CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101210_p0 (1290)

Formula C₂₅H₃₃BrN₄O₇S

MW 613.52

InChIKey FMQWWPFJFLUCHZ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.17

logP 4.802

PSA 137.1

MR 153.017

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.73777

PM7_Total_Energy_ev -6725.57701

PM7_Electronic_Energy_ev -66861.95032

PM7_Dipole_Debye 7.66594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 523.07

PM7_COSMO_Volue_cubic_ang 664.29

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 8.258

PM7_Global_Hardness_ev 4.129

PM7_Global_Softness_ev 0.2421893921046258

PM7_Chemical_Potential_ev -5.059

PM7_Electronigativity_ev 5.059

PM7_Back_Donation_Energy_ev -1.03225

PM7_Electrophilicity_ev 3.0992348026156455

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

SMILES c1cc(ccc1OC)S(=O)(=O)N(c2c(cc(cc2CN3CCN(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)CN1CCN(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)/f/h27H

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)

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:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.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;-1.5107,2.1367,0;-6.7203,5.1343,0;.8674,2.5126,0;1.7334,-2.9976,0;.8674,-.4976,0;.8674,1.5126,0;-.8727,6.5114,0;-1.5122,3.1367,0;-1.7343,5.0089,0;.0014,-1.9976,0;-1.8802,4.5022,0;-2.8777,2.7687,0;-1.7401,7.0089,0;-5.855,5.6356,0;1.7334,-1.9976,0;-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;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;-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 CHEMBL101210_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101210_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101210_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101210_p0.sdf

Formula	C₂₅H₃₃BrN₄O₇S
MW	613.52
InChIKey	FMQWWPFJFLUCHZ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.17
logP	4.802
PSA	137.1
MR	153.017
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.73777
PM7_Total_Energy_ev	-6725.57701
PM7_Electronic_Energy_ev	-66861.95032
PM7_Dipole_Debye	7.66594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	523.07
PM7_COSMO_Volue_cubic_ang	664.29
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	8.258
PM7_Global_Hardness_ev	4.129
PM7_Global_Softness_ev	0.2421893921046258
PM7_Chemical_Potential_ev	-5.059
PM7_Electronigativity_ev	5.059
PM7_Back_Donation_Energy_ev	-1.03225
PM7_Electrophilicity_ev	3.0992348026156455
OPENEYE_Name	~{tert}-butyl 4-[[5-bromo-3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-methyl-amino]phenyl]methyl]piperazine-1-carboxylate
SMILES	c1cc(ccc1OC)S(=O)(=O)N(c2c(cc(cc2CN3CCN(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)CN1CCN(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)/f/h27H
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)
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:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.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;-1.5107,2.1367,0;-6.7203,5.1343,0;.8674,2.5126,0;1.7334,-2.9976,0;.8674,-.4976,0;.8674,1.5126,0;-.8727,6.5114,0;-1.5122,3.1367,0;-1.7343,5.0089,0;.0014,-1.9976,0;-1.8802,4.5022,0;-2.8777,2.7687,0;-1.7401,7.0089,0;-5.855,5.6356,0;1.7334,-1.9976,0;-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;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;-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	CHEMBL101210_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101210_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101210_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101210_p0.sdf