CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105961_s0_p7 (6235)

Formula C₂₈H₂₆Cl₂N₃O₂

MW 507.44

InChIKey VQWKLAGSQRNMCB-BZRKLKHLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.82

logP 6.5491

PSA 53.85

MR 147.966

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.34138

PM7_Total_Energy_ev -5466.01876

PM7_Electronic_Energy_ev -51180.86389

PM7_Dipole_Debye 12.58544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.397

PM7_LUMO_Energy_ev -3.774

PM7_COSMO_Area_square_ang 473.22

PM7_COSMO_Volue_cubic_ang 578.29

PM7_Electron_Affinity_ev 3.774

PM7_Ionization_Energy_ev 11.397

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -7.5855

PM7_Electronigativity_ev 7.5855

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 7.548184474616293

OPENEYE_Name 2-chloro-~{N}-[4-[(1~{R},2~{R},12~{S},13~{S})-6-chloro-10-aza-2-azoniatetracyclo[11.2.1.0^{2,12}.0^{4,9}]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccc(cc4C[NH+]5C6CCC(C6)C5C3)Cl)Cl

Canonical_SMILES Clc1ccc2c(c1)C[N@@H+]1[C@@H]3CC[C@H]([C@H]1CN2C(=O)c1ccc(cc1)NC(=O)c1ccccc1Cl)C3

InChI 1/C28H25Cl2N3O2/c29-20-8-12-25-19(13-20)15-32-22-11-7-18(14-22)26(32)16-33(25)28(35)17-5-9-21(10-6-17)31-27(34)23-3-1-2-4-24(23)30/h1-6,8-10,12-13,18,22,26H,7,11,14-16H2,(H,31,34)/p+1/fC28H26Cl2N3O2/h31-32H/q+1

InChI_3D 1S/C28H25Cl2N3O2/c29-20-8-12-25-19(13-20)15-32-22-11-7-18(14-22)26(32)16-33(25)28(35)17-5-9-21(10-6-17)31-27(34)23-3-1-2-4-24(23)30/h1-6,8-10,12-13,18,22,26H,7,11,14-16H2,(H,31,34)/p+1/t18-,22+,26+/m0/s1

AuxInfo 1/1/N:1,2,3,9,4,5,22,10,7,8,23,6,11,24,21,25,12,26,14,17,16,27,13,18,15,28,20,19,34,35,31,30,29,33,32/E:(5,6)(9,10)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2;d6;;s4d5;d3;s11;s6d14;s7d8;s10d11;d9s13;s12;s13;s14;;s22;;;s22s24;s23s24;s25s26;s15s19s25;s21s27s28;s16s20;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;6.0904,7.4925,0;3.4774,2.9976,0;2.6143,4.5027,0;-.8675,1.5027,0;6.9579,7.99,0;6.0963,9.4925,0;4.3495,4.4976,0;.8675,1.5027,0;6.0992,10.4925,0;6.0874,6.4925,0;2.6054,3.4976,0;6.9608,8.99,0;0,2.0104,0;5.217,4.9951,0;1.735,2.0001,0;6.9667,10.9899,0;10.3114,12.1492,0;9.4468,12.6518,0;9.1057,11.0701,0;12.089,10.9568,0;10.1006,11.1717,0;8.7017,11.9848,0;11.0948,11.0642,0;5.2199,5.9951,0;7.8342,11.4874,0;1.7379,3.0001,0;6.0815,4.4925,0;2.5995,1.4976,0;7.8283,9.4874,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;5.6581,7.7438,0;3.4774,2.4976,0;2.1828,4.7552,0;-1.3012,1.7514,0;7.3901,7.7387,0;5.6625,9.2438,0;6.718,11.4237,0;7.2154,10.5562,0;10.5161,12.6054,0;10.7864,11.9933,0;9.0762,12.9874,0;9.7419,13.0554,0;9.2082,10.5807,0;8.6298,10.917,0;12.1427,11.4539,0;12.0352,10.4597,0;10.0991,10.6717,0;8.409,12.3902,0;11.041,10.5671,0;1.3057,3.2514,0;7.5855,11.9211,0;

Duplicates CHEMBL105961_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105961_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105961_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105961_s0_p7.sdf

