CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101864_p0 (2003)

Formula C₂₁H₂₇BrN₄O₅S

MW 527.43

InChIKey DPCXVXNEMYTZOE-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

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 2.2

logP 3.4967

PSA 110.8

MR 132.077

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.47571

PM7_Total_Energy_ev -5561.51707

PM7_Electronic_Energy_ev -51630.61331

PM7_Dipole_Debye 8.25234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 438.99

PM7_COSMO_Volue_cubic_ang 562.2

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 2.9656949047736827

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

SMILES c1cc(ccc1OC)S(=O)(=O)N(c2c(cc(cc2CN3CCN(CC3)C)Br)C(=O)NO)C

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1c(CN2CCN(CC2)C)cc(cc1C(=O)NO)Br)C

InChI 1/C21H27BrN4O5S/c1-24-8-10-26(11-9-24)14-15-12-16(22)13-19(21(27)23-28)20(15)25(2)32(29,30)18-6-4-17(31-3)5-7-18/h4-7,12-13,28H,8-11,14H2,1-3H3,(H,23,27)/f/h23H

InChI_3D 1S/C21H27BrN4O5S/c1-24-8-10-26(11-9-24)14-15-12-16(22)13-19(21(27)23-28)20(15)25(2)32(29,30)18-6-4-17(31-3)5-7-18/h4-7,12-13,28H,8-11,14H2,1-3H3,(H,23,27)

AuxInfo 1/1/N:18,19,20,1,2,3,4,14,15,16,17,6,5,21,8,12,10,11,7,9,13,32,24,22,25,23,26,29,27,28,30,31/E:(4,5)(6,7)(8,9)(10,11)(29,30)/F:m/E:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s7d8;s1d2;s3d4;s5d6;s7;;;s14;s15;;;;s8;s14s15s18;s16s17s21;s13;s9s19;d13;;;s24;s10s20;s11s25d27d28;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s29;/rC:-4.1243,5.6406,0;-4.9897,4.1368,0;-3.2531,5.1393,0;-4.1184,3.6355,0;.8675,5.5178,0;1.7372,4.0165,0;-.0023,5.0139,0;.8674,3.5126,0;.0021,4.0139,0;-4.9882,5.1368,0;-3.2457,4.1342,0;1.7417,5.0216,0;-.8698,5.5114,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-1.5107,2.1367,0;-6.7203,5.1343,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.8727,6.5114,0;-1.5122,3.1367,0;-1.7343,5.0089,0;-1.8802,4.5022,0;-2.8777,2.7687,0;-1.7401,7.0089,0;-5.855,5.6356,0;-2.3789,3.6354,0;2.607,5.5229,0;-4.1258,6.1406,0;-5.4227,3.8868,0;-2.8212,5.3912,0;-4.1192,3.1355,0;.8653,6.0178,0;2.1698,3.7658,0;-.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;-1.0107,2.1374,0;-1.51,1.6367,0;-2.0107,2.136,0;-6.4696,4.7017,0;-6.9709,5.567,0;-7.1529,4.8837,0;1.3674,2.5126,0;.3674,2.5126,0;-.4404,6.7626,0;-1.7416,7.5089,0;

Duplicates CHEMBL101864_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101864_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101864_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101864_p0.sdf

Formula	C₂₁H₂₇BrN₄O₅S
MW	527.43
InChIKey	DPCXVXNEMYTZOE-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
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	2.2
logP	3.4967
PSA	110.8
MR	132.077
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.47571
PM7_Total_Energy_ev	-5561.51707
PM7_Electronic_Energy_ev	-51630.61331
PM7_Dipole_Debye	8.25234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	438.99
PM7_COSMO_Volue_cubic_ang	562.2
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	2.9656949047736827
OPENEYE_Name	5-bromo-2-[(4-methoxyphenyl)sulfonyl-methyl-amino]-3-[(4-methylpiperazin-1-yl)methyl]benzenecarbohydroxamic acid
SMILES	c1cc(ccc1OC)S(=O)(=O)N(c2c(cc(cc2CN3CCN(CC3)C)Br)C(=O)NO)C
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1c(CN2CCN(CC2)C)cc(cc1C(=O)NO)Br)C
InChI	1/C21H27BrN4O5S/c1-24-8-10-26(11-9-24)14-15-12-16(22)13-19(21(27)23-28)20(15)25(2)32(29,30)18-6-4-17(31-3)5-7-18/h4-7,12-13,28H,8-11,14H2,1-3H3,(H,23,27)/f/h23H
InChI_3D	1S/C21H27BrN4O5S/c1-24-8-10-26(11-9-24)14-15-12-16(22)13-19(21(27)23-28)20(15)25(2)32(29,30)18-6-4-17(31-3)5-7-18/h4-7,12-13,28H,8-11,14H2,1-3H3,(H,23,27)
AuxInfo	1/1/N:18,19,20,1,2,3,4,14,15,16,17,6,5,21,8,12,10,11,7,9,13,32,24,22,25,23,26,29,27,28,30,31/E:(4,5)(6,7)(8,9)(10,11)(29,30)/F:m/E:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s7d8;s1d2;s3d4;s5d6;s7;;;s14;s15;;;;s8;s14s15s18;s16s17s21;s13;s9s19;d13;;;s24;s10s20;s11s25d27d28;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s29;/rC:-4.1243,5.6406,0;-4.9897,4.1368,0;-3.2531,5.1393,0;-4.1184,3.6355,0;.8675,5.5178,0;1.7372,4.0165,0;-.0023,5.0139,0;.8674,3.5126,0;.0021,4.0139,0;-4.9882,5.1368,0;-3.2457,4.1342,0;1.7417,5.0216,0;-.8698,5.5114,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-1.5107,2.1367,0;-6.7203,5.1343,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.8727,6.5114,0;-1.5122,3.1367,0;-1.7343,5.0089,0;-1.8802,4.5022,0;-2.8777,2.7687,0;-1.7401,7.0089,0;-5.855,5.6356,0;-2.3789,3.6354,0;2.607,5.5229,0;-4.1258,6.1406,0;-5.4227,3.8868,0;-2.8212,5.3912,0;-4.1192,3.1355,0;.8653,6.0178,0;2.1698,3.7658,0;-.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;-1.0107,2.1374,0;-1.51,1.6367,0;-2.0107,2.136,0;-6.4696,4.7017,0;-6.9709,5.567,0;-7.1529,4.8837,0;1.3674,2.5126,0;.3674,2.5126,0;-.4404,6.7626,0;-1.7416,7.5089,0;
Duplicates	CHEMBL101864_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101864_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101864_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101864_p0.sdf