CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191716_t0 (2534048)

Formula C₂₅H₃₀Cl₂N₄O₇

MW 569.44

InChIKey ADYWKRWTMDIIIB-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 15

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 3.25

logP 6.3251

PSA 155.42

MR 144.764

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.00712

PM7_Total_Energy_ev -6819.594

PM7_Electronic_Energy_ev -66667.61481

PM7_Dipole_Debye 4.50429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.595

PM7_LUMO_Energy_ev -1.749

PM7_COSMO_Area_square_ang 516.37

PM7_COSMO_Volue_cubic_ang 652.52

PM7_Electron_Affinity_ev 1.749

PM7_Ionization_Energy_ev 9.595

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -5.672

PM7_Electronigativity_ev 5.672

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 4.100380321182768

OPENEYE_Name isobutyl ~{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)OCC(C)C)Cl)Cl)[N+](=O)[O-]

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

InChI 1/C25H30Cl2N4O7/c1-14(2)13-38-25(34)28-9-10-37-21-8-5-16(26)11-18(21)23(32)30-22(15(3)4)24(33)29-20-7-6-17(31(35)36)12-19(20)27/h5-8,11-12,14-15,22H,9-10,13H2,1-4H3,(H,28,34)(H,29,33)(H,30,32)/f/h28-30H

InChI_3D 1S/C25H31Cl2N4O7/c1-14(2)13-38-25(34)28-9-10-37-21-8-5-16(26)11-18(21)23(32)30-22(15(3)4)24(33)29-20-7-6-17(31(35)36)12-19(20)27/h5-8,11-12,14-15,22H,9-10,13H2,1-4H3,(H,28,34)(H,29,33)(H,30,32)(H,35,36)/t22-/m0/s1

AuxInfo 1/1/N:16,17,18,19,4,2,1,3,20,21,5,6,22,24,25,11,9,7,12,8,10,23,13,14,15,37,38,28,26,27,29,31,32,33,30,34,35,36/E:(1,2)(3,4)(35,36)/F:m/E:m/CRV:31.5/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;;;;;;;s20;;s14;s16s17s22;s18s19s23;s8s14;s13s23;s15s20;s9;s29;d13;d14;d15;d29;s10s21;s15s22;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;/rC:-.8675,.4975,0;;-5.4606,-1.4743,0;-4.9567,-2.344,0;-3.4555,-1.4743,0;.8675,1.5027,0;-3.9594,-.6045,0;-.8675,1.5027,0;.8675,.4975,0;-4.9594,-.6089,0;-3.9516,-2.3485,0;0,2.0104,0;-3.4619,.263,0;-2.5995,1.4976,0;-8.962,1.1171,0;-8.6006,4.2158,0;-9.9672,4.5797,0;-3.8371,3.36,0;-5.202,2.9899,0;-7.4607,.2534,0;-6.4607,.2549,0;-8.9646,2.8492,0;-3.467,1.995,0;-9.4659,3.7145,0;-4.3345,2.4925,0;-1.735,2.0001,0;-3.9645,1.1275,0;-8.4607,.2519,0;1.7328,-.0038,0;2.5995,.495,0;-2.4619,.2659,0;-2.5966,.4976,0;-9.962,1.1156,0;1.7313,-1.0038,0;-5.4607,.2564,0;-8.4633,1.9839,0;-3.4503,-3.2137,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-5.9606,-1.4743,0;-5.2073,-2.7767,0;-2.9555,-1.4721,0;1.3012,1.7514,0;-8.35,3.7831,0;-8.8513,4.6484,0;-8.168,4.4664,0;-10.3998,4.3291,0;-9.5345,4.8304,0;-10.2178,5.0124,0;-4.2708,3.6087,0;-3.4033,3.1113,0;-3.5884,3.7937,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-5.6358,3.2386,0;-7.4599,-.2466,0;-7.4614,.7534,0;-6.4614,.7549,0;-6.4599,-.2451,0;-9.3972,2.5985,0;-8.5319,3.0998,0;-3.2183,2.4288,0;-9.8985,3.4638,0;-4.5833,2.0587,0;-1.7365,2.5001,0;-4.4645,1.1261,0;-8.71,-.1815,0;

Duplicates CHEMBL5191716_t0;CHEMBL5191716_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191716_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191716_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191716_t0.sdf

