CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192929_s0_t0 (2535376)

Formula C₂₃H₁₇Cl₃N₄O₅

MW 535.77

InChIKey SUNWDLGOAHGEJE-BIHGAMHLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.95

logP 6.736

PSA 129.12

MR 132.084

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.94992

PM7_Total_Energy_ev -6073.37073

PM7_Electronic_Energy_ev -51359.54246

PM7_Dipole_Debye 4.25033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -1.532

PM7_COSMO_Area_square_ang 469.8

PM7_COSMO_Volue_cubic_ang 557.83

PM7_Electron_Affinity_ev 1.532

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 7.563

PM7_Global_Hardness_ev 3.7815

PM7_Global_Softness_ev 0.2644453259288642

PM7_Chemical_Potential_ev -5.3135

PM7_Electronigativity_ev 5.3135

PM7_Back_Donation_Energy_ev -0.945375

PM7_Electrophilicity_ev 3.733079763321433

OPENEYE_Name ~{N}-[(1~{S})-2,2,2-trichloro-1-[(3-nitrophenyl)carbamoylamino]ethyl]-9~{H}-xanthene-9-carboxamide

SMILES c1ccc2c(c1)C(c3ccccc3O2)C(=O)NC(C(Cl)(Cl)Cl)NC(=O)Nc4cccc(c4)[N+](=O)[O-]

Canonical_SMILES O=C(N[C@@H](C(Cl)(Cl)Cl)NC(=O)C1c2ccccc2Oc2c1cccc2)Nc1cccc(c1)[N](=O)O

InChI 1/C23H17Cl3N4O5/c24-23(25,26)21(29-22(32)27-13-6-5-7-14(12-13)30(33)34)28-20(31)19-15-8-1-3-10-17(15)35-18-11-4-2-9-16(18)19/h1-12,19,21H,(H,28,31)(H2,27,29,32)/f/h27-29H

InChI_3D 1S/C23H18Cl3N4O5/c24-23(25,26)21(29-22(32)27-13-6-5-7-14(12-13)30(33)34)28-20(31)19-15-8-1-3-10-17(15)35-18-11-4-2-9-16(18)19/h1-12,19,21H,(H,28,31)(H,33,34)(H2,27,29,32)/t21-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,7,10,11,12,15,16,13,14,17,18,21,19,22,20,23,33,34,35,24,25,26,27,29,30,28,31,32/E:(1,2)(3,4)(8,9)(10,11)(15,16)(17,18)(24,25,26)(33,34)/F:m/E:m/CRV:30.5/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOClClClHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s5;s3;s4;;d6;d7;s8d12;d9s12;d10s13;d11s14;;;s13s14s19;;s22;s15s20;s19s22;s20s22;s16;s27;d19;d20;d27;s17s18;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s24;s25;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;1.2141,8.1304,0;.8679,.5079,0;4.3415,.5094,0;1.3958,7.1471,0;1.9807,8.7806,0;.8679,-1.5033,0;4.3422,-1.5068,0;3.1029,7.4574,0;1.7358,0,0;3.4735,.0022,0;2.3363,6.8072,0;2.929,8.4474,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.4712,1.843,0;1.7501,5.1774,0;2.6012,.5067,0;1.1639,3.5476,0;.5182,4.3111,0;2.5137,5.8231,0;1.8097,2.784,0;1.9275,4.1933,0;3.6917,9.0942,0;3.5128,10.0781,0;.4871,1.6656,0;.8091,5.5158,0;4.6331,8.7571,0;2.6038,-1.5046,0;-.2453,3.6654,0;1.2818,4.9568,0;-.1275,5.0747,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.7431,8.2983,0;.8679,1.0079,0;4.3406,1.0094,0;1.0145,6.8236,0;1.8898,9.2723,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.5732,7.2875,0;2.922,.8902,0;.7822,3.2247,0;2.9842,5.6539,0;2.3017,2.8727,0;2.398,4.024,0;

Duplicates CHEMBL5192929_s0_t0;CHEMBL5192929_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192929_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192929_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192929_s0_t0.sdf

