CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191572_m2_s0_p7 (2533911)

Formula C₂₇H₃₀N₅O₅

MW 504.56

InChIKey YNZALAWJKGIQKE-JRMJXKGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.33

logP 4.455

PSA 165.64

MR 141.162

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.12409

PM7_Total_Energy_ev -6122.96413

PM7_Electronic_Energy_ev -60808.8934

PM7_Dipole_Debye 15.62574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.142

PM7_LUMO_Energy_ev -3.49

PM7_COSMO_Area_square_ang 476.8

PM7_COSMO_Volue_cubic_ang 616.87

PM7_Electron_Affinity_ev 3.49

PM7_Ionization_Energy_ev 11.142

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -7.316

PM7_Electronigativity_ev 7.316

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 6.99475378985886

OPENEYE_Name [amino-[[(5~{R})-6-methoxy-5-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxo-acetyl]amino]-6-oxo-hexyl]amino]methylene]ammonium

SMILES c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3C(=O)C(=O)NC(C(=O)OC)CCCCNC(=[NH2+])N

Canonical_SMILES COC(=O)[C@H](NC(=O)C(=O)c1ccccc1NC(=O)c1ccc2c(c1)cccc2)CCCCNC(=[NH2])N

InChI 1/C27H29N5O5/c1-37-26(36)22(12-6-7-15-30-27(28)29)32-25(35)23(33)20-10-4-5-11-21(20)31-24(34)19-14-13-17-8-2-3-9-18(17)16-19/h2-5,8-11,13-14,16,22H,6-7,12,15H2,1H3,(H,31,34)(H,32,35)(H4,28,29,30)/p+1/fC27H30N5O5/h30-32H,28-29H2/q+1

InChI_3D 1S/C27H30N5O5/c1-37-26(36)22(12-6-7-15-30-27(28)29)32-25(35)23(33)20-10-4-5-11-21(20)31-24(34)19-14-13-17-8-2-3-9-18(17)16-19/h2-5,8-11,13-14,16,22,30H,6-7,12,15,28-29H2,1H3,(H,31,34)(H,32,35)/t22-/m1/s1

AuxInfo 1/1/N:22,1,2,3,4,23,24,5,6,8,10,25,7,9,26,11,12,13,14,15,16,27,17,18,19,20,21,28,29,32,30,31,33,34,35,36,37/E:(28,29)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;d7;s4;;d5s7;d6s11s12;s9d11;d8;d10s15;s15;s14;s17;;;;;s23;s23;s24;s20s25;d21;s21;s16s18;s19s27;s21s26;d17;d18;d19;d20;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s31;s32;s28;/rC:;0,1.0057,0;7.8122,2.5143,0;6.9475,3.0166,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.8154,1.5142,0;3.4748,.0022,0;6.0771,2.5137,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.945,1.0114,0;6.0714,1.5086,0;6.9506,-.7386,0;4.3394,1.5081,0;7.8183,-1.2358,0;10.0475,-.3626,0;14.7529,-3.2135,0;11.5447,.5083,0;11.2856,-2.2246,0;12.1532,-2.7218,0;10.4179,-1.7274,0;13.0208,-3.219,0;9.5503,-1.2302,0;14.7497,-2.2135,0;15.6205,-3.7107,0;5.2056,1.0084,0;8.6827,-.733,0;13.8885,-3.7163,0;6.0862,-1.2414,0;4.3391,2.5081,0;7.8215,-2.2358,0;9.5447,.5018,0;11.0475,-.3594,0;-.4327,-.2506,0;-.4337,1.2544,0;8.2452,2.7644,0;6.9481,3.5166,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;8.2488,1.265,0;3.9078,-.2479,0;5.6448,2.7649,0;2.5999,2.0124,0;11.9785,.2597,0;11.1109,.7569,0;11.7933,.9421,0;11.5342,-1.7908,0;11.037,-2.6584,0;12.4018,-2.288,0;11.9046,-3.1557,0;10.6666,-1.2936,0;10.1693,-2.1612,0;13.2694,-2.7852,0;12.7722,-3.6529,0;9.3017,-1.664,0;14.3158,-1.9649,0;16.0527,-3.4593,0;15.6221,-4.2107,0;5.2057,.5084,0;8.6811,-.233,0;13.8901,-4.2162,0;15.1819,-1.9621,0;

Duplicates CHEMBL5191572_m2_s0_p7;CHEMBL5222140_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191572_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191572_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191572_m2_s0_p7.sdf

