CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101864_p7 (2004)

Formula C₂₁H₂₈BrN₄O₅S

MW 528.44

InChIKey DPCXVXNEMYTZOE-CTLGECTMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

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 2.2

logP 3.7109

PSA 112

MR 133.039

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.29906

PM7_Total_Energy_ev -5568.77157

PM7_Electronic_Energy_ev -52236.67911

PM7_Dipole_Debye 17.78575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.833

PM7_LUMO_Energy_ev -4.154

PM7_COSMO_Area_square_ang 437.17

PM7_COSMO_Volue_cubic_ang 564.13

PM7_Electron_Affinity_ev 4.154

PM7_Ionization_Energy_ev 11.833

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -7.9935

PM7_Electronigativity_ev 7.9935

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 8.32088061596562

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

SMILES c1cc(ccc1OC)S(=O)(=O)N(c2c(cc(cc2C[NH+]3CCN(CC3)C)Br)C(=O)NO)C

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1c(cc(cc1C(=O)NO)Br)C[NH+]1CCN(CC1)C)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)/p+1/fC21H28BrN4O5S/h23,26H/q+1

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)/p+1

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:60cCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:1.5424,8.4593,0;3.173,7.8667,0;1.199,7.5146,0;2.8297,6.9219,0;-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;1.8409,6.7411,0;-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;3.8539,9.7446,0;-.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;2.8692,9.5704,0;1.4994,5.8012,0;-3.5299,4.0325,0;1.2214,8.8427,0;3.6653,7.9545,0;.7064,7.429,0;3.1524,6.54,0;-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;3.941,9.2522,0;3.7669,10.2369,0;4.3463,9.8316,0;.1223,3.1731,0;-.6425,2.5289,0;-1.998,6.944,0;-1.4836,8.353,0;1.1895,1.895,0;

Duplicates CHEMBL101864_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101864_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101864_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101864_p7.sdf

Formula	C₂₁H₂₈BrN₄O₅S
MW	528.44
InChIKey	DPCXVXNEMYTZOE-CTLGECTMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
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	2.2
logP	3.7109
PSA	112
MR	133.039
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.29906
PM7_Total_Energy_ev	-5568.77157
PM7_Electronic_Energy_ev	-52236.67911
PM7_Dipole_Debye	17.78575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.833
PM7_LUMO_Energy_ev	-4.154
PM7_COSMO_Area_square_ang	437.17
PM7_COSMO_Volue_cubic_ang	564.13
PM7_Electron_Affinity_ev	4.154
PM7_Ionization_Energy_ev	11.833
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-7.9935
PM7_Electronigativity_ev	7.9935
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	8.32088061596562
OPENEYE_Name	5-bromo-2-[(4-methoxyphenyl)sulfonyl-methyl-amino]-3-[(4-methylpiperazin-1-ium-1-yl)methyl]benzenecarbohydroxamic acid
SMILES	c1cc(ccc1OC)S(=O)(=O)N(c2c(cc(cc2C[NH+]3CCN(CC3)C)Br)C(=O)NO)C
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1c(cc(cc1C(=O)NO)Br)C[NH+]1CCN(CC1)C)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)/p+1/fC21H28BrN4O5S/h23,26H/q+1
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)/p+1
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:60cCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:1.5424,8.4593,0;3.173,7.8667,0;1.199,7.5146,0;2.8297,6.9219,0;-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;1.8409,6.7411,0;-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;3.8539,9.7446,0;-.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;2.8692,9.5704,0;1.4994,5.8012,0;-3.5299,4.0325,0;1.2214,8.8427,0;3.6653,7.9545,0;.7064,7.429,0;3.1524,6.54,0;-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;3.941,9.2522,0;3.7669,10.2369,0;4.3463,9.8316,0;.1223,3.1731,0;-.6425,2.5289,0;-1.998,6.944,0;-1.4836,8.353,0;1.1895,1.895,0;
Duplicates	CHEMBL101864_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101864_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101864_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101864_p7.sdf