CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199790_p0 (2542782)

Formula C₃₁H₃₁BrClN₅O₆S

MW 717.03

InChIKey QNUGUYIHIQRSSZ-CSKMVECVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.77

logP 5.9286

PSA 173.07

MR 178.403

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.03857

PM7_Total_Energy_ev -7595.13696

PM7_Electronic_Energy_ev -81504.70127

PM7_Dipole_Debye 5.32089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 559.34

PM7_COSMO_Volue_cubic_ang 782.72

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -5.3875

PM7_Electronigativity_ev 5.3875

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 3.5228979548488892

OPENEYE_Name (2~{R},3~{R})-2-amino-~{N}-[5-(7-bromo-6-chloro-4-oxo-quinazolin-3-yl)pentyl]-3-hydroxy-~{N}-[3-(1-oxoisoindolin-5-yl)phenyl]sulfonyl-butanamide

SMILES c1cc(cc(c1)S(=O)(=O)N(C(=O)C(C(C)O)N)CCCCCn2cnc3cc(c(cc3c2=O)Cl)Br)c4ccc5c(c4)CNC5=O

Canonical_SMILES C[C@H]([C@H](C(=O)N(S(=O)(=O)c1cccc(c1)c1ccc2c(c1)CNC2=O)CCCCCn1cnc2c(c1=O)cc(c(c2)Br)Cl)N)O

InChI 1/C31H31BrClN5O6S/c1-18(39)28(34)31(42)38(11-4-2-3-10-37-17-36-27-15-25(32)26(33)14-24(27)30(37)41)45(43,44)22-7-5-6-19(13-22)20-8-9-23-21(12-20)16-35-29(23)40/h5-9,12-15,17-18,28,39H,2-4,10-11,16,34H2,1H3,(H,35,40)/f/h35H

InChI_3D 1S/C31H31BrClN5O6S/c1-18(39)28(34)31(42)38(11-4-2-3-10-37-17-36-27-15-25(32)26(33)14-24(27)30(37)41)45(43,44)22-7-5-6-19(13-22)20-8-9-23-21(12-20)16-35-29(23)40/h5-9,12-15,17-18,28,39H,2-4,10-11,16,34H2,1H3,(H,35,40)/t18-,28-/m1/s1

AuxInfo 1/1/N:24,25,26,27,1,2,5,3,4,28,29,6,7,8,9,23,19,31,11,10,14,16,12,13,18,17,15,30,20,21,22,45,44,35,33,32,34,36,42,37,38,39,40,41,43/E:(43,44)/F:m/E:m/CRV:45.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;s3d6;s2d7s10;s4;d8;s6d12;d9s13;d5s7;s8;s9d17;;s12;s13;;s14;;;s25;s25;s26;s27;s22;s24s30;s15d19;s20s23;s19s21s28;s30;s22s29;d20;d21;d22;;;s31;s16s36d40d41;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s35;s35;s42;/rC:12.1468,-1.9932,0;12.144,-.9931,0;12.1542,1.0085,0;12.1559,2.0091,0;11.2763,-2.4957,0;10.4093,1.0111,0;10.4089,-.9931,0;.8679,-.4977,0;.8679,1.5135,0;11.281,.5095,0;11.2794,-.4905,0;11.294,2.5164,0;1.7371,0,0;10.4196,2.0167,0;1.7358,1.0056,0;10.4029,-1.9982,0;;0,1.0056,0;3.4735,1.0079,0;11.0891,3.5024,0;2.6038,-.4989,0;8.6707,-3.9981,0;9.6744,2.694,0;11.2686,-5.4983,0;6.0728,-1.4979,0;5.2068,-.9978,0;6.9388,-1.998,0;4.3408,-.4978,0;7.8047,-2.498,0;9.5366,-4.4981,0;10.4026,-4.9982,0;2.6012,1.5123,0;10.0879,3.6122,0;3.4748,.0023,0;9.0366,-5.3641,0;8.6707,-2.9981,0;11.7615,4.2426,0;2.6037,-1.4989,0;7.8046,-4.498,0;10.0367,-3.3642,0;9.0369,-1.6321,0;10.9027,-4.1322,0;9.5368,-2.4981,0;-.8653,-.5013,0;-.8675,1.5031,0;12.5802,-2.2426,0;12.577,-.7432,0;12.5865,.7572,0;12.5901,2.257,0;11.2777,-2.9957,0;9.9752,.763,0;9.9766,-.7418,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;9.3787,2.2908,0;9.2425,2.9459,0;11.0186,-5.9313,0;11.5187,-5.0653,0;11.7016,-5.7483,0;5.8227,-1.9309,0;6.3228,-1.0649,0;4.9567,-1.4308,0;5.4568,-.5648,0;7.1888,-1.565,0;6.6887,-2.4309,0;4.0908,-.9308,0;4.5908,-.0648,0;8.0548,-2.065,0;7.5547,-2.931,0;9.7867,-4.0652,0;10.1526,-5.4312,0;9.8398,4.0463,0;8.5366,-5.3641,0;9.2866,-5.7972,0;11.4027,-4.1323,0;

Duplicates CHEMBL5199790_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199790_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199790_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199790_p0.sdf

