CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190958_t0 (2533221)

Formula C₂₆H₃₂Cl₂N₄O₇

MW 583.47

InChIKey NPJHVSBCOYWQPV-DXBWVGEPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 15

Unbranched_Chain 5

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 3.92

logP 6.8577

PSA 155.42

MR 149.609

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.73101

PM7_Total_Energy_ev -6969.88971

PM7_Electronic_Energy_ev -68632.25197

PM7_Dipole_Debye 4.78472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev -1.698

PM7_COSMO_Area_square_ang 537.78

PM7_COSMO_Volue_cubic_ang 673.57

PM7_Electron_Affinity_ev 1.698

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -5.5295

PM7_Electronigativity_ev 5.5295

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 3.9900000326242986

OPENEYE_Name ~{tert}-butyl ~{N}-[3-[4-chloro-2-[[(1~{S})-1-[(2-chloro-4-nitro-phenyl)carbamoyl]-2-methyl-propyl]carbamoyl]phenoxy]propyl]carbamate

SMILES c1cc(cc(c1NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OCCCNC(=O)OC(C)(C)C)Cl)Cl)[N+](=O)[O-]

Canonical_SMILES O=C(OC(C)(C)C)NCCCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)[N](=O)O)C(C)C)Cl

InChI 1/C26H32Cl2N4O7/c1-15(2)22(24(34)30-20-9-8-17(32(36)37)14-19(20)28)31-23(33)18-13-16(27)7-10-21(18)38-12-6-11-29-25(35)39-26(3,4)5/h7-10,13-15,22H,6,11-12H2,1-5H3,(H,29,35)(H,30,34)(H,31,33)/f/h29-31H

InChI_3D 1S/C26H33Cl2N4O7/c1-15(2)22(24(34)30-20-9-8-17(32(36)37)14-19(20)28)31-23(33)18-13-16(27)7-10-21(18)38-12-6-11-29-25(35)39-26(3,4)5/h7-10,13-15,22H,6,11-12H2,1-5H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t22-/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,21,4,2,1,3,22,23,5,6,25,11,9,7,12,8,10,24,13,14,15,26,38,39,29,27,28,30,32,33,34,31,35,36,37/E:(1,2)(3,4,5)(36,37)/F:m/E:m/CRV:32.5/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;;;;;;;;s21;s21;s14;s16s17s24;s18s19s20;s8s14;s13s24;s15s22;s9;s30;d13;d14;d15;d30;s10s23;s15s26;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;s23;s24;s25;s27;s28;s29;/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;4.7388,5.6205,0;-4.621,3.5006,0;-4.9911,4.8655,0;5.2349,8.2193,0;5.603,6.8539,0;3.8695,7.8513,0;2.2401,4.7507,0;3.2401,4.7522,0;1.2401,4.7492,0;-3.2561,3.8707,0;-4.1236,4.3681,0;4.7362,7.3526,0;-2.3856,2.3732,0;-2.7586,4.7382,0;4.2401,4.7537,0;1.7328,-.0038,0;2.5995,.495,0;-1.2561,3.8766,0;-1.524,3.8758,0;5.7388,5.622,0;1.7313,-1.0038,0;.2401,4.7477,0;4.2375,6.4858,0;-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;4.8015,8.4687,0;5.6683,7.97,0;5.4843,8.6527,0;5.8524,7.2872,0;5.3537,6.4205,0;6.0364,6.6045,0;3.6201,7.4179,0;4.1188,8.2846,0;3.4361,8.1006,0;2.2409,4.2507,0;2.2394,5.2507,0;3.2409,4.2522,0;3.2394,5.2522,0;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;4.4908,4.3211,0;

Duplicates CHEMBL5190958_t0;CHEMBL5190958_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190958_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190958_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190958_t0.sdf

Formula	C₂₆H₃₂Cl₂N₄O₇
MW	583.47
InChIKey	NPJHVSBCOYWQPV-DXBWVGEPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	15
Unbranched_Chain	5
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	3.92
logP	6.8577
PSA	155.42
MR	149.609
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.73101
PM7_Total_Energy_ev	-6969.88971
PM7_Electronic_Energy_ev	-68632.25197
PM7_Dipole_Debye	4.78472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	-1.698
PM7_COSMO_Area_square_ang	537.78
PM7_COSMO_Volue_cubic_ang	673.57
PM7_Electron_Affinity_ev	1.698
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-5.5295
PM7_Electronigativity_ev	5.5295
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	3.9900000326242986
OPENEYE_Name	~{tert}-butyl ~{N}-[3-[4-chloro-2-[[(1~{S})-1-[(2-chloro-4-nitro-phenyl)carbamoyl]-2-methyl-propyl]carbamoyl]phenoxy]propyl]carbamate
SMILES	c1cc(cc(c1NC(=O)C(C(C)C)NC(=O)c2cc(ccc2OCCCNC(=O)OC(C)(C)C)Cl)Cl)[N+](=O)[O-]
Canonical_SMILES	O=C(OC(C)(C)C)NCCCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)[N](=O)O)C(C)C)Cl
InChI	1/C26H32Cl2N4O7/c1-15(2)22(24(34)30-20-9-8-17(32(36)37)14-19(20)28)31-23(33)18-13-16(27)7-10-21(18)38-12-6-11-29-25(35)39-26(3,4)5/h7-10,13-15,22H,6,11-12H2,1-5H3,(H,29,35)(H,30,34)(H,31,33)/f/h29-31H
InChI_3D	1S/C26H33Cl2N4O7/c1-15(2)22(24(34)30-20-9-8-17(32(36)37)14-19(20)28)31-23(33)18-13-16(27)7-10-21(18)38-12-6-11-29-25(35)39-26(3,4)5/h7-10,13-15,22H,6,11-12H2,1-5H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t22-/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,21,4,2,1,3,22,23,5,6,25,11,9,7,12,8,10,24,13,14,15,26,38,39,29,27,28,30,32,33,34,31,35,36,37/E:(1,2)(3,4,5)(36,37)/F:m/E:m/CRV:32.5/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;;;;;;;;s21;s21;s14;s16s17s24;s18s19s20;s8s14;s13s24;s15s22;s9;s30;d13;d14;d15;d30;s10s23;s15s26;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;s23;s24;s25;s27;s28;s29;/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;4.7388,5.6205,0;-4.621,3.5006,0;-4.9911,4.8655,0;5.2349,8.2193,0;5.603,6.8539,0;3.8695,7.8513,0;2.2401,4.7507,0;3.2401,4.7522,0;1.2401,4.7492,0;-3.2561,3.8707,0;-4.1236,4.3681,0;4.7362,7.3526,0;-2.3856,2.3732,0;-2.7586,4.7382,0;4.2401,4.7537,0;1.7328,-.0038,0;2.5995,.495,0;-1.2561,3.8766,0;-1.524,3.8758,0;5.7388,5.622,0;1.7313,-1.0038,0;.2401,4.7477,0;4.2375,6.4858,0;-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;4.8015,8.4687,0;5.6683,7.97,0;5.4843,8.6527,0;5.8524,7.2872,0;5.3537,6.4205,0;6.0364,6.6045,0;3.6201,7.4179,0;4.1188,8.2846,0;3.4361,8.1006,0;2.2409,4.2507,0;2.2394,5.2507,0;3.2409,4.2522,0;3.2394,5.2522,0;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;4.4908,4.3211,0;
Duplicates	CHEMBL5190958_t0;CHEMBL5190958_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190958_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190958_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190958_t0.sdf