CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197037_s0_p7 (2539891)

Formula C₂₈H₃₉N₄O₄

MW 495.64

InChIKey FJHFGQQIKOQYDG-YDUQFPHDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 18

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 3.6

PSA 92.18

MR 142.151

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.83533

PM7_Total_Energy_ev -5883.8097

PM7_Electronic_Energy_ev -64015.22244

PM7_Dipole_Debye 14.84106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.815

PM7_LUMO_Energy_ev -3.554

PM7_COSMO_Area_square_ang 448.26

PM7_COSMO_Volue_cubic_ang 653.18

PM7_Electron_Affinity_ev 3.554

PM7_Ionization_Energy_ev 10.815

PM7_Energy_Gap_ev 7.261

PM7_Global_Hardness_ev 3.6305

PM7_Global_Softness_ev 0.27544415369783776

PM7_Chemical_Potential_ev -7.1845

PM7_Electronigativity_ev 7.1845

PM7_Back_Donation_Energy_ev -0.907625

PM7_Electrophilicity_ev 7.108805984024239

OPENEYE_Name (~{R})-2-[[(8-anilino-8-oxo-octanoyl)amino]oxycarbonyl-methyl-amino]ethyl-methyl-[(1~{R},2~{S})-2-phenylcyclopropyl]ammonium

SMILES c1ccc(cc1)C2CC2[NH+](C)CCN(C(=O)ONC(=O)CCCCCCC(=O)Nc3ccccc3)C

Canonical_SMILES O=C(NOC(=O)N(CC[N@H+]([C@@H]1C[C@H]1c1ccccc1)C)C)CCCCCCC(=O)Nc1ccccc1

InChI 1/C28H38N4O4/c1-31(25-21-24(25)22-13-7-5-8-14-22)19-20-32(2)28(35)36-30-27(34)18-12-4-3-11-17-26(33)29-23-15-9-6-10-16-23/h5-10,13-16,24-25H,3-4,11-12,17-21H2,1-2H3,(H,29,33)(H,30,34)/p+1/fC28H39N4O4/h29-31H/q+1

InChI_3D 1S/C28H38N4O4/c1-31(25-21-24(25)22-13-7-5-8-14-22)19-20-32(2)28(35)36-30-27(34)18-12-4-3-11-17-26(33)29-23-15-9-6-10-16-23/h5-10,13-16,24-25H,3-4,11-12,17-21H2,1-2H3,(H,29,33)(H,30,34)/p+1/t24-,25+/m0/s1

AuxInfo 1/1/N:20,19,25,26,1,2,3,4,5,6,23,24,7,8,9,10,21,22,28,27,16,11,12,17,18,13,14,15,29,30,32,31,33,34,35,36/E:(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11s16;s16s17;;;s13;s14;s21;s22;s23;s24s25;;s27;s12s13;s14;s15s19s27;s18s20s28;d13;d14;d15;s15s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s32;/rC:;14.8597,-3.8061,0;-.8675,.4975,0;.8675,.4975,0;14.8616,-2.8061,0;13.9957,-4.3096,0;-.8675,1.5027,0;.8675,1.5027,0;13.9905,-2.3044,0;13.1246,-3.8079,0;0,2.0104,0;13.1176,-2.8028,0;12.2499,-1.3038,0;6.184,2.1897,0;5.3152,4.6887,0;.3413,3.9503,0;0,3.0104,0;.9867,3.184,0;4.4476,6.1878,0;2.3531,2.8195,0;11.3834,-.8047,0;7.0505,1.6906,0;10.5168,-.3056,0;7.9171,1.1915,0;9.6502,.1934,0;8.7837,.6925,0;3.5832,4.6868,0;2.7177,4.1859,0;12.251,-2.3038,0;6.1829,3.1897,0;4.4487,5.1878,0;1.8522,3.685,0;13.1154,-.8028,0;5.3185,1.6887,0;6.1807,5.1897,0;5.3163,3.6887,0;0,-.5,0;15.293,-4.0557,0;-1.3001,.2469,0;1.3001,.2469,0;15.2947,-2.5563,0;13.997,-4.8096,0;-1.3012,1.7514,0;1.3012,1.7514,0;13.9914,-1.8044,0;12.6926,-4.0597,0;-.0919,4.1999,0;.6622,4.3338,0;-.4924,3.097,0;1.1579,2.7142,0;4.9476,6.1883,0;3.9476,6.1872,0;4.447,6.6878,0;1.9204,2.569,0;2.7859,3.0699,0;2.6036,2.3867,0;11.6329,-.3714,0;11.1338,-1.238,0;6.801,1.2573,0;7.3001,2.1239,0;10.7663,.1276,0;10.2673,-.7389,0;7.6676,.7583,0;8.1666,1.6248,0;9.8998,.6267,0;9.4007,-.2399,0;8.5341,.2592,0;9.0332,1.1258,0;3.3327,5.1196,0;3.8336,4.2541,0;2.4672,4.6186,0;2.9682,3.7532,0;11.8183,-2.5542,0;6.6156,3.4401,0;1.6017,4.1177,0;

Duplicates CHEMBL5197037_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197037_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197037_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197037_s0_p7.sdf

