CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195090_t0 (2537762)

Formula C₂₉H₃₀Cl₂N₄O₈

MW 633.48

InChIKey OXKUFZXSPCDICO-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.17

logP 6.7599

PSA 175.65

MR 161.698

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.98198

PM7_Total_Energy_ev -7606.22208

PM7_Electronic_Energy_ev -80177.37748

PM7_Dipole_Debye 8.41683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev -1.508

PM7_COSMO_Area_square_ang 526.85

PM7_COSMO_Volue_cubic_ang 725.32

PM7_Electron_Affinity_ev 1.508

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -5.492

PM7_Electronigativity_ev 5.492

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 3.785399598393574

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

SMILES c1cc(ccc1CC(C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-])NC(=O)c3cc(ccc3OCCNC(=O)OC(C)(C)C)Cl)O

Canonical_SMILES O=C(OC(C)(C)C)NCCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)[N](=O)O)Cc1ccc(cc1)O)Cl

InChI 1/C29H30Cl2N4O8/c1-29(2,3)43-28(39)32-12-13-42-25-11-6-18(30)15-21(25)26(37)34-24(14-17-4-8-20(36)9-5-17)27(38)33-23-10-7-19(35(40)41)16-22(23)31/h4-11,15-16,24,36H,12-14H2,1-3H3,(H,32,39)(H,33,38)(H,34,37)/f/h32-34H

InChI_3D 1S/C29H31Cl2N4O8/c1-29(2,3)43-28(39)32-12-13-42-25-11-6-18(30)15-21(25)26(37)34-24(14-17-4-8-20(36)9-5-17)27(38)33-23-10-7-19(35(40)41)16-22(23)31/h4-11,15-16,24,36H,12-14H2,1-3H3,(H,32,39)(H,33,38)(H,34,37)(H,40,41)/t24-/m0/s1

AuxInfo 1/1/N:22,23,24,1,2,8,4,5,6,3,7,26,27,25,9,10,12,17,14,15,11,18,13,28,16,19,20,21,29,42,43,32,30,31,33,39,35,36,37,34,38,40,41/E:(1,2,3)(4,5)(8,9)(40,41)/F:m/E:m/CRV:35.5/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;d7;;;s9;s1d2;s3;s4d10;s5d6;s7d11;s8d9;s10d13;s11;;;;;;s12;;s26;s20s25;s22s23s24;s13s20;s19s28;s21s26;s14;s33;d19;d20;d21;d33;s15;s16s27;s21s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;s32;s39;/rC:-.8675,.4975,0;.8675,.4975,0;-.006,-5.75,0;-.006,-6.7501,0;-.8675,1.5027,0;.8675,1.5027,0;-4.0013,-2.7537,0;-4.5052,-1.8839,0;-3.0039,-1.0142,0;1.7291,-6.7551,0;-2.5,-1.884,0;;.866,-5.25,0;.8571,-7.2551,0;0,2.0104,0;-3.0013,-2.7493,0;-4.009,-1.0097,0;1.738,-5.75,0;-1.5,-1.884,0;0,-3.75,0;-4.9962,-6.2163,0;-7.495,-7.086,0;-6.4964,-6.0845,0;-6.4935,-8.0845,0;0,-1.75,0;-3.4975,-5.3481,0;-2.9988,-4.4813,0;0,-2.75,0;-6.495,-7.0845,0;.866,-4.25,0;-1,-2.75,0;-3.9962,-6.2148,0;.8527,-8.2551,0;1.7165,-8.7589,0;-1,-1.0179,0;-.866,-4.25,0;-5.4975,-5.351,0;-.0155,-8.7513,0;0,3.0104,0;-2.5,-3.6146,0;-5.495,-7.083,0;-4.5103,-.1444,0;2.6055,-5.2526,0;-1.3001,.2469,0;1.3001,.2469,0;-.4386,-5.4994,0;-.4398,-6.9988,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.25,-3.1874,0;-5.0052,-1.8861,0;-2.7532,-.5815,0;2.1606,-7.0077,0;-7.4943,-7.586,0;-7.4957,-6.586,0;-7.995,-7.0867,0;-5.9964,-6.0838,0;-6.9964,-6.0852,0;-6.4972,-5.5845,0;-5.9935,-8.0838,0;-6.9935,-8.0852,0;-6.4928,-8.5845,0;.5,-1.75,0;-.5,-1.75,0;-3.9309,-5.0987,0;-3.0641,-5.5975,0;-2.5654,-4.7307,0;-3.4321,-4.232,0;.5,-2.75,0;1.299,-4,0;-1.25,-3.183,0;-3.7456,-6.6475,0;-.433,3.2604,0;

Duplicates CHEMBL5195090_t0;CHEMBL5195090_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195090_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195090_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195090_t0.sdf

