CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194052_p7 (2536619)

Formula C₂₃H₃₁N₄O₇

MW 475.52

InChIKey SQLMZUVREWIOLY-AYKXJMOTNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.5

logP 0.4287

PSA 196.46

MR 125.237

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.80638

PM7_Total_Energy_ev -6058.1889

PM7_Electronic_Energy_ev -58930.96891

PM7_Dipole_Debye 26.11573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.235

PM7_LUMO_Energy_ev 2.054

PM7_COSMO_Area_square_ang 423.8

PM7_COSMO_Volue_cubic_ang 576.48

PM7_Electron_Affinity_ev -2.054

PM7_Ionization_Energy_ev 5.235

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -1.5905

PM7_Electronigativity_ev 1.5905

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 0.34705587186170944

OPENEYE_Name (4~{R},5~{S})-4-azaniumyl-6-[[(1~{S})-1-[[(1~{S})-1-carboxylato-2-(1~{H}-indol-3-yl)ethyl]carbamoyl]-3-methyl-butyl]amino]-5-hydroxy-6-oxo-hexanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(C(CCC(=O)[O-])[NH3+])O

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)[C@H]([C@@H](CCC(=O)O)[NH3+])O)C

InChI 1/C23H32N4O7/c1-12(2)9-17(26-22(32)20(30)15(24)7-8-19(28)29)21(31)27-18(23(33)34)10-13-11-25-16-6-4-3-5-14(13)16/h3-6,11-12,15,17-18,20,25,30H,7-10,24H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)(H,33,34)/p-1/fC23H31N4O7/h24,26-27H/q-1

InChI_3D 1S/C23H32N4O7/c1-12(2)9-17(26-22(32)20(30)15(24)7-8-19(28)29)21(31)27-18(23(33)34)10-13-11-25-16-6-4-3-5-14(13)16/h3-6,11-12,15,17-18,20,25,30H,7-10,24H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)(H,33,34)/p+1/t15-,17+,18+,20+/m1/s1

AuxInfo 1/1/N:13,14,1,2,3,4,17,16,18,15,5,22,7,6,23,8,19,21,11,20,9,10,12,25,24,26,27,30,32,34,28,29,31,33/E:(1,2)(28,29)(33,34)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;s7;s11;s16;;s9s18;s10;s12s15;s13s14s18;s17s20;s5s8;s23;s10s19;s9s21;d9;d10;d11;d12;s11;s12;s20;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s27;s34;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.5988,-3.3737,0;6.9622,-2.9908,0;6.4409,-6.5584,0;2.3607,-2.5236,0;5.8632,-.4752,0;7.2755,-.4012,0;3.0028,-1.2636,0;7.1101,-5.8153,0;7.7793,-5.0722,0;5.9372,-1.8875,0;5.268,-2.6306,0;7.7053,-3.6599,0;3.3117,-2.2146,0;6.6063,-1.1443,0;8.4484,-4.3291,0;2.6938,1.3169,0;9.1915,-4.9983,0;6.0111,-3.2997,0;3.6207,-3.1657,0;4.9078,-4.3247,0;7.1702,-2.0126,0;5.4628,-6.3505,0;1.6176,-1.8544,0;6.7499,-7.5095,0;2.1527,-3.5018,0;8.3745,-2.9168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.1978,-.1036,0;5.5287,-.8467,0;5.4917,-.1406,0;7.6471,-.7358,0;6.904,-.0666,0;7.6101,-.0297,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.7385,-5.4807,0;7.4816,-6.1499,0;7.4077,-4.7376,0;8.1508,-5.4068,0;6.3087,-2.222,0;5.5656,-1.5529,0;4.8965,-2.296,0;7.3707,-4.0315,0;3.7873,-2.0602,0;6.9779,-1.4789,0;8.783,-3.9575,0;2.8483,1.7924,0;8.857,-5.3698,0;9.5631,-5.3328,0;5.9071,-3.7888,0;3.2861,-3.5373,0;8.22,-2.4413,0;9.5261,-4.6267,0;

Duplicates CHEMBL5194052_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194052_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194052_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194052_p7.sdf

