CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187697_p0 (2529625)

Formula C₂₃H₃₆N₆O₄

MW 460.58

InChIKey OIHAWFCPBDLPLR-ZYBQDSMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.4957

PSA 120.87

MR 132.439

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.37047

PM7_Total_Energy_ev -5607.72356

PM7_Electronic_Energy_ev -52410.12142

PM7_Dipole_Debye 2.34801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.334

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 472.53

PM7_COSMO_Volue_cubic_ang 582.05

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 8.334

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -4.5385

PM7_Electronigativity_ev 4.5385

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 2.7134741470162034

OPENEYE_Name 7-[[6,7-dimethoxy-4-[(1-methyl-4-piperidyl)amino]quinazolin-2-yl]amino]heptanehydroxamic acid

SMILES c1c2c(cc(c1OC)OC)nc(nc2NC3CCN(CC3)C)NCCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCNc1nc(NC2CCN(CC2)C)c2c(n1)cc(c(c2)OC)OC

InChI 1/C23H36N6O4/c1-29-12-9-16(10-13-29)25-22-17-14-19(32-2)20(33-3)15-18(17)26-23(27-22)24-11-7-5-4-6-8-21(30)28-31/h14-16,31H,4-13H2,1-3H3,(H,28,30)(H2,24,25,26,27)/f/h24-25,28H

InChI_3D 1S/C23H36N6O4/c1-29-12-9-16(10-13-29)25-22-17-14-19(32-2)20(33-3)15-18(17)26-23(27-22)24-11-7-5-4-6-8-21(30)28-31/h14-16,31H,4-13H2,1-3H3,(H,28,30)(H2,24,25,26,27)

AuxInfo 1/1/N:15,16,17,20,21,19,22,18,10,11,23,12,13,1,2,14,3,4,5,6,9,7,8,28,27,24,25,29,26,30,31,32,33/E:(9,10)(12,13)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;;s10;s11;s10s11;;;;s9;s18;s19;s20;s21;s22;s4d8;d7s8;s12s13s15;s7s14;s8s23;s9;d9;s29;s5s16;s6s17;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;s29;s31;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3372,8.5082,0;5.1047,-2.5439,0;3.4749,-3.1388,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.1192,-2.374,0;5.1513,-5.2019,0;-.8638,-1.5013,0;-1.732,1.0005,0;4.3375,7.5082,0;4.3378,6.5082,0;4.3381,5.5082,0;4.3384,4.5082,0;4.3387,3.5082,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;4.8085,-4.2626,0;2.6037,-1.4989,0;4.3394,1.5082,0;3.471,9.0079,0;5.203,9.0084,0;3.4707,10.0079,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;4.2893,-1.9039,0;5.621,-5.0305,0;4.6816,-5.3734,0;5.3228,-5.6716,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.8375,7.5083,0;3.8375,7.508,0;4.8378,6.5083,0;3.8378,6.508,0;4.8381,5.5083,0;3.8381,5.508,0;4.8384,4.5083,0;3.8384,4.508,0;4.8387,3.5083,0;3.8387,3.508,0;4.8391,2.5083,0;3.8391,2.508,0;2.1707,-1.7489,0;4.7725,1.2583,0;3.0381,8.7578,0;3.0376,10.2578,0;

Duplicates CHEMBL5187697_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187697_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187697_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187697_p0.sdf

Formula	C₂₃H₃₆N₆O₄
MW	460.58
InChIKey	OIHAWFCPBDLPLR-ZYBQDSMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.4957
PSA	120.87
MR	132.439
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.37047
PM7_Total_Energy_ev	-5607.72356
PM7_Electronic_Energy_ev	-52410.12142
PM7_Dipole_Debye	2.34801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.334
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	472.53
PM7_COSMO_Volue_cubic_ang	582.05
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	8.334
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-4.5385
PM7_Electronigativity_ev	4.5385
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	2.7134741470162034
OPENEYE_Name	7-[[6,7-dimethoxy-4-[(1-methyl-4-piperidyl)amino]quinazolin-2-yl]amino]heptanehydroxamic acid
SMILES	c1c2c(cc(c1OC)OC)nc(nc2NC3CCN(CC3)C)NCCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCNc1nc(NC2CCN(CC2)C)c2c(n1)cc(c(c2)OC)OC
InChI	1/C23H36N6O4/c1-29-12-9-16(10-13-29)25-22-17-14-19(32-2)20(33-3)15-18(17)26-23(27-22)24-11-7-5-4-6-8-21(30)28-31/h14-16,31H,4-13H2,1-3H3,(H,28,30)(H2,24,25,26,27)/f/h24-25,28H
InChI_3D	1S/C23H36N6O4/c1-29-12-9-16(10-13-29)25-22-17-14-19(32-2)20(33-3)15-18(17)26-23(27-22)24-11-7-5-4-6-8-21(30)28-31/h14-16,31H,4-13H2,1-3H3,(H,28,30)(H2,24,25,26,27)
AuxInfo	1/1/N:15,16,17,20,21,19,22,18,10,11,23,12,13,1,2,14,3,4,5,6,9,7,8,28,27,24,25,29,26,30,31,32,33/E:(9,10)(12,13)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;;s10;s11;s10s11;;;;s9;s18;s19;s20;s21;s22;s4d8;d7s8;s12s13s15;s7s14;s8s23;s9;d9;s29;s5s16;s6s17;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;s29;s31;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3372,8.5082,0;5.1047,-2.5439,0;3.4749,-3.1388,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.1192,-2.374,0;5.1513,-5.2019,0;-.8638,-1.5013,0;-1.732,1.0005,0;4.3375,7.5082,0;4.3378,6.5082,0;4.3381,5.5082,0;4.3384,4.5082,0;4.3387,3.5082,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;4.8085,-4.2626,0;2.6037,-1.4989,0;4.3394,1.5082,0;3.471,9.0079,0;5.203,9.0084,0;3.4707,10.0079,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;4.2893,-1.9039,0;5.621,-5.0305,0;4.6816,-5.3734,0;5.3228,-5.6716,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.8375,7.5083,0;3.8375,7.508,0;4.8378,6.5083,0;3.8378,6.508,0;4.8381,5.5083,0;3.8381,5.508,0;4.8384,4.5083,0;3.8384,4.508,0;4.8387,3.5083,0;3.8387,3.508,0;4.8391,2.5083,0;3.8391,2.508,0;2.1707,-1.7489,0;4.7725,1.2583,0;3.0381,8.7578,0;3.0376,10.2578,0;
Duplicates	CHEMBL5187697_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187697_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187697_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187697_p0.sdf