CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192475_t0 (2534863)

Formula C₂₇H₃₄Cl₂N₄O₈

MW 613.49

InChIKey SZTBLMLLSNEMAR-YLBMWQQONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.34

logP 6.6267

PSA 164.65

MR 155.539

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.17967

PM7_Total_Energy_ev -7414.78306

PM7_Electronic_Energy_ev -77379.39787

PM7_Dipole_Debye 3.74549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.691

PM7_LUMO_Energy_ev -1.683

PM7_COSMO_Area_square_ang 535.03

PM7_COSMO_Volue_cubic_ang 705.97

PM7_Electron_Affinity_ev 1.683

PM7_Ionization_Energy_ev 9.691

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -5.687

PM7_Electronigativity_ev 5.687

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 4.038707417582418

OPENEYE_Name ~{tert}-butyl ~{N}-[2-[2-[[(1~{R})-1-(~{tert}-butoxymethyl)-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]carbamoyl]-4-chloro-phenoxy]ethyl]carbamate

SMILES c1cc(cc(c1NC(=O)C(COC(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)COC(C)(C)C)Cl

InChI 1/C27H34Cl2N4O8/c1-26(2,3)40-15-21(24(35)31-20-9-8-17(33(37)38)14-19(20)29)32-23(34)18-13-16(28)7-10-22(18)39-12-11-30-25(36)41-27(4,5)6/h7-10,13-14,21H,11-12,15H2,1-6H3,(H,30,36)(H,31,35)(H,32,34)/f/h30-32H

InChI_3D 1S/C27H35Cl2N4O8/c1-26(2,3)40-15-21(24(35)31-20-9-8-17(33(37)38)14-19(20)29)32-23(34)18-13-16(28)7-10-22(18)39-12-11-30-25(36)41-27(4,5)6/h7-10,13-14,21H,11-12,15H2,1-6H3,(H,30,36)(H,31,35)(H,32,34)(H,37,38)/t21-/m1/s1

AuxInfo 1/1/N:19,20,21,16,17,18,4,2,1,3,22,23,5,6,24,11,9,7,12,8,25,10,13,14,15,27,26,40,41,30,28,29,31,33,34,35,32,36,37,39,38/E:(1,2,3)(4,5,6)(37,38)/F:m/E:m/CRV:33.5/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;;;;;;;;;s22;;s14s24;s16s17s18;s19s20s21;s8s14;s13s25;s15s22;s9;s31;d13;d14;d15;d31;s10s23;s15s26;s24s27;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;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;/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;5.7362,7.3541,0;4.3708,6.986,0;6.1043,5.9886,0;-6.7261,5.8604,0;-5.3611,6.2305,0;-6.356,4.4955,0;2.2401,4.7507,0;1.2401,4.7492,0;-4.1236,4.3681,0;-3.2561,3.8707,0;5.2375,6.4873,0;-5.8586,5.363,0;-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;-4.9911,4.8655,0;-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;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;-6.4773,6.2942,0;-6.9748,5.4267,0;-7.1598,6.1092,0;-5.7949,6.4792,0;-4.9274,5.9818,0;-5.1124,6.6642,0;-5.9223,4.2468,0;-6.7897,4.7442,0;-6.6047,4.0617,0;2.2409,4.2507,0;2.2394,5.2507,0;1.2409,4.2492,0;1.2394,5.2492,0;-3.8748,4.8019,0;-4.3723,3.9344,0;-3.5048,3.4369,0;-2.8179,2.1219,0;-3.0099,5.1704,0;3.4908,4.3196,0;

Duplicates CHEMBL5192475_t0;CHEMBL5192475_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192475_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192475_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192475_t0.sdf

Formula	C₂₇H₃₄Cl₂N₄O₈
MW	613.49
InChIKey	SZTBLMLLSNEMAR-YLBMWQQONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.34
logP	6.6267
PSA	164.65
MR	155.539
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.17967
PM7_Total_Energy_ev	-7414.78306
PM7_Electronic_Energy_ev	-77379.39787
PM7_Dipole_Debye	3.74549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.691
PM7_LUMO_Energy_ev	-1.683
PM7_COSMO_Area_square_ang	535.03
PM7_COSMO_Volue_cubic_ang	705.97
PM7_Electron_Affinity_ev	1.683
PM7_Ionization_Energy_ev	9.691
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-5.687
PM7_Electronigativity_ev	5.687
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	4.038707417582418
OPENEYE_Name	~{tert}-butyl ~{N}-[2-[2-[[(1~{R})-1-(~{tert}-butoxymethyl)-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]carbamoyl]-4-chloro-phenoxy]ethyl]carbamate
SMILES	c1cc(cc(c1NC(=O)C(COC(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)COC(C)(C)C)Cl
InChI	1/C27H34Cl2N4O8/c1-26(2,3)40-15-21(24(35)31-20-9-8-17(33(37)38)14-19(20)29)32-23(34)18-13-16(28)7-10-22(18)39-12-11-30-25(36)41-27(4,5)6/h7-10,13-14,21H,11-12,15H2,1-6H3,(H,30,36)(H,31,35)(H,32,34)/f/h30-32H
InChI_3D	1S/C27H35Cl2N4O8/c1-26(2,3)40-15-21(24(35)31-20-9-8-17(33(37)38)14-19(20)29)32-23(34)18-13-16(28)7-10-22(18)39-12-11-30-25(36)41-27(4,5)6/h7-10,13-14,21H,11-12,15H2,1-6H3,(H,30,36)(H,31,35)(H,32,34)(H,37,38)/t21-/m1/s1
AuxInfo	1/1/N:19,20,21,16,17,18,4,2,1,3,22,23,5,6,24,11,9,7,12,8,25,10,13,14,15,27,26,40,41,30,28,29,31,33,34,35,32,36,37,39,38/E:(1,2,3)(4,5,6)(37,38)/F:m/E:m/CRV:33.5/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;;;;;;;;;s22;;s14s24;s16s17s18;s19s20s21;s8s14;s13s25;s15s22;s9;s31;d13;d14;d15;d31;s10s23;s15s26;s24s27;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;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;/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;5.7362,7.3541,0;4.3708,6.986,0;6.1043,5.9886,0;-6.7261,5.8604,0;-5.3611,6.2305,0;-6.356,4.4955,0;2.2401,4.7507,0;1.2401,4.7492,0;-4.1236,4.3681,0;-3.2561,3.8707,0;5.2375,6.4873,0;-5.8586,5.363,0;-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;-4.9911,4.8655,0;-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;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;-6.4773,6.2942,0;-6.9748,5.4267,0;-7.1598,6.1092,0;-5.7949,6.4792,0;-4.9274,5.9818,0;-5.1124,6.6642,0;-5.9223,4.2468,0;-6.7897,4.7442,0;-6.6047,4.0617,0;2.2409,4.2507,0;2.2394,5.2507,0;1.2409,4.2492,0;1.2394,5.2492,0;-3.8748,4.8019,0;-4.3723,3.9344,0;-3.5048,3.4369,0;-2.8179,2.1219,0;-3.0099,5.1704,0;3.4908,4.3196,0;
Duplicates	CHEMBL5192475_t0;CHEMBL5192475_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192475_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192475_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192475_t0.sdf