CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101612_p7 (1717)

Formula C₂₆H₂₉BrClN₄O₅S

MW 624.96

InChIKey LGVIBWRSRHZDQG-WLUIXSRXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.45

logP 6.148

PSA 112

MR 158.073

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.9321

PM7_Total_Energy_ev -6462.96253

PM7_Electronic_Energy_ev -65683.46144

PM7_Dipole_Debye 12.86032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.785

PM7_LUMO_Energy_ev -4.192

PM7_COSMO_Area_square_ang 485.06

PM7_COSMO_Volue_cubic_ang 673.81

PM7_Electron_Affinity_ev 4.192

PM7_Ionization_Energy_ev 11.785

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -7.9885

PM7_Electronigativity_ev 7.9885

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 8.404600586066113

OPENEYE_Name 5-bromo-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methyl-amino]-3-[(4-methylpiperazin-1-ium-1-yl)methyl]benzenecarbohydroxamic acid

SMILES c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)N(c3c(cc(cc3C[NH+]4CCN(CC4)C)Br)C(=O)NO)C

Canonical_SMILES ONC(=O)c1cc(Br)cc(c1N(S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)Cl)C)C[NH+]1CCN(CC1)C

InChI 1/C26H28BrClN4O5S/c1-30-11-13-32(14-12-30)17-18-15-19(27)16-24(26(33)29-34)25(18)31(2)38(35,36)23-9-7-22(8-10-23)37-21-5-3-20(28)4-6-21/h3-10,15-16,34H,11-14,17H2,1-2H3,(H,29,33)/p+1/fC26H29BrClN4O5S/h29,32H/q+1

InChI_3D 1S/C26H28BrClN4O5S/c1-30-11-13-32(14-12-30)17-18-15-19(27)16-24(26(33)29-34)25(18)31(2)38(35,36)23-9-7-22(8-10-23)37-21-5-3-20(28)4-6-21/h3-10,15-16,34H,11-14,17H2,1-2H3,(H,29,33)/p+1

AuxInfo 1/1/N:24,25,7,8,3,4,1,2,5,6,20,21,22,23,10,9,26,12,18,17,15,14,16,11,13,19,38,37,29,27,30,28,31,34,32,33,35,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(35,36)/F:m/E:m/CRV:38.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOSClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;s11d12;s1d2;s3d4;s5d6;s7d8;s9d10;s11;;;s20;s21;;;s12;s20s21s24;s22s23s26;s19;s13s25;d19;;;s29;s14s15;s16s30d32d33;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;s34;s28;/rC:1.5424,8.4593,0;3.173,7.8667,0;4.7511,9.6818,0;4.449,11.3903,0;1.199,7.5146,0;2.8297,6.9219,0;5.7409,9.8568,0;5.4388,11.5653,0;-2.1963,5.1493,0;-1.8942,3.4408,0;-1.2064,5.3243,0;-.9043,3.6158,0;-.5655,4.5567,0;2.5276,8.6306,0;4.1101,10.4494,0;1.8409,6.7411,0;6.0898,10.7995,0;-2.5452,4.2066,0;-.8635,6.2637,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;1.801,4.0956,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-1.5055,7.0303,0;1.1578,4.8614,0;.1215,6.4364,0;.5595,6.1428,0;2.4392,5.4597,0;-1.1626,7.9697,0;3.1254,10.2753,0;1.4994,5.8012,0;7.0745,10.9736,0;-3.5299,4.0325,0;1.2214,8.8427,0;3.6653,7.9545,0;4.5796,9.2121,0;4.1269,11.7727,0;.7064,7.429,0;3.1524,6.54,0;6.0614,9.473,0;5.6082,12.0358,0;-2.5167,5.5331,0;-2.0636,2.9704,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.1838,4.4172,0;1.4181,3.7741,0;2.1225,3.7128,0;.1223,3.1731,0;-.6425,2.5289,0;-1.998,6.944,0;-1.4836,8.353,0;1.1895,1.895,0;

Duplicates CHEMBL101612_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101612_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101612_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101612_p7.sdf

