CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191361_p0 (2533674)

Formula C₃₂H₄₅N₇O₄

MW 591.75

InChIKey VSEYIEDVOXUHFM-BJNWTTHINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.71

logP 4.316

PSA 115.32

MR 179.073

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.97729

PM7_Total_Energy_ev -7019.90326

PM7_Electronic_Energy_ev -71538.08673

PM7_Dipole_Debye 4.60614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.075

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 631.26

PM7_COSMO_Volue_cubic_ang 738.71

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 8.075

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -4.3705

PM7_Electronigativity_ev 4.3705

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 2.5781171885544607

OPENEYE_Name 6-[4-[4-[(1-benzyl-4-piperidyl)amino]-6,7-dimethoxy-quinazolin-2-yl]piperazin-1-yl]hexanehydroxamic acid

SMILES c1ccc(cc1)CN2CCC(CC2)Nc3c4cc(c(cc4nc(n3)N5CCN(CC5)CCCCCC(=O)NO)OC)OC

Canonical_SMILES ONC(=O)CCCCCN1CCN(CC1)c1nc(NC2CCN(CC2)Cc2ccccc2)c2c(n1)cc(c(c2)OC)OC

InChI 1/C32H45N7O4/c1-42-28-21-26-27(22-29(28)43-2)34-32(39-19-17-37(18-20-39)14-8-4-7-11-30(40)36-41)35-31(26)33-25-12-15-38(16-13-25)23-24-9-5-3-6-10-24/h3,5-6,9-10,21-22,25,41H,4,7-8,11-20,23H2,1-2H3,(H,36,40)(H,33,34,35)/f/h33,36H

InChI_3D 1S/C32H45N7O4/c1-42-28-21-26-27(22-29(28)43-2)34-32(39-19-17-37(18-20-39)14-8-4-7-11-30(40)36-41)35-31(26)33-25-12-15-38(16-13-25)23-24-9-5-3-6-10-24/h3,5-6,9-10,21-22,25,41H,4,7-8,11-20,23H2,1-2H3,(H,36,40)(H,33,34,35)

AuxInfo 1/1/N:25,26,1,30,2,3,29,31,4,5,28,16,17,32,18,19,22,23,20,21,6,7,27,9,24,8,10,11,12,15,13,14,38,33,34,39,37,36,35,40,41,42,43/E:(5,6)(9,10)(12,13)(15,16)(17,18)(19,20)/F:m/E:m/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;;s16;s17;;;s20;s21;s16s17;;;s9;s15;s28;s29;s30;s31;s10d14;d13s14;s14s20s21;s18s19s27;s22s23s32;s13s24;s15;d15;s39;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s38;s39;s41;/rC:6.1835,-8.0299,0;5.198,-7.86,0;6.8278,-7.2651,0;4.8534,-6.9157,0;6.4832,-6.3208,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;5.4942,-6.1413,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;11.2752,5.5154,0;5.1047,-2.5439,0;3.4749,-3.1388,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;4.1192,-2.374,0;-.8638,-1.5013,0;-1.732,1.0005,0;5.1513,-5.2019,0;10.4093,5.0152,0;9.5434,4.5149,0;8.6775,4.0146,0;7.8117,3.5144,0;6.9458,3.0141,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;4.8085,-4.2626,0;6.0799,2.5138,0;2.6037,-1.4989,0;11.2748,6.5154,0;12.1413,5.0157,0;12.1407,7.0157,0;-.8653,-.5013,0;-.8675,1.5031,0;6.3549,-8.4996,0;4.8775,-8.2437,0;7.3202,-7.3522,0;4.3606,-6.8308,0;6.8054,-5.9385,0;.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;3.8441,2.4203,0;4.1647,2.9778,0;5.5253,.6228,0;4.8822,.6235,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0388,0;4.2893,-1.9039,0;-.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;4.6816,-5.3734,0;5.621,-5.0305,0;10.6594,4.5822,0;10.1591,5.4481,0;9.7936,4.082,0;9.2933,4.9478,0;8.9277,3.5817,0;8.4274,4.4476,0;8.0618,3.0814,0;7.5615,3.9473,0;7.1959,2.5812,0;6.6957,3.447,0;2.1707,-1.7489,0;10.8417,6.7653,0;12.1406,7.5157,0;

Duplicates CHEMBL5191361_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191361_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191361_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191361_p0.sdf