Formula	C₂₈H₂₆Cl₂N₃O₂
MW	507.44
InChIKey	VQWKLAGSQRNMCB-BZRKLKHLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.82
logP	6.5491
PSA	53.85
MR	147.966
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.34138
PM7_Total_Energy_ev	-5466.01876
PM7_Electronic_Energy_ev	-51180.86389
PM7_Dipole_Debye	12.58544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.397
PM7_LUMO_Energy_ev	-3.774
PM7_COSMO_Area_square_ang	473.22
PM7_COSMO_Volue_cubic_ang	578.29
PM7_Electron_Affinity_ev	3.774
PM7_Ionization_Energy_ev	11.397
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-7.5855
PM7_Electronigativity_ev	7.5855
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	7.548184474616293
OPENEYE_Name	2-chloro-~{N}-[4-[(1~{R},2~{R},12~{S},13~{S})-6-chloro-10-aza-2-azoniatetracyclo[11.2.1.0^{2,12}.0^{4,9}]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccc(cc4C[NH+]5C6CCC(C6)C5C3)Cl)Cl
Canonical_SMILES	Clc1ccc2c(c1)C[N@@H+]1[C@@H]3CC[C@H]([C@H]1CN2C(=O)c1ccc(cc1)NC(=O)c1ccccc1Cl)C3
InChI	1/C28H25Cl2N3O2/c29-20-8-12-25-19(13-20)15-32-22-11-7-18(14-22)26(32)16-33(25)28(35)17-5-9-21(10-6-17)31-27(34)23-3-1-2-4-24(23)30/h1-6,8-10,12-13,18,22,26H,7,11,14-16H2,(H,31,34)/p+1/fC28H26Cl2N3O2/h31-32H/q+1
InChI_3D	1S/C28H25Cl2N3O2/c29-20-8-12-25-19(13-20)15-32-22-11-7-18(14-22)26(32)16-33(25)28(35)17-5-9-21(10-6-17)31-27(34)23-3-1-2-4-24(23)30/h1-6,8-10,12-13,18,22,26H,7,11,14-16H2,(H,31,34)/p+1/t18-,22+,26+/m0/s1
AuxInfo	1/1/N:1,2,3,9,4,5,22,10,7,8,23,6,11,24,21,25,12,26,14,17,16,27,13,18,15,28,20,19,34,35,31,30,29,33,32/E:(5,6)(9,10)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2;d6;;s4d5;d3;s11;s6d14;s7d8;s10d11;d9s13;s12;s13;s14;;s22;;;s22s24;s23s24;s25s26;s15s19s25;s21s27s28;s16s20;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;6.0904,7.4925,0;3.4774,2.9976,0;2.6143,4.5027,0;-.8675,1.5027,0;6.9579,7.99,0;6.0963,9.4925,0;4.3495,4.4976,0;.8675,1.5027,0;6.0992,10.4925,0;6.0874,6.4925,0;2.6054,3.4976,0;6.9608,8.99,0;0,2.0104,0;5.217,4.9951,0;1.735,2.0001,0;6.9667,10.9899,0;10.3114,12.1492,0;9.4468,12.6518,0;9.1057,11.0701,0;12.089,10.9568,0;10.1006,11.1717,0;8.7017,11.9848,0;11.0948,11.0642,0;5.2199,5.9951,0;7.8342,11.4874,0;1.7379,3.0001,0;6.0815,4.4925,0;2.5995,1.4976,0;7.8283,9.4874,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;5.6581,7.7438,0;3.4774,2.4976,0;2.1828,4.7552,0;-1.3012,1.7514,0;7.3901,7.7387,0;5.6625,9.2438,0;6.718,11.4237,0;7.2154,10.5562,0;10.5161,12.6054,0;10.7864,11.9933,0;9.0762,12.9874,0;9.7419,13.0554,0;9.2082,10.5807,0;8.6298,10.917,0;12.1427,11.4539,0;12.0352,10.4597,0;10.0991,10.6717,0;8.409,12.3902,0;11.041,10.5671,0;1.3057,3.2514,0;7.5855,11.9211,0;
Duplicates	CHEMBL105961_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105961_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105961_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105961_s0_p7.sdf