Formula	C₂₆H₂₉BrClN₄O₅S
MW	624.96
InChIKey	LGVIBWRSRHZDQG-WLUIXSRXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.45
logP	6.148
PSA	112
MR	158.073
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.9321
PM7_Total_Energy_ev	-6462.96253
PM7_Electronic_Energy_ev	-65683.46144
PM7_Dipole_Debye	12.86032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.785
PM7_LUMO_Energy_ev	-4.192
PM7_COSMO_Area_square_ang	485.06
PM7_COSMO_Volue_cubic_ang	673.81
PM7_Electron_Affinity_ev	4.192
PM7_Ionization_Energy_ev	11.785
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-7.9885
PM7_Electronigativity_ev	7.9885
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	8.404600586066113
OPENEYE_Name	5-bromo-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methyl-amino]-3-[(4-methylpiperazin-1-ium-1-yl)methyl]benzenecarbohydroxamic acid
SMILES	c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)N(c3c(cc(cc3C[NH+]4CCN(CC4)C)Br)C(=O)NO)C
Canonical_SMILES	ONC(=O)c1cc(Br)cc(c1N(S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)Cl)C)C[NH+]1CCN(CC1)C
InChI	1/C26H28BrClN4O5S/c1-30-11-13-32(14-12-30)17-18-15-19(27)16-24(26(33)29-34)25(18)31(2)38(35,36)23-9-7-22(8-10-23)37-21-5-3-20(28)4-6-21/h3-10,15-16,34H,11-14,17H2,1-2H3,(H,29,33)/p+1/fC26H29BrClN4O5S/h29,32H/q+1
InChI_3D	1S/C26H28BrClN4O5S/c1-30-11-13-32(14-12-30)17-18-15-19(27)16-24(26(33)29-34)25(18)31(2)38(35,36)23-9-7-22(8-10-23)37-21-5-3-20(28)4-6-21/h3-10,15-16,34H,11-14,17H2,1-2H3,(H,29,33)/p+1
AuxInfo	1/1/N:24,25,7,8,3,4,1,2,5,6,20,21,22,23,10,9,26,12,18,17,15,14,16,11,13,19,38,37,29,27,30,28,31,34,32,33,35,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(35,36)/F:m/E:m/CRV:38.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOSClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;s11d12;s1d2;s3d4;s5d6;s7d8;s9d10;s11;;;s20;s21;;;s12;s20s21s24;s22s23s26;s19;s13s25;d19;;;s29;s14s15;s16s30d32d33;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;s34;s28;/rC:1.5424,8.4593,0;3.173,7.8667,0;4.7511,9.6818,0;4.449,11.3903,0;1.199,7.5146,0;2.8297,6.9219,0;5.7409,9.8568,0;5.4388,11.5653,0;-2.1963,5.1493,0;-1.8942,3.4408,0;-1.2064,5.3243,0;-.9043,3.6158,0;-.5655,4.5567,0;2.5276,8.6306,0;4.1101,10.4494,0;1.8409,6.7411,0;6.0898,10.7995,0;-2.5452,4.2066,0;-.8635,6.2637,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;1.801,4.0956,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-1.5055,7.0303,0;1.1578,4.8614,0;.1215,6.4364,0;.5595,6.1428,0;2.4392,5.4597,0;-1.1626,7.9697,0;3.1254,10.2753,0;1.4994,5.8012,0;7.0745,10.9736,0;-3.5299,4.0325,0;1.2214,8.8427,0;3.6653,7.9545,0;4.5796,9.2121,0;4.1269,11.7727,0;.7064,7.429,0;3.1524,6.54,0;6.0614,9.473,0;5.6082,12.0358,0;-2.5167,5.5331,0;-2.0636,2.9704,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.1838,4.4172,0;1.4181,3.7741,0;2.1225,3.7128,0;.1223,3.1731,0;-.6425,2.5289,0;-1.998,6.944,0;-1.4836,8.353,0;1.1895,1.895,0;
Duplicates	CHEMBL101612_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101612_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101612_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101612_p7.sdf