CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195822_p0_t1 (2538559)

Formula C₂₇H₃₃N₃O₆

MW 495.57

InChIKey CYAQNCKMTYCMOB-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.1011

PSA 138.06

MR 140.294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.59885

PM7_Total_Energy_ev -6087.91775

PM7_Electronic_Energy_ev -57620.1449

PM7_Dipole_Debye 22.07659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.678

PM7_LUMO_Energy_ev -2.377

PM7_COSMO_Area_square_ang 504.59

PM7_COSMO_Volue_cubic_ang 605.69

PM7_Electron_Affinity_ev 2.377

PM7_Ionization_Energy_ev 7.678

PM7_Energy_Gap_ev 5.301

PM7_Global_Hardness_ev 2.6505

PM7_Global_Softness_ev 0.3772873042822109

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -0.662625

PM7_Electrophilicity_ev 4.768110969628372

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[(2-nitro-4-phenyl-phenyl)methylammonio]cyclohexene-1-carboxylate

SMILES c1ccc(cc1)c2ccc(c(c2)N(=O)=O)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-]

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1ccc(cc1N(=O)=O)c1ccccc1)C(=O)O)CC

InChI 1/C27H33N3O6/c1-4-22(5-2)36-25-15-21(27(32)33)13-23(26(25)29-17(3)31)28-16-20-12-11-19(14-24(20)30(34)35)18-9-7-6-8-10-18/h6-12,14-15,22-23,25-26,28H,4-5,13,16H2,1-3H3,(H,29,31)(H,32,33)/f/h28-29H

InChI_3D 1S/C27H33N3O6/c1-4-22(5-2)36-25-15-21(27(32)33)13-23(26(25)29-17(3)31)28-16-20-12-11-19(14-24(20)30(34)35)18-9-7-6-8-10-18/h6-12,14-15,22-23,25-26,28H,4-5,13,16H2,1-3H3,(H,29,31)(H,32,33)/p+1/t23-,25+,26+/m0/s1

AuxInfo 1/1/N:22,23,21,25,26,1,2,3,4,5,6,7,17,8,13,24,16,9,10,11,14,27,20,12,18,19,15,30,28,29,33,31,32,34,35,36/E:(1,2)(4,5)(7,8)(9,10)(32,33)(34,35)/F:m/E:m/CRV:30.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s7;s8d11;;d13;s14;;s14;s13;s18;s17s19;s16;;;s11;s22;s23;s25s26;s16s19;s12;s20s24;s15;d15;d16;d29;d29;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,3.5117,0;.8697,4.5117,0;-.8698,3.5143,0;0,2.0104,0;0,3.0104,0;-.0001,5.0156,0;-.8743,4.5194,0;-1.2721,10.3087,0;-1.6192,9.3708,0;-2.6046,9.201,0;1.2252,8.2125,0;-.9749,8.5992,0;-.2874,10.4828,0;.3569,9.7112,0;.0164,8.7655,0;2.0919,7.7138,0;1.0988,13.5879,0;3.4617,11.4863,0;.0043,6.0155,0;1.5975,12.7211,0;2.5949,10.9876,0;2.0962,11.8543,0;1.2237,9.2125,0;-1.7396,5.0207,0;.0087,7.0155,0;-3.2444,9.9696,0;-2.9503,8.2627,0;.3599,7.7112,0;-1.7381,6.0207,0;-2.6063,4.5219,0;1.2295,11.3556,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,3.261,0;1.3034,4.7604,0;-1.3024,3.2636,0;-1.5926,10.6925,0;-1.409,8.3511,0;-.8069,8.1283,0;-.4581,10.9528,0;.6785,10.0941,0;.5087,8.6785,0;1.8426,7.2804,0;2.3413,8.1472,0;2.5253,7.4645,0;1.5321,13.8372,0;.6654,13.3385,0;.8494,14.0212,0;3.7111,11.0529,0;3.2123,11.9197,0;3.8951,11.7357,0;.5043,6.0133,0;-.4957,6.0177,0;1.1641,12.4717,0;2.0309,12.9705,0;2.8443,10.5542,0;2.1616,10.7382,0;2.5296,12.1037,0;1.6563,9.4632,0;-.4913,7.0177,0;.5087,7.0133,0;

Duplicates CHEMBL5195822_p0_t1;CHEMBL5195822_p7_t0;CHEMBL5195822_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195822_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195822_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195822_p0_t1.sdf

