CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194052_p0 (2536618)

Formula C₂₃H₃₂N₄O₇

MW 476.53

InChIKey SQLMZUVREWIOLY-BETVFQQNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.58

logP 1.8458

PSA 194.84

MR 123.979

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.59388

PM7_Total_Energy_ev -6070.82653

PM7_Electronic_Energy_ev -59442.27691

PM7_Dipole_Debye 3.4065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev -0.306

PM7_COSMO_Area_square_ang 429.91

PM7_COSMO_Volue_cubic_ang 586.34

PM7_Electron_Affinity_ev 0.306

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -4.4625

PM7_Electronigativity_ev 4.4625

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 2.3955138036809815

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

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(CCC(=O)O)N)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)N)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)/f/h26-28,33H

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)/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:13,14,1,2,3,4,17,16,18,15,5,22,7,6,23,8,19,21,11,20,9,10,12,25,24,26,27,32,30,34,28,29,33,31/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s33;s34;/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;6.0668,-3.0376,0;5.782,1.0756,0;2.3607,-2.5236,0;6.4768,-5.9179,0;5.8347,-7.178,0;3.0028,-1.2636,0;6.091,.1245,0;6.4,-.8265,0;5.2168,-5.2758,0;4.9078,-4.3247,0;7.0179,-2.7287,0;3.3117,-2.2146,0;5.5258,-6.2269,0;6.709,-1.7776,0;2.6938,1.3169,0;7.66,-1.4686,0;5.8589,-4.0158,0;3.6207,-3.1657,0;5.268,-2.6306,0;5.3237,-2.3685,0;6.4512,1.8187,0;1.6176,-1.8544,0;4.8039,1.2836,0;2.1527,-3.5018,0;7.3269,-3.6797,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.3223,-5.4424,0;6.6313,-6.3935,0;6.9524,-5.7634,0;6.3103,-7.0235,0;5.3592,-7.3324,0;5.9892,-7.6535,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.5665,.279,0;5.6155,-.0299,0;6.8755,-.672,0;5.9244,-.981,0;5.6923,-5.1213,0;4.7413,-5.4303,0;4.4323,-4.4792,0;7.4935,-2.5742,0;3.7873,-2.0602,0;5.0502,-6.3814,0;6.2334,-1.9321,0;2.8483,1.7924,0;7.764,-.9796,0;8.0316,-1.8032,0;6.2304,-4.3504,0;3.2861,-3.5373,0;4.6494,1.7591,0;1.6772,-3.6562,0;7.816,-3.7837,0;

Duplicates CHEMBL5194052_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194052_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194052_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194052_p0.sdf

Formula	C₂₃H₃₂N₄O₇
MW	476.53
InChIKey	SQLMZUVREWIOLY-BETVFQQNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.58
logP	1.8458
PSA	194.84
MR	123.979
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.59388
PM7_Total_Energy_ev	-6070.82653
PM7_Electronic_Energy_ev	-59442.27691
PM7_Dipole_Debye	3.4065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	-0.306
PM7_COSMO_Area_square_ang	429.91
PM7_COSMO_Volue_cubic_ang	586.34
PM7_Electron_Affinity_ev	0.306
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-4.4625
PM7_Electronigativity_ev	4.4625
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	2.3955138036809815
OPENEYE_Name	(4~{R},5~{S})-4-amino-6-[[(1~{S})-1-[[(1~{S})-1-carboxy-2-(1~{H}-indol-3-yl)ethyl]carbamoyl]-3-methyl-butyl]amino]-5-hydroxy-6-oxo-hexanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(CCC(=O)O)N)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)N)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)/f/h26-28,33H
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)/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:13,14,1,2,3,4,17,16,18,15,5,22,7,6,23,8,19,21,11,20,9,10,12,25,24,26,27,32,30,34,28,29,33,31/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s33;s34;/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;6.0668,-3.0376,0;5.782,1.0756,0;2.3607,-2.5236,0;6.4768,-5.9179,0;5.8347,-7.178,0;3.0028,-1.2636,0;6.091,.1245,0;6.4,-.8265,0;5.2168,-5.2758,0;4.9078,-4.3247,0;7.0179,-2.7287,0;3.3117,-2.2146,0;5.5258,-6.2269,0;6.709,-1.7776,0;2.6938,1.3169,0;7.66,-1.4686,0;5.8589,-4.0158,0;3.6207,-3.1657,0;5.268,-2.6306,0;5.3237,-2.3685,0;6.4512,1.8187,0;1.6176,-1.8544,0;4.8039,1.2836,0;2.1527,-3.5018,0;7.3269,-3.6797,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.3223,-5.4424,0;6.6313,-6.3935,0;6.9524,-5.7634,0;6.3103,-7.0235,0;5.3592,-7.3324,0;5.9892,-7.6535,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.5665,.279,0;5.6155,-.0299,0;6.8755,-.672,0;5.9244,-.981,0;5.6923,-5.1213,0;4.7413,-5.4303,0;4.4323,-4.4792,0;7.4935,-2.5742,0;3.7873,-2.0602,0;5.0502,-6.3814,0;6.2334,-1.9321,0;2.8483,1.7924,0;7.764,-.9796,0;8.0316,-1.8032,0;6.2304,-4.3504,0;3.2861,-3.5373,0;4.6494,1.7591,0;1.6772,-3.6562,0;7.816,-3.7837,0;
Duplicates	CHEMBL5194052_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194052_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194052_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194052_p0.sdf