CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187998_p0 (2529938)

Formula C₃₀H₃₉N₇O₄

MW 561.68

InChIKey ZXPCBIFWQMMSJO-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.62

logP 5.4942

PSA 126.66

MR 159.246

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.84635

PM7_Total_Energy_ev -6692.25485

PM7_Electronic_Energy_ev -70357.86214

PM7_Dipole_Debye 5.28659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.203

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 564.09

PM7_COSMO_Volue_cubic_ang 711.4

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 8.203

PM7_Energy_Gap_ev 7.044

PM7_Global_Hardness_ev 3.522

PM7_Global_Softness_ev 0.2839295854628052

PM7_Chemical_Potential_ev -4.681

PM7_Electronigativity_ev 4.681

PM7_Back_Donation_Energy_ev -0.8805

PM7_Electrophilicity_ev 3.110698608745031

OPENEYE_Name 6-[4-[7-[~{N}-[2-(isopropylamino)ethyl]-3,5-dimethoxy-anilino]quinoxalin-2-yl]pyrazol-1-yl]hexanehydroxamic acid

SMILES c1cc(cc2c1ncc(n2)c3cnn(c3)CCCCCC(=O)NO)N(c4cc(cc(c4)OC)OC)CCNC(C)C

Canonical_SMILES ONC(=O)CCCCCn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CCNC(C)C

InChI 1/C30H39N7O4/c1-21(2)31-11-13-37(24-14-25(40-3)17-26(15-24)41-4)23-9-10-27-28(16-23)34-29(19-32-27)22-18-33-36(20-22)12-7-5-6-8-30(38)35-39/h9-10,14-21,31,39H,5-8,11-13H2,1-4H3,(H,35,38)/f/h35H

InChI_3D 1S/C30H39N7O4/c1-21(2)31-11-13-37(24-14-25(40-3)17-26(15-24)41-4)23-9-10-27-28(16-23)34-29(19-32-27)22-18-33-36(20-22)12-7-5-6-8-30(38)35-39/h9-10,14-21,31,39H,5-8,11-13H2,1-4H3,(H,35,38)

AuxInfo 1/1/N:19,20,21,22,25,24,26,23,2,1,28,27,29,4,5,3,6,7,8,9,30,10,13,14,15,16,11,12,17,18,36,31,32,33,35,34,37,38,39,40,41/E:(1,2)(3,4)(14,15)(25,26)(40,41)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;;s18;s23;s24;s25;s26;;s28;s19s20;s8d11;d7;d12s17;s9s27s32;s18;s28s30;s13s14s29;d18;s35;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s36;s39;/rC:.8679,.5078,0;;.8679,-1.5035,0;-1.7274,-3.7594,0;.0077,-3.7596,0;-.8599,-5.2621,0;5.2548,-1.0982,0;3.4735,.0022,0;4.4466,-2.4995,0;4.3408,-1.5036,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-.8628,-3.2569,0;-1.7304,-4.7595,0;.0136,-4.7647,0;3.4748,-1.0035,0;7.8654,-8.1907,0;-4.8321,.3535,0;-3.8296,-1.3772,0;-3.4624,-4.7569,0;1.7456,-4.7647,0;7.4588,-7.2771,0;7.0523,-6.3634,0;6.6457,-5.4498,0;6.2392,-4.5362,0;5.8326,-3.6226,0;-2.5988,-.5094,0;-1.732,-1.0082,0;-4.3308,-.5119,0;2.6012,.5067,0;5.9277,-1.8385,0;2.6038,-1.5046,0;5.4261,-2.7089,0;8.8599,-8.2954,0;-3.4655,-.0106,0;-.8653,-1.5069,0;7.2774,-8.9996,0;9.2664,-9.2091,0;-2.5971,-5.2582,0;.8796,-5.2647,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.1604,-3.5094,0;.44,-3.5083,0;-.8614,-5.7621,0;5.358,-.609,0;3.9064,.2523,0;4.0751,-2.8341,0;-5.2647,.1028,0;-4.3994,.6041,0;-5.0827,.7861,0;-3.3969,-1.1266,0;-4.2623,-1.6278,0;-3.579,-1.8098,0;-3.2118,-4.3242,0;-3.7131,-5.1895,0;-3.8951,-4.5062,0;1.4956,-4.3317,0;1.9956,-5.1978,0;2.1787,-4.5147,0;7.002,-7.4803,0;7.9156,-7.0738,0;6.5954,-6.5667,0;7.5091,-6.1602,0;6.1889,-5.6531,0;7.1025,-5.2465,0;5.7824,-4.7395,0;6.696,-4.3329,0;5.3758,-3.8258,0;6.2894,-3.4193,0;-2.8482,-.9428,0;-2.3494,-.076,0;-1.4827,-.5748,0;-1.9814,-1.4415,0;-4.7635,-.7625,0;9.1538,-7.891,0;-3.4662,.4894,0;9.7637,-9.2614,0;

Duplicates CHEMBL5187998_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187998_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187998_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187998_p0.sdf

