CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101612_p0 (1716)

Formula C₂₆H₂₈BrClN₄O₅S

MW 623.95

InChIKey LGVIBWRSRHZDQG-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.45

logP 5.9338

PSA 110.8

MR 157.111

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.11621

PM7_Total_Energy_ev -6455.76163

PM7_Electronic_Energy_ev -64957.26209

PM7_Dipole_Debye 6.45455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 488.81

PM7_COSMO_Volue_cubic_ang 663.49

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 3.043403087478559

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

SMILES c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)N(c3c(cc(cc3CN4CCN(CC4)C)Br)C(=O)NO)C

Canonical_SMILES ONC(=O)c1cc(Br)cc(c1N(S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)Cl)C)CN1CCN(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)/f/h29H

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)

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:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.8591,5.6406,0;6.7245,4.1368,0;9.1008,4.5084,0;9.9705,6.0096,0;4.9879,5.1393,0;5.8532,3.6355,0;9.9706,4.0045,0;10.8403,5.5058,0;.8673,5.5178,0;-.0024,4.0165,0;1.7371,5.0139,0;.8674,3.5126,0;1.7327,4.0139,0;6.723,5.1368,0;9.1051,5.5084,0;4.9805,4.1342,0;10.8447,4.5007,0;-.0069,5.0216,0;2.6046,5.5114,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;3.2455,2.1367,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.6075,6.5114,0;3.247,3.1367,0;3.4691,5.0089,0;3.615,4.5022,0;4.6125,2.7687,0;3.4749,7.0089,0;8.2398,6.0096,0;4.1137,3.6354,0;11.71,3.9994,0;-.8722,5.5229,0;5.8606,6.1406,0;7.1575,3.8868,0;8.667,4.2596,0;9.9705,6.5096,0;4.556,5.3912,0;5.854,3.1355,0;9.9684,3.5045,0;11.2729,5.7564,0;.8695,6.0178,0;-.435,3.7658,0;-.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;2.7455,2.1374,0;3.7455,2.1359,0;3.2448,1.6367,0;1.3674,2.5126,0;.3674,2.5126,0;2.1752,6.7626,0;3.4764,7.5089,0;

Duplicates CHEMBL101612_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101612_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101612_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101612_p0.sdf

Formula	C₂₆H₂₈BrClN₄O₅S
MW	623.95
InChIKey	LGVIBWRSRHZDQG-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.45
logP	5.9338
PSA	110.8
MR	157.111
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.11621
PM7_Total_Energy_ev	-6455.76163
PM7_Electronic_Energy_ev	-64957.26209
PM7_Dipole_Debye	6.45455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	488.81
PM7_COSMO_Volue_cubic_ang	663.49
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	3.043403087478559
OPENEYE_Name	5-bromo-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methyl-amino]-3-[(4-methylpiperazin-1-yl)methyl]benzenecarbohydroxamic acid
SMILES	c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)N(c3c(cc(cc3CN4CCN(CC4)C)Br)C(=O)NO)C
Canonical_SMILES	ONC(=O)c1cc(Br)cc(c1N(S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)Cl)C)CN1CCN(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)/f/h29H
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)
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:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.8591,5.6406,0;6.7245,4.1368,0;9.1008,4.5084,0;9.9705,6.0096,0;4.9879,5.1393,0;5.8532,3.6355,0;9.9706,4.0045,0;10.8403,5.5058,0;.8673,5.5178,0;-.0024,4.0165,0;1.7371,5.0139,0;.8674,3.5126,0;1.7327,4.0139,0;6.723,5.1368,0;9.1051,5.5084,0;4.9805,4.1342,0;10.8447,4.5007,0;-.0069,5.0216,0;2.6046,5.5114,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;3.2455,2.1367,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.6075,6.5114,0;3.247,3.1367,0;3.4691,5.0089,0;3.615,4.5022,0;4.6125,2.7687,0;3.4749,7.0089,0;8.2398,6.0096,0;4.1137,3.6354,0;11.71,3.9994,0;-.8722,5.5229,0;5.8606,6.1406,0;7.1575,3.8868,0;8.667,4.2596,0;9.9705,6.5096,0;4.556,5.3912,0;5.854,3.1355,0;9.9684,3.5045,0;11.2729,5.7564,0;.8695,6.0178,0;-.435,3.7658,0;-.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;2.7455,2.1374,0;3.7455,2.1359,0;3.2448,1.6367,0;1.3674,2.5126,0;.3674,2.5126,0;2.1752,6.7626,0;3.4764,7.5089,0;
Duplicates	CHEMBL101612_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101612_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101612_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101612_p0.sdf