Formula	C₂₃H₁₇Cl₃N₄O₅
MW	535.77
InChIKey	SUNWDLGOAHGEJE-BIHGAMHLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.95
logP	6.736
PSA	129.12
MR	132.084
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.94992
PM7_Total_Energy_ev	-6073.37073
PM7_Electronic_Energy_ev	-51359.54246
PM7_Dipole_Debye	4.25033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-1.532
PM7_COSMO_Area_square_ang	469.8
PM7_COSMO_Volue_cubic_ang	557.83
PM7_Electron_Affinity_ev	1.532
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	7.563
PM7_Global_Hardness_ev	3.7815
PM7_Global_Softness_ev	0.2644453259288642
PM7_Chemical_Potential_ev	-5.3135
PM7_Electronigativity_ev	5.3135
PM7_Back_Donation_Energy_ev	-0.945375
PM7_Electrophilicity_ev	3.733079763321433
OPENEYE_Name	~{N}-[(1~{S})-2,2,2-trichloro-1-[(3-nitrophenyl)carbamoylamino]ethyl]-9~{H}-xanthene-9-carboxamide
SMILES	c1ccc2c(c1)C(c3ccccc3O2)C(=O)NC(C(Cl)(Cl)Cl)NC(=O)Nc4cccc(c4)[N+](=O)[O-]
Canonical_SMILES	O=C(N[C@@H](C(Cl)(Cl)Cl)NC(=O)C1c2ccccc2Oc2c1cccc2)Nc1cccc(c1)[N](=O)O
InChI	1/C23H17Cl3N4O5/c24-23(25,26)21(29-22(32)27-13-6-5-7-14(12-13)30(33)34)28-20(31)19-15-8-1-3-10-17(15)35-18-11-4-2-9-16(18)19/h1-12,19,21H,(H,28,31)(H2,27,29,32)/f/h27-29H
InChI_3D	1S/C23H18Cl3N4O5/c24-23(25,26)21(29-22(32)27-13-6-5-7-14(12-13)30(33)34)28-20(31)19-15-8-1-3-10-17(15)35-18-11-4-2-9-16(18)19/h1-12,19,21H,(H,28,31)(H,33,34)(H2,27,29,32)/t21-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,7,10,11,12,15,16,13,14,17,18,21,19,22,20,23,33,34,35,24,25,26,27,29,30,28,31,32/E:(1,2)(3,4)(8,9)(10,11)(15,16)(17,18)(24,25,26)(33,34)/F:m/E:m/CRV:30.5/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOClClClHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s5;s3;s4;;d6;d7;s8d12;d9s12;d10s13;d11s14;;;s13s14s19;;s22;s15s20;s19s22;s20s22;s16;s27;d19;d20;d27;s17s18;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s24;s25;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;1.2141,8.1304,0;.8679,.5079,0;4.3415,.5094,0;1.3958,7.1471,0;1.9807,8.7806,0;.8679,-1.5033,0;4.3422,-1.5068,0;3.1029,7.4574,0;1.7358,0,0;3.4735,.0022,0;2.3363,6.8072,0;2.929,8.4474,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.4712,1.843,0;1.7501,5.1774,0;2.6012,.5067,0;1.1639,3.5476,0;.5182,4.3111,0;2.5137,5.8231,0;1.8097,2.784,0;1.9275,4.1933,0;3.6917,9.0942,0;3.5128,10.0781,0;.4871,1.6656,0;.8091,5.5158,0;4.6331,8.7571,0;2.6038,-1.5046,0;-.2453,3.6654,0;1.2818,4.9568,0;-.1275,5.0747,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.7431,8.2983,0;.8679,1.0079,0;4.3406,1.0094,0;1.0145,6.8236,0;1.8898,9.2723,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.5732,7.2875,0;2.922,.8902,0;.7822,3.2247,0;2.9842,5.6539,0;2.3017,2.8727,0;2.398,4.024,0;
Duplicates	CHEMBL5192929_s0_t0;CHEMBL5192929_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192929_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192929_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192929_s0_t0.sdf