CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191744_p0 (2534081)

Formula C₃₃H₄₅N₇O₄

MW 603.76

InChIKey ZCVBFVHTDQMQLA-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 20

Unbranched_Chain 8

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 3

XLogP3 0

XLogP 5.1

logP 6.6645

PSA 126.66

MR 173.667

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.16625

PM7_Total_Energy_ev -7142.18099

PM7_Electronic_Energy_ev -79860.59701

PM7_Dipole_Debye 10.13411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.229

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 607.26

PM7_COSMO_Volue_cubic_ang 778.52

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 8.229

PM7_Energy_Gap_ev 7.144

PM7_Global_Hardness_ev 3.572

PM7_Global_Softness_ev 0.2799552071668533

PM7_Chemical_Potential_ev -4.657

PM7_Electronigativity_ev 4.657

PM7_Back_Donation_Energy_ev -0.893

PM7_Electrophilicity_ev 3.0357851343784996

OPENEYE_Name 9-[4-[7-[~{N}-[2-(isopropylamino)ethyl]-3,5-dimethoxy-anilino]quinoxalin-2-yl]pyrazol-1-yl]nonanehydroxamic acid

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

Canonical_SMILES ONC(=O)CCCCCCCCn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CCNC(C)C

InChI 1/C33H45N7O4/c1-24(2)34-14-16-40(27-17-28(43-3)20-29(18-27)44-4)26-12-13-30-31(19-26)37-32(22-35-30)25-21-36-39(23-25)15-10-8-6-5-7-9-11-33(41)38-42/h12-13,17-24,34,42H,5-11,14-16H2,1-4H3,(H,38,41)/f/h38H

InChI_3D 1S/C33H45N7O4/c1-24(2)34-14-16-40(27-17-28(43-3)20-29(18-27)44-4)26-12-13-30-31(19-26)37-32(22-35-30)25-21-36-39(23-25)15-10-8-6-5-7-9-11-33(41)38-42/h12-13,17-24,34,42H,5-11,14-16H2,1-4H3,(H,38,41)

AuxInfo 1/1/N:19,20,21,22,26,27,25,28,24,29,23,2,1,31,30,32,4,5,3,6,7,8,9,33,10,13,14,15,16,11,12,17,18,39,34,35,36,38,37,40,41,42,43,44/E:(1,2)(3,4)(17,18)(28,29)(43,44)/F:m/E:m/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;;s18;s23;s24;s25;s26;s27;s28;s29;;s31;s19s20;s8d11;d7;d12s17;s9s30s35;s18;s31s33;s13s14s32;d18;s38;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;s30;s31;s31;s32;s32;s33;s38;s39;s42;/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;9.085,-10.9316,0;-4.8321,.3535,0;-3.8296,-1.3772,0;-3.4624,-4.7569,0;1.7456,-4.7647,0;8.6785,-10.018,0;8.2719,-9.1043,0;7.8654,-8.1907,0;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;10.0795,-11.0363,0;-3.4655,-.0106,0;-.8653,-1.5069,0;8.4971,-11.7405,0;10.4861,-11.9499,0;-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;8.2216,-10.2212,0;9.1353,-9.8147,0;7.8151,-9.3076,0;8.7287,-8.9011,0;7.4085,-8.394,0;8.3222,-7.9874,0;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;10.3735,-10.6319,0;-3.4662,.4894,0;10.9833,-12.0023,0;

Duplicates CHEMBL5191744_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191744_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191744_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191744_p0.sdf

Formula	C₃₃H₄₅N₇O₄
MW	603.76
InChIKey	ZCVBFVHTDQMQLA-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	20
Unbranched_Chain	8
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	3
XLogP3	0
XLogP	5.1
logP	6.6645
PSA	126.66
MR	173.667
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.16625
PM7_Total_Energy_ev	-7142.18099
PM7_Electronic_Energy_ev	-79860.59701
PM7_Dipole_Debye	10.13411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.229
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	607.26
PM7_COSMO_Volue_cubic_ang	778.52
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	8.229
PM7_Energy_Gap_ev	7.144
PM7_Global_Hardness_ev	3.572
PM7_Global_Softness_ev	0.2799552071668533
PM7_Chemical_Potential_ev	-4.657
PM7_Electronigativity_ev	4.657
PM7_Back_Donation_Energy_ev	-0.893
PM7_Electrophilicity_ev	3.0357851343784996
OPENEYE_Name	9-[4-[7-[~{N}-[2-(isopropylamino)ethyl]-3,5-dimethoxy-anilino]quinoxalin-2-yl]pyrazol-1-yl]nonanehydroxamic acid
SMILES	c1cc(cc2c1ncc(n2)c3cnn(c3)CCCCCCCCC(=O)NO)N(c4cc(cc(c4)OC)OC)CCNC(C)C
Canonical_SMILES	ONC(=O)CCCCCCCCn1ncc(c1)c1cnc2c(n1)cc(cc2)N(c1cc(OC)cc(c1)OC)CCNC(C)C
InChI	1/C33H45N7O4/c1-24(2)34-14-16-40(27-17-28(43-3)20-29(18-27)44-4)26-12-13-30-31(19-26)37-32(22-35-30)25-21-36-39(23-25)15-10-8-6-5-7-9-11-33(41)38-42/h12-13,17-24,34,42H,5-11,14-16H2,1-4H3,(H,38,41)/f/h38H
InChI_3D	1S/C33H45N7O4/c1-24(2)34-14-16-40(27-17-28(43-3)20-29(18-27)44-4)26-12-13-30-31(19-26)37-32(22-35-30)25-21-36-39(23-25)15-10-8-6-5-7-9-11-33(41)38-42/h12-13,17-24,34,42H,5-11,14-16H2,1-4H3,(H,38,41)
AuxInfo	1/1/N:19,20,21,22,26,27,25,28,24,29,23,2,1,31,30,32,4,5,3,6,7,8,9,33,10,13,14,15,16,11,12,17,18,39,34,35,36,38,37,40,41,42,43,44/E:(1,2)(3,4)(17,18)(28,29)(43,44)/F:m/E:m/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s7d9;s1;s3s11;s2d3;d4s5;s4d6;d5s6;d8s10;;;;;;s18;s23;s24;s25;s26;s27;s28;s29;;s31;s19s20;s8d11;d7;d12s17;s9s30s35;s18;s31s33;s13s14s32;d18;s38;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;s30;s31;s31;s32;s32;s33;s38;s39;s42;/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;9.085,-10.9316,0;-4.8321,.3535,0;-3.8296,-1.3772,0;-3.4624,-4.7569,0;1.7456,-4.7647,0;8.6785,-10.018,0;8.2719,-9.1043,0;7.8654,-8.1907,0;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;10.0795,-11.0363,0;-3.4655,-.0106,0;-.8653,-1.5069,0;8.4971,-11.7405,0;10.4861,-11.9499,0;-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;8.2216,-10.2212,0;9.1353,-9.8147,0;7.8151,-9.3076,0;8.7287,-8.9011,0;7.4085,-8.394,0;8.3222,-7.9874,0;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;10.3735,-10.6319,0;-3.4662,.4894,0;10.9833,-12.0023,0;
Duplicates	CHEMBL5191744_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191744_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191744_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191744_p0.sdf