CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04957_p7_t0 (5293)

Formula C₂₃H₂₉ClN₅O₃

MW 458.97

InChIKey MREBEPTUUMTTIA-RXAIQGQONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 3.1915

PSA 73.8

MR 140.257

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.0787

PM7_Total_Energy_ev -5291.89689

PM7_Electronic_Energy_ev -42828.72365

PM7_Dipole_Debye 36.19957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.104

PM7_LUMO_Energy_ev -3.86

PM7_COSMO_Area_square_ang 494.29

PM7_COSMO_Volue_cubic_ang 547.45

PM7_Electron_Affinity_ev 3.86

PM7_Ionization_Energy_ev 10.104

PM7_Energy_Gap_ev 6.244

PM7_Global_Hardness_ev 3.122

PM7_Global_Softness_ev 0.3203074951953876

PM7_Chemical_Potential_ev -6.982

PM7_Electronigativity_ev 6.982

PM7_Back_Donation_Energy_ev -0.7805

PM7_Electrophilicity_ev 7.807226777706599

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

SMILES c1cc(ccc1c2ccc(o2)C=NN3C(=O)N(C(=O)C3)CCCC[NH+]4CCN(CC4)C)Cl

Canonical_SMILES CN1CC[NH+](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/p+1/fC23H29ClN5O3/h27H/q+1

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/p+1/b25-16+

AuxInfo 1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-4.0691,13.145,0;-2.5919,12.235,0;-3.5419,14.0008,0;-2.0647,13.0909,0;-5.1131,11.3419,0;-5.3496,10.3687,0;-3.5914,12.2664,0;-2.537,13.9781,0;-4.1159,11.415,0;-4.4983,9.841,0;-3.8358,5.8373,0;-2.5956,6.8823,0;-4.424,8.8437,0;-4.2109,6.7644,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-1.5486,4.3806,0;-.9043,3.6158,0;-2.1928,5.1454,0;-.2601,2.851,0;-3.5232,8.4095,0;-2.8371,5.9102,0;-3.4488,7.4123,0;.8674,-.4976,0;.8674,1.5126,0;-4.3643,4.9883,0;-1.669,7.2585,0;-3.7324,10.491,0;-2.0125,14.8295,0;-4.5689,13.1585,0;-2.3549,11.7947,0;-3.7807,14.4401,0;-1.5649,13.0751,0;-5.4363,11.7234,0;-5.8123,10.1791,0;-4.8372,8.5622,0;-4.6518,6.5285,0;-4.4923,7.1776,0;-.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;-1.931,4.0585,0;-1.1662,4.7027,0;-.5219,3.9379,0;-1.2867,3.2937,0;-2.5752,4.8233,0;-1.8104,5.4676,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates DB04957_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04957_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04957_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04957_p7_t0.sdf

Formula	C₂₃H₂₉ClN₅O₃
MW	458.97
InChIKey	MREBEPTUUMTTIA-RXAIQGQONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	3.1915
PSA	73.8
MR	140.257
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.0787
PM7_Total_Energy_ev	-5291.89689
PM7_Electronic_Energy_ev	-42828.72365
PM7_Dipole_Debye	36.19957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.104
PM7_LUMO_Energy_ev	-3.86
PM7_COSMO_Area_square_ang	494.29
PM7_COSMO_Volue_cubic_ang	547.45
PM7_Electron_Affinity_ev	3.86
PM7_Ionization_Energy_ev	10.104
PM7_Energy_Gap_ev	6.244
PM7_Global_Hardness_ev	3.122
PM7_Global_Softness_ev	0.3203074951953876
PM7_Chemical_Potential_ev	-6.982
PM7_Electronigativity_ev	6.982
PM7_Back_Donation_Energy_ev	-0.7805
PM7_Electrophilicity_ev	7.807226777706599
OPENEYE_Name	1-[(~{E})-[5-(4-chlorophenyl)-2-furyl]methyleneamino]-3-[4-(4-methylpiperazin-1-ium-1-yl)butyl]imidazolidine-2,4-dione
SMILES	c1cc(ccc1c2ccc(o2)C=NN3C(=O)N(C(=O)C3)CCCC[NH+]4CCN(CC4)C)Cl
Canonical_SMILES	CN1CC[NH+](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/p+1/fC23H29ClN5O3/h27H/q+1
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/p+1/b25-16+
AuxInfo	1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-4.0691,13.145,0;-2.5919,12.235,0;-3.5419,14.0008,0;-2.0647,13.0909,0;-5.1131,11.3419,0;-5.3496,10.3687,0;-3.5914,12.2664,0;-2.537,13.9781,0;-4.1159,11.415,0;-4.4983,9.841,0;-3.8358,5.8373,0;-2.5956,6.8823,0;-4.424,8.8437,0;-4.2109,6.7644,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-1.5486,4.3806,0;-.9043,3.6158,0;-2.1928,5.1454,0;-.2601,2.851,0;-3.5232,8.4095,0;-2.8371,5.9102,0;-3.4488,7.4123,0;.8674,-.4976,0;.8674,1.5126,0;-4.3643,4.9883,0;-1.669,7.2585,0;-3.7324,10.491,0;-2.0125,14.8295,0;-4.5689,13.1585,0;-2.3549,11.7947,0;-3.7807,14.4401,0;-1.5649,13.0751,0;-5.4363,11.7234,0;-5.8123,10.1791,0;-4.8372,8.5622,0;-4.6518,6.5285,0;-4.4923,7.1776,0;-.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;-1.931,4.0585,0;-1.1662,4.7027,0;-.5219,3.9379,0;-1.2867,3.2937,0;-2.5752,4.8233,0;-1.8104,5.4676,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	DB04957_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04957_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04957_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04957_p7_t0.sdf