CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186714_p0 (2528586)

Formula C₃₂H₃₅N₇O₄

MW 581.67

InChIKey RYFBDPCQCPPYCV-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 14

Unbranched_Chain 3

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 3.91

logP 5.5957

PSA 126.66

MR 164.885

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.37662

PM7_Total_Energy_ev -6883.14079

PM7_Electronic_Energy_ev -69720.83638

PM7_Dipole_Debye 4.88391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.236

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 602.58

PM7_COSMO_Volue_cubic_ang 711.5

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 8.236

PM7_Energy_Gap_ev 7.048

PM7_Global_Hardness_ev 3.524

PM7_Global_Softness_ev 0.28376844494892167

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -0.881

PM7_Electrophilicity_ev 3.1502474460839953

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

SMILES c1cc(cc(c1)Cn2cc(cn2)c3cnc4ccc(cc4n3)N(c5cc(cc(c5)OC)OC)CCNC(C)C)C(=O)NO

Canonical_SMILES ONC(=O)c1cccc(c1)Cn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CCNC(C)C

InChI 1/C32H35N7O4/c1-21(2)33-10-11-39(26-13-27(42-3)16-28(14-26)43-4)25-8-9-29-30(15-25)36-31(18-34-29)24-17-35-38(20-24)19-22-6-5-7-23(12-22)32(40)37-41/h5-9,12-18,20-21,33,41H,10-11,19H2,1-4H3,(H,37,40)/f/h37H

InChI_3D 1S/C32H35N7O4/c1-21(2)33-10-11-39(26-13-27(42-3)16-28(14-26)43-4)25-8-9-29-30(15-25)36-31(18-34-29)24-17-35-38(20-24)19-22-6-5-7-23(12-22)32(40)37-41/h5-9,12-18,20-21,33,41H,10-11,19H2,1-4H3,(H,37,40)

AuxInfo 1/1/N:25,26,27,28,1,3,2,5,4,30,31,6,8,9,7,10,11,12,29,13,32,16,15,14,19,20,21,22,17,18,23,24,38,33,34,35,37,36,39,40,41,42,43/E:(1,2)(3,4)(13,14)(27,28)(42,43)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;;;;s11d13;s2d6;d3s6;s4;s7s17;s5d7;d8s9;s8d10;d9s10;d12s14;s15;;;;;s16;;s30;s25s26;s12d17;d11;d18s23;s13s29s34;s24;s30s32;s19s20s31;d24;s37;s21s27;s22s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s37;s38;s41;/rC:6.0617,-6.2711,0;7.0565,-6.3729,0;5.653,-5.3527,0;.8679,.5078,0;;7.2381,-4.6473,0;.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;7.6468,-5.5657,0;6.2392,-4.5362,0;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;8.6412,-5.6719,0;-4.8321,.3535,0;-3.8296,-1.3772,0;-3.4624,-4.7569,0;1.7456,-4.7647,0;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;9.2303,-4.8639,0;-3.4655,-.0106,0;-.8653,-1.5069,0;9.0464,-6.5861,0;10.2246,-4.97,0;-2.5971,-5.2582,0;.8796,-5.2647,0;5.7683,-6.676,0;7.2598,-6.8298,0;5.1556,-5.3018,0;.8679,1.0078,0;-.4337,.2487,0;7.5333,-4.2438,0;.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;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;9.0277,-4.4068,0;-3.4662,.4894,0;10.5192,-4.566,0;

Duplicates CHEMBL5186714_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186714_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186714_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186714_p0.sdf

Formula	C₃₂H₃₅N₇O₄
MW	581.67
InChIKey	RYFBDPCQCPPYCV-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	14
Unbranched_Chain	3
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	3.91
logP	5.5957
PSA	126.66
MR	164.885
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.37662
PM7_Total_Energy_ev	-6883.14079
PM7_Electronic_Energy_ev	-69720.83638
PM7_Dipole_Debye	4.88391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.236
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	602.58
PM7_COSMO_Volue_cubic_ang	711.5
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	8.236
PM7_Energy_Gap_ev	7.048
PM7_Global_Hardness_ev	3.524
PM7_Global_Softness_ev	0.28376844494892167
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-0.881
PM7_Electrophilicity_ev	3.1502474460839953
OPENEYE_Name	3-[[4-[7-[~{N}-[2-(isopropylamino)ethyl]-3,5-dimethoxy-anilino]quinoxalin-2-yl]pyrazol-1-yl]methyl]benzenecarbohydroxamic acid
SMILES	c1cc(cc(c1)Cn2cc(cn2)c3cnc4ccc(cc4n3)N(c5cc(cc(c5)OC)OC)CCNC(C)C)C(=O)NO
Canonical_SMILES	ONC(=O)c1cccc(c1)Cn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CCNC(C)C
InChI	1/C32H35N7O4/c1-21(2)33-10-11-39(26-13-27(42-3)16-28(14-26)43-4)25-8-9-29-30(15-25)36-31(18-34-29)24-17-35-38(20-24)19-22-6-5-7-23(12-22)32(40)37-41/h5-9,12-18,20-21,33,41H,10-11,19H2,1-4H3,(H,37,40)/f/h37H
InChI_3D	1S/C32H35N7O4/c1-21(2)33-10-11-39(26-13-27(42-3)16-28(14-26)43-4)25-8-9-29-30(15-25)36-31(18-34-29)24-17-35-38(20-24)19-22-6-5-7-23(12-22)32(40)37-41/h5-9,12-18,20-21,33,41H,10-11,19H2,1-4H3,(H,37,40)
AuxInfo	1/1/N:25,26,27,28,1,3,2,5,4,30,31,6,8,9,7,10,11,12,29,13,32,16,15,14,19,20,21,22,17,18,23,24,38,33,34,35,37,36,39,40,41,42,43/E:(1,2)(3,4)(13,14)(27,28)(42,43)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;;;;s11d13;s2d6;d3s6;s4;s7s17;s5d7;d8s9;s8d10;d9s10;d12s14;s15;;;;;s16;;s30;s25s26;s12d17;d11;d18s23;s13s29s34;s24;s30s32;s19s20s31;d24;s37;s21s27;s22s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s37;s38;s41;/rC:6.0617,-6.2711,0;7.0565,-6.3729,0;5.653,-5.3527,0;.8679,.5078,0;;7.2381,-4.6473,0;.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;7.6468,-5.5657,0;6.2392,-4.5362,0;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;8.6412,-5.6719,0;-4.8321,.3535,0;-3.8296,-1.3772,0;-3.4624,-4.7569,0;1.7456,-4.7647,0;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;9.2303,-4.8639,0;-3.4655,-.0106,0;-.8653,-1.5069,0;9.0464,-6.5861,0;10.2246,-4.97,0;-2.5971,-5.2582,0;.8796,-5.2647,0;5.7683,-6.676,0;7.2598,-6.8298,0;5.1556,-5.3018,0;.8679,1.0078,0;-.4337,.2487,0;7.5333,-4.2438,0;.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;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;9.0277,-4.4068,0;-3.4662,.4894,0;10.5192,-4.566,0;
Duplicates	CHEMBL5186714_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186714_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186714_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186714_p0.sdf