CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04957_p0_t1 (5292)

Formula C₂₃H₂₈ClN₅O₃

MW 457.96

InChIKey AFGPVGJVUMWQDE-GJGPHRSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 3.2686

PSA 80.34

MR 135.05

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.74302

PM7_Total_Energy_ev -5283.65293

PM7_Electronic_Energy_ev -46138.44414

PM7_Dipole_Debye 14.57925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.845

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 457.67

PM7_COSMO_Volue_cubic_ang 538.45

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 6.845

PM7_Energy_Gap_ev 6.278

PM7_Global_Hardness_ev 3.139

PM7_Global_Softness_ev 0.31857279388340237

PM7_Chemical_Potential_ev -3.706

PM7_Electronigativity_ev 3.706

PM7_Back_Donation_Energy_ev -0.78475

PM7_Electrophilicity_ev 2.1877088244663905

OPENEYE_Name 1-[(~{E})-[5-(4-chlorophenyl)-2-furyl]methyleneamino]-3-[4-(4-methylpiperazin-1-ium-1-yl)butyl]-2-oxo-imidazol-4-olate

SMILES c1cc(ccc1c2ccc(o2)C=Nn3cc(n(c3=O)CCCC[NH+]4CCN(CC4)C)[O-])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/h4-9,16-17,30H,2-3,10-15H2,1H3/f/h30h,27H

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/h4-9,16-17,30H,2-3,10-15H2,1H3/p+1/b25-16+

AuxInfo 1/1/N:19,21,20,1,2,3,4,6,5,23,22,15,16,17,18,14,11,7,8,10,9,12,13,32,24,27,28,26,25,29,30,31/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;d11;;s10;;;s15;s16;;;s20;s20;s21;w14;s11s13s24;s12s13s22;s15s16s19;s17s18s23;s12;d13;s9s10;s8;s1;s2;s3;s4;s5;s6;s11;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:-9.85,7.9813,0;-8.5221,9.0979,0;-10.4969,8.7506,0;-9.169,9.8673,0;-8.466,6.4237,0;-7.6164,5.8936,0;-8.8658,8.1588,0;-10.1597,9.6975,0;-8.2222,7.3935,0;-6.848,6.536,0;-3.4457,7.4135,0;-2.5988,6.8817,0;-3.8391,5.8401,0;-5.8779,6.2934,0;;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;-5.1827,7.0122,0;-4.2126,6.7695,0;-2.8371,5.9102,0;.8674,-.4976,0;.8674,1.5126,0;-1.6719,7.257,0;-4.3698,4.9926,0;-7.2246,7.4673,0;-10.8033,10.4629,0;-10.0198,7.511,0;-8.0296,9.1846,0;-10.989,8.6618,0;-8.9971,10.3368,0;-8.9298,6.2367,0;-7.5818,5.3948,0;-3.4801,7.9123,0;-5.7404,5.8126,0;-.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_p0_t1;DB04957_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04957_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04957_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04957_p0_t1.sdf

Formula	C₂₃H₂₈ClN₅O₃
MW	457.96
InChIKey	AFGPVGJVUMWQDE-GJGPHRSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	3.2686
PSA	80.34
MR	135.05
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.74302
PM7_Total_Energy_ev	-5283.65293
PM7_Electronic_Energy_ev	-46138.44414
PM7_Dipole_Debye	14.57925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.845
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	457.67
PM7_COSMO_Volue_cubic_ang	538.45
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	6.845
PM7_Energy_Gap_ev	6.278
PM7_Global_Hardness_ev	3.139
PM7_Global_Softness_ev	0.31857279388340237
PM7_Chemical_Potential_ev	-3.706
PM7_Electronigativity_ev	3.706
PM7_Back_Donation_Energy_ev	-0.78475
PM7_Electrophilicity_ev	2.1877088244663905
OPENEYE_Name	1-[(~{E})-[5-(4-chlorophenyl)-2-furyl]methyleneamino]-3-[4-(4-methylpiperazin-1-ium-1-yl)butyl]-2-oxo-imidazol-4-olate
SMILES	c1cc(ccc1c2ccc(o2)C=Nn3cc(n(c3=O)CCCC[NH+]4CCN(CC4)C)[O-])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/h4-9,16-17,30H,2-3,10-15H2,1H3/f/h30h,27H
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/h4-9,16-17,30H,2-3,10-15H2,1H3/p+1/b25-16+
AuxInfo	1/1/N:19,21,20,1,2,3,4,6,5,23,22,15,16,17,18,14,11,7,8,10,9,12,13,32,24,27,28,26,25,29,30,31/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5s7;d6;;d11;;s10;;;s15;s16;;;s20;s20;s21;w14;s11s13s24;s12s13s22;s15s16s19;s17s18s23;s12;d13;s9s10;s8;s1;s2;s3;s4;s5;s6;s11;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:-9.85,7.9813,0;-8.5221,9.0979,0;-10.4969,8.7506,0;-9.169,9.8673,0;-8.466,6.4237,0;-7.6164,5.8936,0;-8.8658,8.1588,0;-10.1597,9.6975,0;-8.2222,7.3935,0;-6.848,6.536,0;-3.4457,7.4135,0;-2.5988,6.8817,0;-3.8391,5.8401,0;-5.8779,6.2934,0;;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;-5.1827,7.0122,0;-4.2126,6.7695,0;-2.8371,5.9102,0;.8674,-.4976,0;.8674,1.5126,0;-1.6719,7.257,0;-4.3698,4.9926,0;-7.2246,7.4673,0;-10.8033,10.4629,0;-10.0198,7.511,0;-8.0296,9.1846,0;-10.989,8.6618,0;-8.9971,10.3368,0;-8.9298,6.2367,0;-7.5818,5.3948,0;-3.4801,7.9123,0;-5.7404,5.8126,0;-.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_p0_t1;DB04957_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04957_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04957_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04957_p0_t1.sdf