Formula	C₂₅H₃₀Cl₂N₄O₇
MW	569.44
InChIKey	ADYWKRWTMDIIIB-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	15
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	3.25
logP	6.3251
PSA	155.42
MR	144.764
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.00712
PM7_Total_Energy_ev	-6819.594
PM7_Electronic_Energy_ev	-66667.61481
PM7_Dipole_Debye	4.50429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.595
PM7_LUMO_Energy_ev	-1.749
PM7_COSMO_Area_square_ang	516.37
PM7_COSMO_Volue_cubic_ang	652.52
PM7_Electron_Affinity_ev	1.749
PM7_Ionization_Energy_ev	9.595
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-5.672
PM7_Electronigativity_ev	5.672
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	4.100380321182768
OPENEYE_Name	isobutyl ~{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)OCC(C)C)Cl)Cl)[N+](=O)[O-]
Canonical_SMILES	CC(COC(=O)NCCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)[N](=O)O)C(C)C)Cl)C
InChI	1/C25H30Cl2N4O7/c1-14(2)13-38-25(34)28-9-10-37-21-8-5-16(26)11-18(21)23(32)30-22(15(3)4)24(33)29-20-7-6-17(31(35)36)12-19(20)27/h5-8,11-12,14-15,22H,9-10,13H2,1-4H3,(H,28,34)(H,29,33)(H,30,32)/f/h28-30H
InChI_3D	1S/C25H31Cl2N4O7/c1-14(2)13-38-25(34)28-9-10-37-21-8-5-16(26)11-18(21)23(32)30-22(15(3)4)24(33)29-20-7-6-17(31(35)36)12-19(20)27/h5-8,11-12,14-15,22H,9-10,13H2,1-4H3,(H,28,34)(H,29,33)(H,30,32)(H,35,36)/t22-/m0/s1
AuxInfo	1/1/N:16,17,18,19,4,2,1,3,20,21,5,6,22,24,25,11,9,7,12,8,10,23,13,14,15,37,38,28,26,27,29,31,32,33,30,34,35,36/E:(1,2)(3,4)(35,36)/F:m/E:m/CRV:31.5/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1;s2d6;s3d7;s4d5;s6d8;s7;;;;;;;;s20;;s14;s16s17s22;s18s19s23;s8s14;s13s23;s15s20;s9;s29;d13;d14;d15;d29;s10s21;s15s22;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;/rC:-.8675,.4975,0;;-5.4606,-1.4743,0;-4.9567,-2.344,0;-3.4555,-1.4743,0;.8675,1.5027,0;-3.9594,-.6045,0;-.8675,1.5027,0;.8675,.4975,0;-4.9594,-.6089,0;-3.9516,-2.3485,0;0,2.0104,0;-3.4619,.263,0;-2.5995,1.4976,0;-8.962,1.1171,0;-8.6006,4.2158,0;-9.9672,4.5797,0;-3.8371,3.36,0;-5.202,2.9899,0;-7.4607,.2534,0;-6.4607,.2549,0;-8.9646,2.8492,0;-3.467,1.995,0;-9.4659,3.7145,0;-4.3345,2.4925,0;-1.735,2.0001,0;-3.9645,1.1275,0;-8.4607,.2519,0;1.7328,-.0038,0;2.5995,.495,0;-2.4619,.2659,0;-2.5966,.4976,0;-9.962,1.1156,0;1.7313,-1.0038,0;-5.4607,.2564,0;-8.4633,1.9839,0;-3.4503,-3.2137,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-5.9606,-1.4743,0;-5.2073,-2.7767,0;-2.9555,-1.4721,0;1.3012,1.7514,0;-8.35,3.7831,0;-8.8513,4.6484,0;-8.168,4.4664,0;-10.3998,4.3291,0;-9.5345,4.8304,0;-10.2178,5.0124,0;-4.2708,3.6087,0;-3.4033,3.1113,0;-3.5884,3.7937,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-5.6358,3.2386,0;-7.4599,-.2466,0;-7.4614,.7534,0;-6.4614,.7549,0;-6.4599,-.2451,0;-9.3972,2.5985,0;-8.5319,3.0998,0;-3.2183,2.4288,0;-9.8985,3.4638,0;-4.5833,2.0587,0;-1.7365,2.5001,0;-4.4645,1.1261,0;-8.71,-.1815,0;
Duplicates	CHEMBL5191716_t0;CHEMBL5191716_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191716_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191716_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191716_t0.sdf