CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195822_p0_t0 (2538558)

Formula C₂₇H₃₃N₃O₆

MW 495.57

InChIKey CYAQNCKMTYCMOB-TVBGBDJRNA-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 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 5.4096

PSA 137.32

MR 137.456

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.46501

PM7_Total_Energy_ev -6089.5539

PM7_Electronic_Energy_ev -57588.14329

PM7_Dipole_Debye 6.32178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev -1.386

PM7_COSMO_Area_square_ang 503.39

PM7_COSMO_Volue_cubic_ang 609.03

PM7_Electron_Affinity_ev 1.386

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -5.433

PM7_Electronigativity_ev 5.433

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 3.646835804299481

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

SMILES c1ccc(cc1)c2ccc(c(c2)[N+](=O)[O-])CNC3CC(=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)NCc1ccc(cc1[N](=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/h29,32H

InChI_3D 1S/C27H34N3O6/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)(H,34,35)/t23-,25+,26+/m0/s1

AuxInfo 1/1/N:22,23,21,25,26,1,2,3,4,5,6,7,17,8,13,24,16,9,10,11,14,27,19,12,18,20,15,29,28,30,33,32,35,31,34,36/E:(1,2)(4,5)(7,8)(9,10)(32,33)(34,35)/F:22,23,21,25,26,1,2,3,4,5,6,7,17,8,13,24,16,9,10,11,14,27,19,12,18,20,15,29,28,30,33,35,32,31,34,36/E:(1,2)(4,5)(7,8)(9,10)(34,35)/CRV:30.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s7;s8d11;;d13;s14;;s14;s13;s17;s18s19;s16;;;s11;s22;s23;s25s26;s16s20;s19s24;s12;s30;d15;d16;d30;s15;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;s29;s35;/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;2.2324,9.7612,0;2.8665,8.988,0;3.8528,9.1534,0;-1.4937,9.0549,0;2.5194,8.0502,0;1.241,9.595,0;1.5281,7.8839,0;.8838,8.6554,0;-2.3546,9.5638,0;-.7305,12.3654,0;3.2693,12.3242,0;.0043,6.0155,0;.2694,12.3551,0;2.2693,12.3345,0;1.2694,12.3448,0;-.6226,9.546,0;.0087,7.0155,0;-1.7396,5.0207,0;-1.7381,6.0207,0;4.2026,10.0902,0;-1.504,8.055,0;-2.6063,4.5219,0;4.4891,8.3821,0;1.2591,11.3449,0;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;2.408,10.2294,0;2.5157,7.5502,0;3.0113,7.9602,0;.7497,9.6878,0;1.6961,7.4129,0;.56,8.2744,0;-2.609,9.1334,0;-2.1001,9.9942,0;-2.785,9.8183,0;-.7254,12.8654,0;-.7357,11.8654,0;-1.2305,12.3706,0;3.2641,11.8242,0;3.2744,12.8242,0;3.7692,12.3191,0;-.4957,6.0177,0;.5043,6.0133,0;.2643,11.8551,0;.2746,12.8551,0;2.2745,12.8345,0;2.2642,11.8345,0;1.2745,12.8448,0;-.6175,10.046,0;-.4232,7.2674,0;4.9823,8.4648,0;

Duplicates CHEMBL5195822_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195822_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195822_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195822_p0_t0.sdf

Formula	C₂₇H₃₃N₃O₆
MW	495.57
InChIKey	CYAQNCKMTYCMOB-TVBGBDJRNA-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	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	5.4096
PSA	137.32
MR	137.456
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.46501
PM7_Total_Energy_ev	-6089.5539
PM7_Electronic_Energy_ev	-57588.14329
PM7_Dipole_Debye	6.32178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	-1.386
PM7_COSMO_Area_square_ang	503.39
PM7_COSMO_Volue_cubic_ang	609.03
PM7_Electron_Affinity_ev	1.386
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-5.433
PM7_Electronigativity_ev	5.433
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	3.646835804299481
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-[(2-nitro-4-phenyl-phenyl)methylamino]cyclohexene-1-carboxylic acid
SMILES	c1ccc(cc1)c2ccc(c(c2)[N+](=O)[O-])CNC3CC(=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)NCc1ccc(cc1[N](=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/h29,32H
InChI_3D	1S/C27H34N3O6/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)(H,34,35)/t23-,25+,26+/m0/s1
AuxInfo	1/1/N:22,23,21,25,26,1,2,3,4,5,6,7,17,8,13,24,16,9,10,11,14,27,19,12,18,20,15,29,28,30,33,32,35,31,34,36/E:(1,2)(4,5)(7,8)(9,10)(32,33)(34,35)/F:22,23,21,25,26,1,2,3,4,5,6,7,17,8,13,24,16,9,10,11,14,27,19,12,18,20,15,29,28,30,33,35,32,31,34,36/E:(1,2)(4,5)(7,8)(9,10)(34,35)/CRV:30.5/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s7;s8d11;;d13;s14;;s14;s13;s17;s18s19;s16;;;s11;s22;s23;s25s26;s16s20;s19s24;s12;s30;d15;d16;d30;s15;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;s29;s35;/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;2.2324,9.7612,0;2.8665,8.988,0;3.8528,9.1534,0;-1.4937,9.0549,0;2.5194,8.0502,0;1.241,9.595,0;1.5281,7.8839,0;.8838,8.6554,0;-2.3546,9.5638,0;-.7305,12.3654,0;3.2693,12.3242,0;.0043,6.0155,0;.2694,12.3551,0;2.2693,12.3345,0;1.2694,12.3448,0;-.6226,9.546,0;.0087,7.0155,0;-1.7396,5.0207,0;-1.7381,6.0207,0;4.2026,10.0902,0;-1.504,8.055,0;-2.6063,4.5219,0;4.4891,8.3821,0;1.2591,11.3449,0;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;2.408,10.2294,0;2.5157,7.5502,0;3.0113,7.9602,0;.7497,9.6878,0;1.6961,7.4129,0;.56,8.2744,0;-2.609,9.1334,0;-2.1001,9.9942,0;-2.785,9.8183,0;-.7254,12.8654,0;-.7357,11.8654,0;-1.2305,12.3706,0;3.2641,11.8242,0;3.2744,12.8242,0;3.7692,12.3191,0;-.4957,6.0177,0;.5043,6.0133,0;.2643,11.8551,0;.2746,12.8551,0;2.2745,12.8345,0;2.2642,11.8345,0;1.2745,12.8448,0;-.6175,10.046,0;-.4232,7.2674,0;4.9823,8.4648,0;
Duplicates	CHEMBL5195822_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195822_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195822_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195822_p0_t0.sdf