Formula	C₃₀H₃₉N₇O₄
MW	561.68
InChIKey	ZXPCBIFWQMMSJO-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.62
logP	5.4942
PSA	126.66
MR	159.246
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.84635
PM7_Total_Energy_ev	-6692.25485
PM7_Electronic_Energy_ev	-70357.86214
PM7_Dipole_Debye	5.28659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.203
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	564.09
PM7_COSMO_Volue_cubic_ang	711.4
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	8.203
PM7_Energy_Gap_ev	7.044
PM7_Global_Hardness_ev	3.522
PM7_Global_Softness_ev	0.2839295854628052
PM7_Chemical_Potential_ev	-4.681
PM7_Electronigativity_ev	4.681
PM7_Back_Donation_Energy_ev	-0.8805
PM7_Electrophilicity_ev	3.110698608745031
OPENEYE_Name	6-[4-[7-[~{N}-[2-(isopropylamino)ethyl]-3,5-dimethoxy-anilino]quinoxalin-2-yl]pyrazol-1-yl]hexanehydroxamic acid
SMILES	c1cc(cc2c1ncc(n2)c3cnn(c3)CCCCCC(=O)NO)N(c4cc(cc(c4)OC)OC)CCNC(C)C
Canonical_SMILES	ONC(=O)CCCCCn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CCNC(C)C
InChI	1/C30H39N7O4/c1-21(2)31-11-13-37(24-14-25(40-3)17-26(15-24)41-4)23-9-10-27-28(16-23)34-29(19-32-27)22-18-33-36(20-22)12-7-5-6-8-30(38)35-39/h9-10,14-21,31,39H,5-8,11-13H2,1-4H3,(H,35,38)/f/h35H
InChI_3D	1S/C30H39N7O4/c1-21(2)31-11-13-37(24-14-25(40-3)17-26(15-24)41-4)23-9-10-27-28(16-23)34-29(19-32-27)22-18-33-36(20-22)12-7-5-6-8-30(38)35-39/h9-10,14-21,31,39H,5-8,11-13H2,1-4H3,(H,35,38)
AuxInfo	1/1/N:19,20,21,22,25,24,26,23,2,1,28,27,29,4,5,3,6,7,8,9,30,10,13,14,15,16,11,12,17,18,36,31,32,33,35,34,37,38,39,40,41/E:(1,2)(3,4)(14,15)(25,26)(40,41)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;;s18;s23;s24;s25;s26;;s28;s19s20;s8d11;d7;d12s17;s9s27s32;s18;s28s30;s13s14s29;d18;s35;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s36;s39;/rC:.8679,.5078,0;;.8679,-1.5035,0;-1.7274,-3.7594,0;.0077,-3.7596,0;-.8599,-5.2621,0;5.2548,-1.0982,0;3.4735,.0022,0;4.4466,-2.4995,0;4.3408,-1.5036,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-.8628,-3.2569,0;-1.7304,-4.7595,0;.0136,-4.7647,0;3.4748,-1.0035,0;7.8654,-8.1907,0;-4.8321,.3535,0;-3.8296,-1.3772,0;-3.4624,-4.7569,0;1.7456,-4.7647,0;7.4588,-7.2771,0;7.0523,-6.3634,0;6.6457,-5.4498,0;6.2392,-4.5362,0;5.8326,-3.6226,0;-2.5988,-.5094,0;-1.732,-1.0082,0;-4.3308,-.5119,0;2.6012,.5067,0;5.9277,-1.8385,0;2.6038,-1.5046,0;5.4261,-2.7089,0;8.8599,-8.2954,0;-3.4655,-.0106,0;-.8653,-1.5069,0;7.2774,-8.9996,0;9.2664,-9.2091,0;-2.5971,-5.2582,0;.8796,-5.2647,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.1604,-3.5094,0;.44,-3.5083,0;-.8614,-5.7621,0;5.358,-.609,0;3.9064,.2523,0;4.0751,-2.8341,0;-5.2647,.1028,0;-4.3994,.6041,0;-5.0827,.7861,0;-3.3969,-1.1266,0;-4.2623,-1.6278,0;-3.579,-1.8098,0;-3.2118,-4.3242,0;-3.7131,-5.1895,0;-3.8951,-4.5062,0;1.4956,-4.3317,0;1.9956,-5.1978,0;2.1787,-4.5147,0;7.002,-7.4803,0;7.9156,-7.0738,0;6.5954,-6.5667,0;7.5091,-6.1602,0;6.1889,-5.6531,0;7.1025,-5.2465,0;5.7824,-4.7395,0;6.696,-4.3329,0;5.3758,-3.8258,0;6.2894,-3.4193,0;-2.8482,-.9428,0;-2.3494,-.076,0;-1.4827,-.5748,0;-1.9814,-1.4415,0;-4.7635,-.7625,0;9.1538,-7.891,0;-3.4662,.4894,0;9.7637,-9.2614,0;
Duplicates	CHEMBL5187998_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187998_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187998_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187998_p0.sdf