Formula	C₂₉H₃₀Cl₂N₄O₈
MW	633.48
InChIKey	OXKUFZXSPCDICO-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.17
logP	6.7599
PSA	175.65
MR	161.698
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.98198
PM7_Total_Energy_ev	-7606.22208
PM7_Electronic_Energy_ev	-80177.37748
PM7_Dipole_Debye	8.41683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	-1.508
PM7_COSMO_Area_square_ang	526.85
PM7_COSMO_Volue_cubic_ang	725.32
PM7_Electron_Affinity_ev	1.508
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-5.492
PM7_Electronigativity_ev	5.492
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	3.785399598393574
OPENEYE_Name	~{tert}-butyl ~{N}-[2-[4-chloro-2-[[(1~{S})-2-(2-chloro-4-nitro-anilino)-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]phenoxy]ethyl]carbamate
SMILES	c1cc(ccc1CC(C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-])NC(=O)c3cc(ccc3OCCNC(=O)OC(C)(C)C)Cl)O
Canonical_SMILES	O=C(OC(C)(C)C)NCCOc1ccc(cc1C(=O)N[C@H](C(=O)Nc1ccc(cc1Cl)[N](=O)O)Cc1ccc(cc1)O)Cl
InChI	1/C29H30Cl2N4O8/c1-29(2,3)43-28(39)32-12-13-42-25-11-6-18(30)15-21(25)26(37)34-24(14-17-4-8-20(36)9-5-17)27(38)33-23-10-7-19(35(40)41)16-22(23)31/h4-11,15-16,24,36H,12-14H2,1-3H3,(H,32,39)(H,33,38)(H,34,37)/f/h32-34H
InChI_3D	1S/C29H31Cl2N4O8/c1-29(2,3)43-28(39)32-12-13-42-25-11-6-18(30)15-21(25)26(37)34-24(14-17-4-8-20(36)9-5-17)27(38)33-23-10-7-19(35(40)41)16-22(23)31/h4-11,15-16,24,36H,12-14H2,1-3H3,(H,32,39)(H,33,38)(H,34,37)(H,40,41)/t24-/m0/s1
AuxInfo	1/1/N:22,23,24,1,2,8,4,5,6,3,7,26,27,25,9,10,12,17,14,15,11,18,13,28,16,19,20,21,29,42,43,32,30,31,33,39,35,36,37,34,38,40,41/E:(1,2,3)(4,5)(8,9)(40,41)/F:m/E:m/CRV:35.5/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;d7;;;s9;s1d2;s3;s4d10;s5d6;s7d11;s8d9;s10d13;s11;;;;;;s12;;s26;s20s25;s22s23s24;s13s20;s19s28;s21s26;s14;s33;d19;d20;d21;d33;s15;s16s27;s21s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;s32;s39;/rC:-.8675,.4975,0;.8675,.4975,0;-.006,-5.75,0;-.006,-6.7501,0;-.8675,1.5027,0;.8675,1.5027,0;-4.0013,-2.7537,0;-4.5052,-1.8839,0;-3.0039,-1.0142,0;1.7291,-6.7551,0;-2.5,-1.884,0;;.866,-5.25,0;.8571,-7.2551,0;0,2.0104,0;-3.0013,-2.7493,0;-4.009,-1.0097,0;1.738,-5.75,0;-1.5,-1.884,0;0,-3.75,0;-4.9962,-6.2163,0;-7.495,-7.086,0;-6.4964,-6.0845,0;-6.4935,-8.0845,0;0,-1.75,0;-3.4975,-5.3481,0;-2.9988,-4.4813,0;0,-2.75,0;-6.495,-7.0845,0;.866,-4.25,0;-1,-2.75,0;-3.9962,-6.2148,0;.8527,-8.2551,0;1.7165,-8.7589,0;-1,-1.0179,0;-.866,-4.25,0;-5.4975,-5.351,0;-.0155,-8.7513,0;0,3.0104,0;-2.5,-3.6146,0;-5.495,-7.083,0;-4.5103,-.1444,0;2.6055,-5.2526,0;-1.3001,.2469,0;1.3001,.2469,0;-.4386,-5.4994,0;-.4398,-6.9988,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.25,-3.1874,0;-5.0052,-1.8861,0;-2.7532,-.5815,0;2.1606,-7.0077,0;-7.4943,-7.586,0;-7.4957,-6.586,0;-7.995,-7.0867,0;-5.9964,-6.0838,0;-6.9964,-6.0852,0;-6.4972,-5.5845,0;-5.9935,-8.0838,0;-6.9935,-8.0852,0;-6.4928,-8.5845,0;.5,-1.75,0;-.5,-1.75,0;-3.9309,-5.0987,0;-3.0641,-5.5975,0;-2.5654,-4.7307,0;-3.4321,-4.232,0;.5,-2.75,0;1.299,-4,0;-1.25,-3.183,0;-3.7456,-6.6475,0;-.433,3.2604,0;
Duplicates	CHEMBL5195090_t0;CHEMBL5195090_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195090_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195090_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195090_t0.sdf