Formula	C₂₃H₃₁N₄O₇
MW	475.52
InChIKey	SQLMZUVREWIOLY-AYKXJMOTNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.5
logP	0.4287
PSA	196.46
MR	125.237
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.80638
PM7_Total_Energy_ev	-6058.1889
PM7_Electronic_Energy_ev	-58930.96891
PM7_Dipole_Debye	26.11573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.235
PM7_LUMO_Energy_ev	2.054
PM7_COSMO_Area_square_ang	423.8
PM7_COSMO_Volue_cubic_ang	576.48
PM7_Electron_Affinity_ev	-2.054
PM7_Ionization_Energy_ev	5.235
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-1.5905
PM7_Electronigativity_ev	1.5905
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	0.34705587186170944
OPENEYE_Name	(4~{R},5~{S})-4-azaniumyl-6-[[(1~{S})-1-[[(1~{S})-1-carboxylato-2-(1~{H}-indol-3-yl)ethyl]carbamoyl]-3-methyl-butyl]amino]-5-hydroxy-6-oxo-hexanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(C(CCC(=O)[O-])[NH3+])O
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)[C@H]([C@@H](CCC(=O)O)[NH3+])O)C
InChI	1/C23H32N4O7/c1-12(2)9-17(26-22(32)20(30)15(24)7-8-19(28)29)21(31)27-18(23(33)34)10-13-11-25-16-6-4-3-5-14(13)16/h3-6,11-12,15,17-18,20,25,30H,7-10,24H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)(H,33,34)/p-1/fC23H31N4O7/h24,26-27H/q-1
InChI_3D	1S/C23H32N4O7/c1-12(2)9-17(26-22(32)20(30)15(24)7-8-19(28)29)21(31)27-18(23(33)34)10-13-11-25-16-6-4-3-5-14(13)16/h3-6,11-12,15,17-18,20,25,30H,7-10,24H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)(H,33,34)/p+1/t15-,17+,18+,20+/m1/s1
AuxInfo	1/1/N:13,14,1,2,3,4,17,16,18,15,5,22,7,6,23,8,19,21,11,20,9,10,12,25,24,26,27,30,32,34,28,29,31,33/E:(1,2)(28,29)(33,34)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;s7;s11;s16;;s9s18;s10;s12s15;s13s14s18;s17s20;s5s8;s23;s10s19;s9s21;d9;d10;d11;d12;s11;s12;s20;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s27;s34;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.5988,-3.3737,0;6.9622,-2.9908,0;6.4409,-6.5584,0;2.3607,-2.5236,0;5.8632,-.4752,0;7.2755,-.4012,0;3.0028,-1.2636,0;7.1101,-5.8153,0;7.7793,-5.0722,0;5.9372,-1.8875,0;5.268,-2.6306,0;7.7053,-3.6599,0;3.3117,-2.2146,0;6.6063,-1.1443,0;8.4484,-4.3291,0;2.6938,1.3169,0;9.1915,-4.9983,0;6.0111,-3.2997,0;3.6207,-3.1657,0;4.9078,-4.3247,0;7.1702,-2.0126,0;5.4628,-6.3505,0;1.6176,-1.8544,0;6.7499,-7.5095,0;2.1527,-3.5018,0;8.3745,-2.9168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.1978,-.1036,0;5.5287,-.8467,0;5.4917,-.1406,0;7.6471,-.7358,0;6.904,-.0666,0;7.6101,-.0297,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.7385,-5.4807,0;7.4816,-6.1499,0;7.4077,-4.7376,0;8.1508,-5.4068,0;6.3087,-2.222,0;5.5656,-1.5529,0;4.8965,-2.296,0;7.3707,-4.0315,0;3.7873,-2.0602,0;6.9779,-1.4789,0;8.783,-3.9575,0;2.8483,1.7924,0;8.857,-5.3698,0;9.5631,-5.3328,0;5.9071,-3.7888,0;3.2861,-3.5373,0;8.22,-2.4413,0;9.5261,-4.6267,0;
Duplicates	CHEMBL5194052_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194052_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194052_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194052_p7.sdf