CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101210_p7 (1291)

Formula C₂₅H₃₄BrN₄O₇S

MW 614.53

InChIKey FMQWWPFJFLUCHZ-CAXWGUPKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.17

logP 5.0162

PSA 138.3

MR 153.979

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.55239

PM7_Total_Energy_ev -6732.92865

PM7_Electronic_Energy_ev -66635.72688

PM7_Dipole_Debye 9.11594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.652

PM7_LUMO_Energy_ev -4.037

PM7_COSMO_Area_square_ang 531.12

PM7_COSMO_Volue_cubic_ang 662.25

PM7_Electron_Affinity_ev 4.037

PM7_Ionization_Energy_ev 11.652

PM7_Energy_Gap_ev 7.615

PM7_Global_Hardness_ev 3.8075

PM7_Global_Softness_ev 0.262639527248851

PM7_Chemical_Potential_ev -7.8445

PM7_Electronigativity_ev 7.8445

PM7_Back_Donation_Energy_ev -0.951875

PM7_Electrophilicity_ev 8.08091664478004

OPENEYE_Name ~{tert}-butyl 4-[[5-bromo-3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-methyl-amino]phenyl]methyl]piperazin-4-ium-1-carboxylate

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

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

InChI 1/C25H33BrN4O7S/c1-25(2,3)37-24(32)30-12-10-29(11-13-30)16-17-14-18(26)15-21(23(31)27-33)22(17)28(4)38(34,35)20-8-6-19(36-5)7-9-20/h6-9,14-15,33H,10-13,16H2,1-5H3,(H,27,31)/p+1/fC25H34BrN4O7S/h27,29H/q+1

InChI_3D 1S/C25H33BrN4O7S/c1-25(2,3)37-24(32)30-12-10-29(11-13-30)16-17-14-18(26)15-21(23(31)27-33)22(17)28(4)38(34,35)20-8-6-19(36-5)7-9-20/h6-9,14-15,33H,10-13,16H2,1-5H3,(H,27,31)/p+1

AuxInfo 1/1/N:19,20,21,22,23,1,2,3,4,17,18,15,16,6,5,24,8,12,10,11,7,9,13,14,25,38,28,29,27,26,30,31,34,32,33,35,36,37/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(34,35)/F:m/E:m/CRV:38.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s7d8;s1d2;s3d4;s5d6;s7;;;;s15;s16;;;;;;s8;s19s20s21;s14s15s16;s17s18s24;s13;s9s22;d13;d14;;;s28;s10s23;s14s25;s11s29d32d33;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s34;s27;/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;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.7334,-2.9976,0;2.7334,-2.9976,0;1.801,4.0956,0;3.8539,9.7446,0;-.2601,2.851,0;1.7334,-2.9976,0;.8674,-.4976,0;.8674,1.5126,0;-1.5055,7.0303,0;1.1578,4.8614,0;.1215,6.4364,0;.0014,-1.9976,0;.5595,6.1428,0;2.4392,5.4597,0;-1.1626,7.9697,0;2.8692,9.5704,0;1.7334,-1.9976,0;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;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.7334,-3.4976,0;.7334,-2.4976,0;.2334,-2.9976,0;2.7334,-2.4976,0;2.7334,-3.4976,0;3.2334,-2.9976,0;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 CHEMBL101210_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101210_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101210_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101210_p7.sdf

Formula	C₂₅H₃₄BrN₄O₇S
MW	614.53
InChIKey	FMQWWPFJFLUCHZ-CAXWGUPKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.17
logP	5.0162
PSA	138.3
MR	153.979
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.55239
PM7_Total_Energy_ev	-6732.92865
PM7_Electronic_Energy_ev	-66635.72688
PM7_Dipole_Debye	9.11594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.652
PM7_LUMO_Energy_ev	-4.037
PM7_COSMO_Area_square_ang	531.12
PM7_COSMO_Volue_cubic_ang	662.25
PM7_Electron_Affinity_ev	4.037
PM7_Ionization_Energy_ev	11.652
PM7_Energy_Gap_ev	7.615
PM7_Global_Hardness_ev	3.8075
PM7_Global_Softness_ev	0.262639527248851
PM7_Chemical_Potential_ev	-7.8445
PM7_Electronigativity_ev	7.8445
PM7_Back_Donation_Energy_ev	-0.951875
PM7_Electrophilicity_ev	8.08091664478004
OPENEYE_Name	~{tert}-butyl 4-[[5-bromo-3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-methyl-amino]phenyl]methyl]piperazin-4-ium-1-carboxylate
SMILES	c1cc(ccc1OC)S(=O)(=O)N(c2c(cc(cc2C[NH+]3CCN(CC3)C(=O)OC(C)(C)C)Br)C(=O)NO)C
Canonical_SMILES	ONC(=O)c1cc(Br)cc(c1N(S(=O)(=O)c1ccc(cc1)OC)C)C[NH+]1CCN(CC1)C(=O)OC(C)(C)C
InChI	1/C25H33BrN4O7S/c1-25(2,3)37-24(32)30-12-10-29(11-13-30)16-17-14-18(26)15-21(23(31)27-33)22(17)28(4)38(34,35)20-8-6-19(36-5)7-9-20/h6-9,14-15,33H,10-13,16H2,1-5H3,(H,27,31)/p+1/fC25H34BrN4O7S/h27,29H/q+1
InChI_3D	1S/C25H33BrN4O7S/c1-25(2,3)37-24(32)30-12-10-29(11-13-30)16-17-14-18(26)15-21(23(31)27-33)22(17)28(4)38(34,35)20-8-6-19(36-5)7-9-20/h6-9,14-15,33H,10-13,16H2,1-5H3,(H,27,31)/p+1
AuxInfo	1/1/N:19,20,21,22,23,1,2,3,4,17,18,15,16,6,5,24,8,12,10,11,7,9,13,14,25,38,28,29,27,26,30,31,34,32,33,35,36,37/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(34,35)/F:m/E:m/CRV:38.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s7d8;s1d2;s3d4;s5d6;s7;;;;s15;s16;;;;;;s8;s19s20s21;s14s15s16;s17s18s24;s13;s9s22;d13;d14;;;s28;s10s23;s14s25;s11s29d32d33;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s34;s27;/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;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.7334,-2.9976,0;2.7334,-2.9976,0;1.801,4.0956,0;3.8539,9.7446,0;-.2601,2.851,0;1.7334,-2.9976,0;.8674,-.4976,0;.8674,1.5126,0;-1.5055,7.0303,0;1.1578,4.8614,0;.1215,6.4364,0;.0014,-1.9976,0;.5595,6.1428,0;2.4392,5.4597,0;-1.1626,7.9697,0;2.8692,9.5704,0;1.7334,-1.9976,0;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;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.7334,-3.4976,0;.7334,-2.4976,0;.2334,-2.9976,0;2.7334,-2.4976,0;2.7334,-3.4976,0;3.2334,-2.9976,0;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	CHEMBL101210_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101210_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101210_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101210_p7.sdf