Formula	C₃₁H₃₁BrClN₅O₆S
MW	717.03
InChIKey	QNUGUYIHIQRSSZ-CSKMVECVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.77
logP	5.9286
PSA	173.07
MR	178.403
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.03857
PM7_Total_Energy_ev	-7595.13696
PM7_Electronic_Energy_ev	-81504.70127
PM7_Dipole_Debye	5.32089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	559.34
PM7_COSMO_Volue_cubic_ang	782.72
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-5.3875
PM7_Electronigativity_ev	5.3875
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	3.5228979548488892
OPENEYE_Name	(2~{R},3~{R})-2-amino-~{N}-[5-(7-bromo-6-chloro-4-oxo-quinazolin-3-yl)pentyl]-3-hydroxy-~{N}-[3-(1-oxoisoindolin-5-yl)phenyl]sulfonyl-butanamide
SMILES	c1cc(cc(c1)S(=O)(=O)N(C(=O)C(C(C)O)N)CCCCCn2cnc3cc(c(cc3c2=O)Cl)Br)c4ccc5c(c4)CNC5=O
Canonical_SMILES	C[C@H]([C@H](C(=O)N(S(=O)(=O)c1cccc(c1)c1ccc2c(c1)CNC2=O)CCCCCn1cnc2c(c1=O)cc(c(c2)Br)Cl)N)O
InChI	1/C31H31BrClN5O6S/c1-18(39)28(34)31(42)38(11-4-2-3-10-37-17-36-27-15-25(32)26(33)14-24(27)30(37)41)45(43,44)22-7-5-6-19(13-22)20-8-9-23-21(12-20)16-35-29(23)40/h5-9,12-15,17-18,28,39H,2-4,10-11,16,34H2,1H3,(H,35,40)/f/h35H
InChI_3D	1S/C31H31BrClN5O6S/c1-18(39)28(34)31(42)38(11-4-2-3-10-37-17-36-27-15-25(32)26(33)14-24(27)30(37)41)45(43,44)22-7-5-6-19(13-22)20-8-9-23-21(12-20)16-35-29(23)40/h5-9,12-15,17-18,28,39H,2-4,10-11,16,34H2,1H3,(H,35,40)/t18-,28-/m1/s1
AuxInfo	1/1/N:24,25,26,27,1,2,5,3,4,28,29,6,7,8,9,23,19,31,11,10,14,16,12,13,18,17,15,30,20,21,22,45,44,35,33,32,34,36,42,37,38,39,40,41,43/E:(43,44)/F:m/E:m/CRV:45.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;s3d6;s2d7s10;s4;d8;s6d12;d9s13;d5s7;s8;s9d17;;s12;s13;;s14;;;s25;s25;s26;s27;s22;s24s30;s15d19;s20s23;s19s21s28;s30;s22s29;d20;d21;d22;;;s31;s16s36d40d41;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s35;s35;s42;/rC:12.1468,-1.9932,0;12.144,-.9931,0;12.1542,1.0085,0;12.1559,2.0091,0;11.2763,-2.4957,0;10.4093,1.0111,0;10.4089,-.9931,0;.8679,-.4977,0;.8679,1.5135,0;11.281,.5095,0;11.2794,-.4905,0;11.294,2.5164,0;1.7371,0,0;10.4196,2.0167,0;1.7358,1.0056,0;10.4029,-1.9982,0;;0,1.0056,0;3.4735,1.0079,0;11.0891,3.5024,0;2.6038,-.4989,0;8.6707,-3.9981,0;9.6744,2.694,0;11.2686,-5.4983,0;6.0728,-1.4979,0;5.2068,-.9978,0;6.9388,-1.998,0;4.3408,-.4978,0;7.8047,-2.498,0;9.5366,-4.4981,0;10.4026,-4.9982,0;2.6012,1.5123,0;10.0879,3.6122,0;3.4748,.0023,0;9.0366,-5.3641,0;8.6707,-2.9981,0;11.7615,4.2426,0;2.6037,-1.4989,0;7.8046,-4.498,0;10.0367,-3.3642,0;9.0369,-1.6321,0;10.9027,-4.1322,0;9.5368,-2.4981,0;-.8653,-.5013,0;-.8675,1.5031,0;12.5802,-2.2426,0;12.577,-.7432,0;12.5865,.7572,0;12.5901,2.257,0;11.2777,-2.9957,0;9.9752,.763,0;9.9766,-.7418,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;9.3787,2.2908,0;9.2425,2.9459,0;11.0186,-5.9313,0;11.5187,-5.0653,0;11.7016,-5.7483,0;5.8227,-1.9309,0;6.3228,-1.0649,0;4.9567,-1.4308,0;5.4568,-.5648,0;7.1888,-1.565,0;6.6887,-2.4309,0;4.0908,-.9308,0;4.5908,-.0648,0;8.0548,-2.065,0;7.5547,-2.931,0;9.7867,-4.0652,0;10.1526,-5.4312,0;9.8398,4.0463,0;8.5366,-5.3641,0;9.2866,-5.7972,0;11.4027,-4.1323,0;
Duplicates	CHEMBL5199790_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199790_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199790_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199790_p0.sdf