5d6;s7d9;s9;s8d13;;;s2;s10;s11;s15s18;;s21;s21;s15;s12s19;s16s17s22;d15;d24;s13s23;s14;s1;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;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,-3,0;6.4382,6.8652,0;7.8032,6.4951,0;0,-1,0;0,3.0104,0;0,-2,0;5.2007,5.0028,0;6.0682,5.5002,0;4.3332,4.5054,0;.866,-3.5,0;0,4.0104,0;6.9357,5.9977,0;-.866,-3.5,0;.866,-4.5,0;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;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,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;-.5,-2,0;.5,-2,0;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;7.1844,5.5639,0;
Duplicates	CHEMBL5191350_p0_t1;CHEMBL5191350_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191350_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191350_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191350_p0_t1.sdf