CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04957_p0_t0 (5291)

Formula C₂₃H₂₈ClN₅O₃

MW 457.96

InChIKey MREBEPTUUMTTIA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 2.9773

PSA 72.6

MR 139.294

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.50915

PM7_Total_Energy_ev -5284.63051

PM7_Electronic_Energy_ev -42357.24782

PM7_Dipole_Debye 1.14536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -1.191

PM7_COSMO_Area_square_ang 492.63

PM7_COSMO_Volue_cubic_ang 544.14

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -4.941

PM7_Electronigativity_ev 4.941

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 3.2551308

OPENEYE_Name 1-[(~{E})-[5-(4-chlorophenyl)-2-furyl]methyleneamino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione

SMILES c1cc(ccc1c2ccc(o2)C=NN3C(=O)N(C(=O)C3)CCCCN4CCN(CC4)C)Cl

Canonical_SMILES CN1CCN(CC1)CCCCN1C(=O)CN(C1=O)/N=C/c1ccc(o1)c1ccc(cc1)Cl

InChI 1/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3

InChI_3D 1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/b25-16+

AuxInfo 1/0/N:19,21,20,1,2,3,4,6,5,23,22,15,16,17,18,13,14,7,8,10,9,11,12,32,24,27,28,25,26,29,30,31/E:(4,5)(6,7)(12,13)(14,15)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;;s10;s11;;;s15;s16;;;s20;s20;s21;w13;s11s12s22;s12s14s24;s15s16s19;s17s18s23;d11;d12;s9s10;s8;s1;s2;s3;s4;s5;s6;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:4.5862,12.8395,0;5.1298,11.1918,0;5.5408,13.1544,0;6.0844,11.5067,0;2.6261,12.1331,0;1.8183,11.5411,0;4.3856,11.8598,0;6.2948,12.4896,0;3.4359,11.5465,0;2.1293,10.5891,0;.0566,7.1003,0;1.6784,7.1004,0;1.5437,9.7785,0;.367,8.0509,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,4.5126,0;.8674,3.5126,0;.8674,5.5126,0;.8674,2.5126,0;1.9529,8.8661,0;.8674,6.5126,0;1.3673,8.0555,0;.8674,-.4976,0;.8674,1.5126,0;-.8945,6.7914,0;2.6294,6.7912,0;3.1339,10.5928,0;7.2444,12.8029,0;4.2127,13.1718,0;5.0273,10.7024,0;5.6412,13.6442,0;6.4565,11.1727,0;2.6247,12.6331,0;1.3423,11.6943,0;1.0463,9.8294,0;-.1221,8.1546,0;.418,8.5483,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,5.5126,0;1.3674,5.5126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates DB04957_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04957_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04957_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04957_p0_t0.sdf

Formula	C₂₃H₂₈ClN₅O₃
MW	457.96
InChIKey	MREBEPTUUMTTIA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	2.9773
PSA	72.6
MR	139.294
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.50915
PM7_Total_Energy_ev	-5284.63051
PM7_Electronic_Energy_ev	-42357.24782
PM7_Dipole_Debye	1.14536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-1.191
PM7_COSMO_Area_square_ang	492.63
PM7_COSMO_Volue_cubic_ang	544.14
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-4.941
PM7_Electronigativity_ev	4.941
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	3.2551308
OPENEYE_Name	1-[(~{E})-[5-(4-chlorophenyl)-2-furyl]methyleneamino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
SMILES	c1cc(ccc1c2ccc(o2)C=NN3C(=O)N(C(=O)C3)CCCCN4CCN(CC4)C)Cl
Canonical_SMILES	CN1CCN(CC1)CCCCN1C(=O)CN(C1=O)/N=C/c1ccc(o1)c1ccc(cc1)Cl
InChI	1/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3
InChI_3D	1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/b25-16+
AuxInfo	1/0/N:19,21,20,1,2,3,4,6,5,23,22,15,16,17,18,13,14,7,8,10,9,11,12,32,24,27,28,25,26,29,30,31/E:(4,5)(6,7)(12,13)(14,15)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;;s10;s11;;;s15;s16;;;s20;s20;s21;w13;s11s12s22;s12s14s24;s15s16s19;s17s18s23;d11;d12;s9s10;s8;s1;s2;s3;s4;s5;s6;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:4.5862,12.8395,0;5.1298,11.1918,0;5.5408,13.1544,0;6.0844,11.5067,0;2.6261,12.1331,0;1.8183,11.5411,0;4.3856,11.8598,0;6.2948,12.4896,0;3.4359,11.5465,0;2.1293,10.5891,0;.0566,7.1003,0;1.6784,7.1004,0;1.5437,9.7785,0;.367,8.0509,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,4.5126,0;.8674,3.5126,0;.8674,5.5126,0;.8674,2.5126,0;1.9529,8.8661,0;.8674,6.5126,0;1.3673,8.0555,0;.8674,-.4976,0;.8674,1.5126,0;-.8945,6.7914,0;2.6294,6.7912,0;3.1339,10.5928,0;7.2444,12.8029,0;4.2127,13.1718,0;5.0273,10.7024,0;5.6412,13.6442,0;6.4565,11.1727,0;2.6247,12.6331,0;1.3423,11.6943,0;1.0463,9.8294,0;-.1221,8.1546,0;.418,8.5483,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,5.5126,0;1.3674,5.5126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	DB04957_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04957_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04957_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04957_p0_t0.sdf