CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185574_t0 (2527368)

Formula C₂₅H₃₀Cl₂N₄O₇

MW 569.44

InChIKey UYVWMWGFNTXKPF-WRPLANPYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.43

logP 6.4676

PSA 155.42

MR 144.802

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.72942

PM7_Total_Energy_ev -6819.86055

PM7_Electronic_Energy_ev -67627.99231

PM7_Dipole_Debye 4.43091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.621

PM7_LUMO_Energy_ev -1.742

PM7_COSMO_Area_square_ang 498.94

PM7_COSMO_Volue_cubic_ang 656.99

PM7_Electron_Affinity_ev 1.742

PM7_Ionization_Energy_ev 9.621

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -5.6815

PM7_Electronigativity_ev 5.6815

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 4.096895830689173

OPENEYE_Name ~{tert}-butyl ~{N}-[2-[4-chloro-2-[[(1~{S})-1-[(2-chloro-4-nitro-phenyl)carbamoyl]-2-methyl-propyl]carbamoyl]phenoxy]ethyl]carbamate

SMILES c1cc(cc(c1NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OCCNC(=O)OC(C)(C)C)Cl)Cl)[N+](=O)[O-]

Canonical_SMILES O=C(OC(C)(C)C)NCCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)[N](=O)O)C(C)C)Cl

InChI 1/C25H30Cl2N4O7/c1-14(2)21(23(33)29-19-8-7-16(31(35)36)13-18(19)27)30-22(32)17-12-15(26)6-9-20(17)37-11-10-28-24(34)38-25(3,4)5/h6-9,12-14,21H,10-11H2,1-5H3,(H,28,34)(H,29,33)(H,30,32)/f/h28-30H

InChI_3D 1S/C25H31Cl2N4O7/c1-14(2)21(23(33)29-19-8-7-16(31(35)36)13-18(19)27)30-22(32)17-12-15(26)6-9-20(17)37-11-10-28-24(34)38-25(3,4)5/h6-9,12-14,21H,10-11H2,1-5H3,(H,28,34)(H,29,33)(H,30,32)(H,35,36)/t21-/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,4,2,1,3,21,22,5,6,24,11,9,7,12,8,10,23,13,14,15,25,37,38,28,26,27,29,31,32,33,30,34,35,36/E:(1,2)(3,4,5)(35,36)/F:m/E:m/CRV:31.5/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;;;;;;;;s21;s14;s16s17s23;s18s19s20;s8s14;s13s23;s15s21;s9;s29;d13;d14;d15;d29;s10s22;s15s25;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s28;/rC:-.8675,.4975,0;;.2401,6.4784,0;-.2638,7.3481,0;-1.7651,6.4784,0;.8675,1.5027,0;-1.2612,5.6086,0;-.8675,1.5027,0;.8675,.4975,0;-.2612,5.613,0;-1.269,7.3526,0;0,2.0104,0;-1.7586,4.7411,0;-2.3886,3.3732,0;3.7388,5.619,0;-4.621,3.5006,0;-4.9911,4.8655,0;5.7362,7.3541,0;4.3708,6.986,0;6.1043,5.9886,0;2.2401,4.7507,0;1.2401,4.7492,0;-3.2561,3.8707,0;-4.1236,4.3681,0;5.2375,6.4873,0;-2.3856,2.3732,0;-2.7586,4.7382,0;3.2401,4.7522,0;1.7328,-.0038,0;2.5995,.495,0;-1.2561,3.8766,0;-1.524,3.8758,0;3.2375,6.4843,0;1.7313,-1.0038,0;.2401,4.7477,0;4.7388,5.6205,0;-1.7703,8.2178,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;.7401,6.4784,0;-.0132,7.7808,0;-2.2651,6.4762,0;1.3012,1.7514,0;-5.0548,3.7493,0;-4.1873,3.2519,0;-4.8697,3.0669,0;-4.7423,5.2993,0;-5.4248,5.1143,0;-5.2398,4.4318,0;6.1696,7.1047,0;5.3028,7.6034,0;5.9856,7.7874,0;4.6201,7.4194,0;4.1214,6.5526,0;3.9374,7.2353,0;5.855,5.5552,0;6.3537,6.422,0;6.5377,5.7392,0;2.2409,4.2507,0;2.2394,5.2507,0;1.2409,4.2492,0;1.2394,5.2492,0;-3.5048,3.4369,0;-3.8748,4.8019,0;-2.8179,2.1219,0;-3.0099,5.1704,0;3.4908,4.3196,0;

Duplicates CHEMBL5185574_t0;CHEMBL5185574_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185574_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185574_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185574_t0.sdf