Formula	C₂₇H₃₀N₅O₅
MW	504.56
InChIKey	YNZALAWJKGIQKE-JRMJXKGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.33
logP	4.455
PSA	165.64
MR	141.162
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.12409
PM7_Total_Energy_ev	-6122.96413
PM7_Electronic_Energy_ev	-60808.8934
PM7_Dipole_Debye	15.62574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.142
PM7_LUMO_Energy_ev	-3.49
PM7_COSMO_Area_square_ang	476.8
PM7_COSMO_Volue_cubic_ang	616.87
PM7_Electron_Affinity_ev	3.49
PM7_Ionization_Energy_ev	11.142
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-7.316
PM7_Electronigativity_ev	7.316
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	6.99475378985886
OPENEYE_Name	[amino-[[(5~{R})-6-methoxy-5-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxo-acetyl]amino]-6-oxo-hexyl]amino]methylene]ammonium
SMILES	c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3C(=O)C(=O)NC(C(=O)OC)CCCCNC(=[NH2+])N
Canonical_SMILES	COC(=O)[C@H](NC(=O)C(=O)c1ccccc1NC(=O)c1ccc2c(c1)cccc2)CCCCNC(=[NH2])N
InChI	1/C27H29N5O5/c1-37-26(36)22(12-6-7-15-30-27(28)29)32-25(35)23(33)20-10-4-5-11-21(20)31-24(34)19-14-13-17-8-2-3-9-18(17)16-19/h2-5,8-11,13-14,16,22H,6-7,12,15H2,1H3,(H,31,34)(H,32,35)(H4,28,29,30)/p+1/fC27H30N5O5/h30-32H,28-29H2/q+1
InChI_3D	1S/C27H30N5O5/c1-37-26(36)22(12-6-7-15-30-27(28)29)32-25(35)23(33)20-10-4-5-11-21(20)31-24(34)19-14-13-17-8-2-3-9-18(17)16-19/h2-5,8-11,13-14,16,22,30H,6-7,12,15,28-29H2,1H3,(H,31,34)(H,32,35)/t22-/m1/s1
AuxInfo	1/1/N:22,1,2,3,4,23,24,5,6,8,10,25,7,9,26,11,12,13,14,15,16,27,17,18,19,20,21,28,29,32,30,31,33,34,35,36,37/E:(28,29)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;d7;s4;;d5s7;d6s11s12;s9d11;d8;d10s15;s15;s14;s17;;;;;s23;s23;s24;s20s25;d21;s21;s16s18;s19s27;s21s26;d17;d18;d19;d20;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s31;s32;s28;/rC:;0,1.0057,0;7.8122,2.5143,0;6.9475,3.0166,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.8154,1.5142,0;3.4748,.0022,0;6.0771,2.5137,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;6.945,1.0114,0;6.0714,1.5086,0;6.9506,-.7386,0;4.3394,1.5081,0;7.8183,-1.2358,0;10.0475,-.3626,0;14.7529,-3.2135,0;11.5447,.5083,0;11.2856,-2.2246,0;12.1532,-2.7218,0;10.4179,-1.7274,0;13.0208,-3.219,0;9.5503,-1.2302,0;14.7497,-2.2135,0;15.6205,-3.7107,0;5.2056,1.0084,0;8.6827,-.733,0;13.8885,-3.7163,0;6.0862,-1.2414,0;4.3391,2.5081,0;7.8215,-2.2358,0;9.5447,.5018,0;11.0475,-.3594,0;-.4327,-.2506,0;-.4337,1.2544,0;8.2452,2.7644,0;6.9481,3.5166,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;8.2488,1.265,0;3.9078,-.2479,0;5.6448,2.7649,0;2.5999,2.0124,0;11.9785,.2597,0;11.1109,.7569,0;11.7933,.9421,0;11.5342,-1.7908,0;11.037,-2.6584,0;12.4018,-2.288,0;11.9046,-3.1557,0;10.6666,-1.2936,0;10.1693,-2.1612,0;13.2694,-2.7852,0;12.7722,-3.6529,0;9.3017,-1.664,0;14.3158,-1.9649,0;16.0527,-3.4593,0;15.6221,-4.2107,0;5.2057,.5084,0;8.6811,-.233,0;13.8901,-4.2162,0;15.1819,-1.9621,0;
Duplicates	CHEMBL5191572_m2_s0_p7;CHEMBL5222140_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191572_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191572_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191572_m2_s0_p7.sdf