Formula	C₃₂H₄₅N₇O₄
MW	591.75
InChIKey	VSEYIEDVOXUHFM-BJNWTTHINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.71
logP	4.316
PSA	115.32
MR	179.073
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.97729
PM7_Total_Energy_ev	-7019.90326
PM7_Electronic_Energy_ev	-71538.08673
PM7_Dipole_Debye	4.60614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.075
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	631.26
PM7_COSMO_Volue_cubic_ang	738.71
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	8.075
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-4.3705
PM7_Electronigativity_ev	4.3705
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	2.5781171885544607
OPENEYE_Name	6-[4-[4-[(1-benzyl-4-piperidyl)amino]-6,7-dimethoxy-quinazolin-2-yl]piperazin-1-yl]hexanehydroxamic acid
SMILES	c1ccc(cc1)CN2CCC(CC2)Nc3c4cc(c(cc4nc(n3)N5CCN(CC5)CCCCCC(=O)NO)OC)OC
Canonical_SMILES	ONC(=O)CCCCCN1CCN(CC1)c1nc(NC2CCN(CC2)Cc2ccccc2)c2c(n1)cc(c(c2)OC)OC
InChI	1/C32H45N7O4/c1-42-28-21-26-27(22-29(28)43-2)34-32(39-19-17-37(18-20-39)14-8-4-7-11-30(40)36-41)35-31(26)33-25-12-15-38(16-13-25)23-24-9-5-3-6-10-24/h3,5-6,9-10,21-22,25,41H,4,7-8,11-20,23H2,1-2H3,(H,36,40)(H,33,34,35)/f/h33,36H
InChI_3D	1S/C32H45N7O4/c1-42-28-21-26-27(22-29(28)43-2)34-32(39-19-17-37(18-20-39)14-8-4-7-11-30(40)36-41)35-31(26)33-25-12-15-38(16-13-25)23-24-9-5-3-6-10-24/h3,5-6,9-10,21-22,25,41H,4,7-8,11-20,23H2,1-2H3,(H,36,40)(H,33,34,35)
AuxInfo	1/1/N:25,26,1,30,2,3,29,31,4,5,28,16,17,32,18,19,22,23,20,21,6,7,27,9,24,8,10,11,12,15,13,14,38,33,34,39,37,36,35,40,41,42,43/E:(5,6)(9,10)(12,13)(15,16)(17,18)(19,20)/F:m/E:m/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;;s16;s17;;;s20;s21;s16s17;;;s9;s15;s28;s29;s30;s31;s10d14;d13s14;s14s20s21;s18s19s27;s22s23s32;s13s24;s15;d15;s39;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s38;s39;s41;/rC:6.1835,-8.0299,0;5.198,-7.86,0;6.8278,-7.2651,0;4.8534,-6.9157,0;6.4832,-6.3208,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;5.4942,-6.1413,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;11.2752,5.5154,0;5.1047,-2.5439,0;3.4749,-3.1388,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;4.1192,-2.374,0;-.8638,-1.5013,0;-1.732,1.0005,0;5.1513,-5.2019,0;10.4093,5.0152,0;9.5434,4.5149,0;8.6775,4.0146,0;7.8117,3.5144,0;6.9458,3.0141,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;4.8085,-4.2626,0;6.0799,2.5138,0;2.6037,-1.4989,0;11.2748,6.5154,0;12.1413,5.0157,0;12.1407,7.0157,0;-.8653,-.5013,0;-.8675,1.5031,0;6.3549,-8.4996,0;4.8775,-8.2437,0;7.3202,-7.3522,0;4.3606,-6.8308,0;6.8054,-5.9385,0;.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;3.8441,2.4203,0;4.1647,2.9778,0;5.5253,.6228,0;4.8822,.6235,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0388,0;4.2893,-1.9039,0;-.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;4.6816,-5.3734,0;5.621,-5.0305,0;10.6594,4.5822,0;10.1591,5.4481,0;9.7936,4.082,0;9.2933,4.9478,0;8.9277,3.5817,0;8.4274,4.4476,0;8.0618,3.0814,0;7.5615,3.9473,0;7.1959,2.5812,0;6.6957,3.447,0;2.1707,-1.7489,0;10.8417,6.7653,0;12.1406,7.5157,0;
Duplicates	CHEMBL5191361_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191361_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191361_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191361_p0.sdf