CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194478_p7 (2537088)

Formula C₃₁H₄₀N₄O₇

MW 580.68

InChIKey RKUGLBWIDGRJLB-LOXFIDKHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.71

logP 2.4776

PSA 185.46

MR 158.851

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.32217

PM7_Total_Energy_ev -7158.57456

PM7_Electronic_Energy_ev -77284.62721

PM7_Dipole_Debye 32.19956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.807

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 529.51

PM7_COSMO_Volue_cubic_ang 717.56

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 6.807

PM7_Energy_Gap_ev 5.943

PM7_Global_Hardness_ev 2.9715

PM7_Global_Softness_ev 0.3365303718660609

PM7_Chemical_Potential_ev -3.8355

PM7_Electronigativity_ev 3.8355

PM7_Back_Donation_Energy_ev -0.742875

PM7_Electrophilicity_ev 2.4753592882382636

OPENEYE_Name (5~{R},6~{S})-5-azaniumyl-7-[[(1~{S})-1-[[(1~{S})-2-benzyloxy-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-6-hydroxy-7-oxo-heptanoate

SMILES c1ccc(cc1)COC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(CC(C)C)NC(=O)C(C(CCCC(=O)[O-])[NH3+])O

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2)NC(=O)[C@H]([C@@H](CCCC(=O)O)[NH3+])O)C

InChI 1/C31H40N4O7/c1-19(2)15-25(34-30(40)28(38)23(32)12-8-14-27(36)37)29(39)35-26(31(41)42-18-20-9-4-3-5-10-20)16-21-17-33-24-13-7-6-11-22(21)24/h3-7,9-11,13,17,19,23,25-26,28,33,38H,8,12,14-16,18,32H2,1-2H3,(H,34,40)(H,35,39)(H,36,37)/f/h32,34-35H

InChI_3D 1S/C31H40N4O7/c1-19(2)15-25(34-30(40)28(38)23(32)12-8-14-27(36)37)29(39)35-26(31(41)42-18-20-9-4-3-5-10-20)16-21-17-33-24-13-7-6-11-22(21)24/h3-7,9-11,13,17,19,23,25-26,28,33,38H,8,12,14-16,18,32H2,1-2H3,(H,34,40)(H,35,39)(H,36,37)/p+1/t23-,25+,26+,28+/m1/s1

AuxInfo 1/1/N:19,20,1,3,4,2,5,24,7,8,6,25,9,23,26,21,10,22,30,12,13,11,31,14,27,29,17,28,15,16,18,33,32,34,35,38,40,41,36,37,39,42/E:(1,2)(4,5)(9,10)(36,37)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;;s13;s12;s17;s23;s24;;s15s26;s16;s18s21;s19s20s26;s25s28;s10s14;s31;s16s27;s15s29;d15;d16;d17;d18;s17;s28;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s33;s34;s35;s41;s33;/rC:7.2825,-.3935,0;;6.3049,-.1827,0;7.5942,-1.3437,0;0,1.0058,0;.868,-.4978,0;5.6323,-.9297,0;6.9216,-2.0907,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.9372,-1.8875,0;2.6938,-.3125,0;1.736,1.0058,0;2.1527,-3.5018,0;1.2485,-4.7061,0;-2.7665,-9.1647,0;3.6207,-3.1657,0;3.7129,-6.2524,0;5.1252,-6.1784,0;3.0028,-1.2636,0;5.268,-2.6306,0;-2.0973,-8.4216,0;-1.4282,-7.6785,0;-.759,-6.9354,0;3.6389,-4.8401,0;2.8958,-4.1709,0;.5793,-5.4492,0;3.3117,-2.2146,0;4.382,-5.5093,0;-.0898,-6.1923,0;2.6938,1.3169,0;.6533,-6.8615,0;2.2267,-4.914,0;2.3607,-2.5236,0;1.2016,-3.8107,0;.9395,-3.755,0;-2.4575,-10.1158,0;2.9515,-3.9088,0;-3.7446,-8.9568,0;-.1638,-4.78,0;4.5988,-3.3737,0;7.6171,-.0219,0;-.4327,-.2506,0;6.1511,.2931,0;8.0834,-1.447,0;-.4337,1.2545,0;.8677,-.9978,0;5.1435,-.8242,0;7.0775,-2.5658,0;.868,2.0138,0;3.7858,.5023,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.8965,-2.296,0;5.6396,-2.9651,0;-1.7258,-8.7562,0;-2.4689,-8.087,0;-1.0566,-8.0131,0;-1.7997,-7.3439,0;-.3874,-7.27,0;-1.1305,-6.6008,0;3.3043,-5.2116,0;3.9735,-4.4685,0;3.2304,-3.7994,0;.9509,-5.7838,0;3.7873,-2.0602,0;4.7166,-5.1377,0;-.4614,-5.8577,0;2.8483,1.7924,0;.3187,-7.233,0;.9879,-6.4899,0;2.3811,-5.3896,0;1.9891,-2.189,0;-.0598,-4.2909,0;1.0249,-7.196,0;

Duplicates CHEMBL5194478_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194478_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194478_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194478_p7.sdf