Formula	C₂₇H₃₃N₃O₆
MW	495.57
InChIKey	CYAQNCKMTYCMOB-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.1011
PSA	138.06
MR	140.294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.59885
PM7_Total_Energy_ev	-6087.91775
PM7_Electronic_Energy_ev	-57620.1449
PM7_Dipole_Debye	22.07659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.678
PM7_LUMO_Energy_ev	-2.377
PM7_COSMO_Area_square_ang	504.59
PM7_COSMO_Volue_cubic_ang	605.69
PM7_Electron_Affinity_ev	2.377
PM7_Ionization_Energy_ev	7.678
PM7_Energy_Gap_ev	5.301
PM7_Global_Hardness_ev	2.6505
PM7_Global_Softness_ev	0.3772873042822109
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-0.662625
PM7_Electrophilicity_ev	4.768110969628372
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[(2-nitro-4-phenyl-phenyl)methylammonio]cyclohexene-1-carboxylate
SMILES	c1ccc(cc1)c2ccc(c(c2)N(=O)=O)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-]
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1ccc(cc1N(=O)=O)c1ccccc1)C(=O)O)CC
InChI	1/C27H33N3O6/c1-4-22(5-2)36-25-15-21(27(32)33)13-23(26(25)29-17(3)31)28-16-20-12-11-19(14-24(20)30(34)35)18-9-7-6-8-10-18/h6-12,14-15,22-23,25-26,28H,4-5,13,16H2,1-3H3,(H,29,31)(H,32,33)/f/h28-29H
InChI_3D	1S/C27H33N3O6/c1-4-22(5-2)36-25-15-21(27(32)33)13-23(26(25)29-17(3)31)28-16-20-12-11-19(14-24(20)30(34)35)18-9-7-6-8-10-18/h6-12,14-15,22-23,25-26,28H,4-5,13,16H2,1-3H3,(H,29,31)(H,32,33)/p+1/t23-,25+,26+/m0/s1
AuxInfo	1/1/N:22,23,21,25,26,1,2,3,4,5,6,7,17,8,13,24,16,9,10,11,14,27,20,12,18,19,15,30,28,29,33,31,32,34,35,36/E:(1,2)(4,5)(7,8)(9,10)(32,33)(34,35)/F:m/E:m/CRV:30.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s7;s8d11;;d13;s14;;s14;s13;s18;s17s19;s16;;;s11;s22;s23;s25s26;s16s19;s12;s20s24;s15;d15;d16;d29;d29;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,3.5117,0;.8697,4.5117,0;-.8698,3.5143,0;0,2.0104,0;0,3.0104,0;-.0001,5.0156,0;-.8743,4.5194,0;-1.2721,10.3087,0;-1.6192,9.3708,0;-2.6046,9.201,0;1.2252,8.2125,0;-.9749,8.5992,0;-.2874,10.4828,0;.3569,9.7112,0;.0164,8.7655,0;2.0919,7.7138,0;1.0988,13.5879,0;3.4617,11.4863,0;.0043,6.0155,0;1.5975,12.7211,0;2.5949,10.9876,0;2.0962,11.8543,0;1.2237,9.2125,0;-1.7396,5.0207,0;.0087,7.0155,0;-3.2444,9.9696,0;-2.9503,8.2627,0;.3599,7.7112,0;-1.7381,6.0207,0;-2.6063,4.5219,0;1.2295,11.3556,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,3.261,0;1.3034,4.7604,0;-1.3024,3.2636,0;-1.5926,10.6925,0;-1.409,8.3511,0;-.8069,8.1283,0;-.4581,10.9528,0;.6785,10.0941,0;.5087,8.6785,0;1.8426,7.2804,0;2.3413,8.1472,0;2.5253,7.4645,0;1.5321,13.8372,0;.6654,13.3385,0;.8494,14.0212,0;3.7111,11.0529,0;3.2123,11.9197,0;3.8951,11.7357,0;.5043,6.0133,0;-.4957,6.0177,0;1.1641,12.4717,0;2.0309,12.9705,0;2.8443,10.5542,0;2.1616,10.7382,0;2.5296,12.1037,0;1.6563,9.4632,0;-.4913,7.0177,0;.5087,7.0133,0;
Duplicates	CHEMBL5195822_p0_t1;CHEMBL5195822_p7_t0;CHEMBL5195822_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195822_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195822_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195822_p0_t1.sdf