Formula	C₂₅H₃₀Cl₂N₄O₇
MW	569.44
InChIKey	UYVWMWGFNTXKPF-WRPLANPYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.43
logP	6.4676
PSA	155.42
MR	144.802
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.72942
PM7_Total_Energy_ev	-6819.86055
PM7_Electronic_Energy_ev	-67627.99231
PM7_Dipole_Debye	4.43091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.621
PM7_LUMO_Energy_ev	-1.742
PM7_COSMO_Area_square_ang	498.94
PM7_COSMO_Volue_cubic_ang	656.99
PM7_Electron_Affinity_ev	1.742
PM7_Ionization_Energy_ev	9.621
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-5.6815
PM7_Electronigativity_ev	5.6815
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	4.096895830689173
OPENEYE_Name	~{tert}-butyl ~{N}-[2-[4-chloro-2-[[(1~{S})-1-[(2-chloro-4-nitro-phenyl)carbamoyl]-2-methyl-propyl]carbamoyl]phenoxy]ethyl]carbamate
SMILES	c1cc(cc(c1NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OCCNC(=O)OC(C)(C)C)Cl)Cl)[N+](=O)[O-]
Canonical_SMILES	O=C(OC(C)(C)C)NCCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)[N](=O)O)C(C)C)Cl
InChI	1/C25H30Cl2N4O7/c1-14(2)21(23(33)29-19-8-7-16(31(35)36)13-18(19)27)30-22(32)17-12-15(26)6-9-20(17)37-11-10-28-24(34)38-25(3,4)5/h6-9,12-14,21H,10-11H2,1-5H3,(H,28,34)(H,29,33)(H,30,32)/f/h28-30H
InChI_3D	1S/C25H31Cl2N4O7/c1-14(2)21(23(33)29-19-8-7-16(31(35)36)13-18(19)27)30-22(32)17-12-15(26)6-9-20(17)37-11-10-28-24(34)38-25(3,4)5/h6-9,12-14,21H,10-11H2,1-5H3,(H,28,34)(H,29,33)(H,30,32)(H,35,36)/t21-/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,4,2,1,3,21,22,5,6,24,11,9,7,12,8,10,23,13,14,15,25,37,38,28,26,27,29,31,32,33,30,34,35,36/E:(1,2)(3,4,5)(35,36)/F:m/E:m/CRV:31.5/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;;;;;;;;s21;s14;s16s17s23;s18s19s20;s8s14;s13s23;s15s21;s9;s29;d13;d14;d15;d29;s10s22;s15s25;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s28;/rC:-.8675,.4975,0;;.2401,6.4784,0;-.2638,7.3481,0;-1.7651,6.4784,0;.8675,1.5027,0;-1.2612,5.6086,0;-.8675,1.5027,0;.8675,.4975,0;-.2612,5.613,0;-1.269,7.3526,0;0,2.0104,0;-1.7586,4.7411,0;-2.3886,3.3732,0;3.7388,5.619,0;-4.621,3.5006,0;-4.9911,4.8655,0;5.7362,7.3541,0;4.3708,6.986,0;6.1043,5.9886,0;2.2401,4.7507,0;1.2401,4.7492,0;-3.2561,3.8707,0;-4.1236,4.3681,0;5.2375,6.4873,0;-2.3856,2.3732,0;-2.7586,4.7382,0;3.2401,4.7522,0;1.7328,-.0038,0;2.5995,.495,0;-1.2561,3.8766,0;-1.524,3.8758,0;3.2375,6.4843,0;1.7313,-1.0038,0;.2401,4.7477,0;4.7388,5.6205,0;-1.7703,8.2178,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;.7401,6.4784,0;-.0132,7.7808,0;-2.2651,6.4762,0;1.3012,1.7514,0;-5.0548,3.7493,0;-4.1873,3.2519,0;-4.8697,3.0669,0;-4.7423,5.2993,0;-5.4248,5.1143,0;-5.2398,4.4318,0;6.1696,7.1047,0;5.3028,7.6034,0;5.9856,7.7874,0;4.6201,7.4194,0;4.1214,6.5526,0;3.9374,7.2353,0;5.855,5.5552,0;6.3537,6.422,0;6.5377,5.7392,0;2.2409,4.2507,0;2.2394,5.2507,0;1.2409,4.2492,0;1.2394,5.2492,0;-3.5048,3.4369,0;-3.8748,4.8019,0;-2.8179,2.1219,0;-3.0099,5.1704,0;3.4908,4.3196,0;
Duplicates	CHEMBL5185574_t0;CHEMBL5185574_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185574_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185574_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185574_t0.sdf