Formula	C₃₁H₄₀N₄O₇
MW	580.68
InChIKey	RKUGLBWIDGRJLB-LOXFIDKHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.71
logP	2.4776
PSA	185.46
MR	158.851
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.32217
PM7_Total_Energy_ev	-7158.57456
PM7_Electronic_Energy_ev	-77284.62721
PM7_Dipole_Debye	32.19956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.807
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	529.51
PM7_COSMO_Volue_cubic_ang	717.56
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	6.807
PM7_Energy_Gap_ev	5.943
PM7_Global_Hardness_ev	2.9715
PM7_Global_Softness_ev	0.3365303718660609
PM7_Chemical_Potential_ev	-3.8355
PM7_Electronigativity_ev	3.8355
PM7_Back_Donation_Energy_ev	-0.742875
PM7_Electrophilicity_ev	2.4753592882382636
OPENEYE_Name	(5~{R},6~{S})-5-azaniumyl-7-[[(1~{S})-1-[[(1~{S})-2-benzyloxy-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-6-hydroxy-7-oxo-heptanoate
SMILES	c1ccc(cc1)COC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(CC(C)C)NC(=O)C(C(CCCC(=O)[O-])[NH3+])O
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2)NC(=O)[C@H]([C@@H](CCCC(=O)O)[NH3+])O)C
InChI	1/C31H40N4O7/c1-19(2)15-25(34-30(40)28(38)23(32)12-8-14-27(36)37)29(39)35-26(31(41)42-18-20-9-4-3-5-10-20)16-21-17-33-24-13-7-6-11-22(21)24/h3-7,9-11,13,17,19,23,25-26,28,33,38H,8,12,14-16,18,32H2,1-2H3,(H,34,40)(H,35,39)(H,36,37)/f/h32,34-35H
InChI_3D	1S/C31H40N4O7/c1-19(2)15-25(34-30(40)28(38)23(32)12-8-14-27(36)37)29(39)35-26(31(41)42-18-20-9-4-3-5-10-20)16-21-17-33-24-13-7-6-11-22(21)24/h3-7,9-11,13,17,19,23,25-26,28,33,38H,8,12,14-16,18,32H2,1-2H3,(H,34,40)(H,35,39)(H,36,37)/p+1/t23-,25+,26+,28+/m1/s1
AuxInfo	1/1/N:19,20,1,3,4,2,5,24,7,8,6,25,9,23,26,21,10,22,30,12,13,11,31,14,27,29,17,28,15,16,18,33,32,34,35,38,40,41,36,37,39,42/E:(1,2)(4,5)(9,10)(36,37)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;;s13;s12;s17;s23;s24;;s15s26;s16;s18s21;s19s20s26;s25s28;s10s14;s31;s16s27;s15s29;d15;d16;d17;d18;s17;s28;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s33;s34;s35;s41;s33;/rC:7.2825,-.3935,0;;6.3049,-.1827,0;7.5942,-1.3437,0;0,1.0058,0;.868,-.4978,0;5.6323,-.9297,0;6.9216,-2.0907,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;5.9372,-1.8875,0;2.6938,-.3125,0;1.736,1.0058,0;2.1527,-3.5018,0;1.2485,-4.7061,0;-2.7665,-9.1647,0;3.6207,-3.1657,0;3.7129,-6.2524,0;5.1252,-6.1784,0;3.0028,-1.2636,0;5.268,-2.6306,0;-2.0973,-8.4216,0;-1.4282,-7.6785,0;-.759,-6.9354,0;3.6389,-4.8401,0;2.8958,-4.1709,0;.5793,-5.4492,0;3.3117,-2.2146,0;4.382,-5.5093,0;-.0898,-6.1923,0;2.6938,1.3169,0;.6533,-6.8615,0;2.2267,-4.914,0;2.3607,-2.5236,0;1.2016,-3.8107,0;.9395,-3.755,0;-2.4575,-10.1158,0;2.9515,-3.9088,0;-3.7446,-8.9568,0;-.1638,-4.78,0;4.5988,-3.3737,0;7.6171,-.0219,0;-.4327,-.2506,0;6.1511,.2931,0;8.0834,-1.447,0;-.4337,1.2545,0;.8677,-.9978,0;5.1435,-.8242,0;7.0775,-2.5658,0;.868,2.0138,0;3.7858,.5023,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.8965,-2.296,0;5.6396,-2.9651,0;-1.7258,-8.7562,0;-2.4689,-8.087,0;-1.0566,-8.0131,0;-1.7997,-7.3439,0;-.3874,-7.27,0;-1.1305,-6.6008,0;3.3043,-5.2116,0;3.9735,-4.4685,0;3.2304,-3.7994,0;.9509,-5.7838,0;3.7873,-2.0602,0;4.7166,-5.1377,0;-.4614,-5.8577,0;2.8483,1.7924,0;.3187,-7.233,0;.9879,-6.4899,0;2.3811,-5.3896,0;1.9891,-2.189,0;-.0598,-4.2909,0;1.0249,-7.196,0;
Duplicates	CHEMBL5194478_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194478_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194478_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194478_p7.sdf