Formula	C₂₈H₃₉N₄O₄
MW	495.64
InChIKey	FJHFGQQIKOQYDG-YDUQFPHDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	18
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	3.6
PSA	92.18
MR	142.151
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.83533
PM7_Total_Energy_ev	-5883.8097
PM7_Electronic_Energy_ev	-64015.22244
PM7_Dipole_Debye	14.84106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.815
PM7_LUMO_Energy_ev	-3.554
PM7_COSMO_Area_square_ang	448.26
PM7_COSMO_Volue_cubic_ang	653.18
PM7_Electron_Affinity_ev	3.554
PM7_Ionization_Energy_ev	10.815
PM7_Energy_Gap_ev	7.261
PM7_Global_Hardness_ev	3.6305
PM7_Global_Softness_ev	0.27544415369783776
PM7_Chemical_Potential_ev	-7.1845
PM7_Electronigativity_ev	7.1845
PM7_Back_Donation_Energy_ev	-0.907625
PM7_Electrophilicity_ev	7.108805984024239
OPENEYE_Name	(~{R})-2-[[(8-anilino-8-oxo-octanoyl)amino]oxycarbonyl-methyl-amino]ethyl-methyl-[(1~{R},2~{S})-2-phenylcyclopropyl]ammonium
SMILES	c1ccc(cc1)C2CC2[NH+](C)CCN(C(=O)ONC(=O)CCCCCCC(=O)Nc3ccccc3)C
Canonical_SMILES	O=C(NOC(=O)N(CC[N@H+]([C@@H]1C[C@H]1c1ccccc1)C)C)CCCCCCC(=O)Nc1ccccc1
InChI	1/C28H38N4O4/c1-31(25-21-24(25)22-13-7-5-8-14-22)19-20-32(2)28(35)36-30-27(34)18-12-4-3-11-17-26(33)29-23-15-9-6-10-16-23/h5-10,13-16,24-25H,3-4,11-12,17-21H2,1-2H3,(H,29,33)(H,30,34)/p+1/fC28H39N4O4/h29-31H/q+1
InChI_3D	1S/C28H38N4O4/c1-31(25-21-24(25)22-13-7-5-8-14-22)19-20-32(2)28(35)36-30-27(34)18-12-4-3-11-17-26(33)29-23-15-9-6-10-16-23/h5-10,13-16,24-25H,3-4,11-12,17-21H2,1-2H3,(H,29,33)(H,30,34)/p+1/t24-,25+/m0/s1
AuxInfo	1/1/N:20,19,25,26,1,2,3,4,5,6,23,24,7,8,9,10,21,22,28,27,16,11,12,17,18,13,14,15,29,30,32,31,33,34,35,36/E:(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11s16;s16s17;;;s13;s14;s21;s22;s23;s24s25;;s27;s12s13;s14;s15s19s27;s18s20s28;d13;d14;d15;s15s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s32;/rC:;14.8597,-3.8061,0;-.8675,.4975,0;.8675,.4975,0;14.8616,-2.8061,0;13.9957,-4.3096,0;-.8675,1.5027,0;.8675,1.5027,0;13.9905,-2.3044,0;13.1246,-3.8079,0;0,2.0104,0;13.1176,-2.8028,0;12.2499,-1.3038,0;6.184,2.1897,0;5.3152,4.6887,0;.3413,3.9503,0;0,3.0104,0;.9867,3.184,0;4.4476,6.1878,0;2.3531,2.8195,0;11.3834,-.8047,0;7.0505,1.6906,0;10.5168,-.3056,0;7.9171,1.1915,0;9.6502,.1934,0;8.7837,.6925,0;3.5832,4.6868,0;2.7177,4.1859,0;12.251,-2.3038,0;6.1829,3.1897,0;4.4487,5.1878,0;1.8522,3.685,0;13.1154,-.8028,0;5.3185,1.6887,0;6.1807,5.1897,0;5.3163,3.6887,0;0,-.5,0;15.293,-4.0557,0;-1.3001,.2469,0;1.3001,.2469,0;15.2947,-2.5563,0;13.997,-4.8096,0;-1.3012,1.7514,0;1.3012,1.7514,0;13.9914,-1.8044,0;12.6926,-4.0597,0;-.0919,4.1999,0;.6622,4.3338,0;-.4924,3.097,0;1.1579,2.7142,0;4.9476,6.1883,0;3.9476,6.1872,0;4.447,6.6878,0;1.9204,2.569,0;2.7859,3.0699,0;2.6036,2.3867,0;11.6329,-.3714,0;11.1338,-1.238,0;6.801,1.2573,0;7.3001,2.1239,0;10.7663,.1276,0;10.2673,-.7389,0;7.6676,.7583,0;8.1666,1.6248,0;9.8998,.6267,0;9.4007,-.2399,0;8.5341,.2592,0;9.0332,1.1258,0;3.3327,5.1196,0;3.8336,4.2541,0;2.4672,4.6186,0;2.9682,3.7532,0;11.8183,-2.5542,0;6.6156,3.4401,0;1.6017,4.1177,0;
Duplicates	CHEMBL5197037_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197037_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197037_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197037_s0_p7.sdf