CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186020 (2527838)

Formula C₂₉H₃₆N₉O₇P

MW 653.63

InChIKey JRQHUXPKLSLAGY-ISTCFUQRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 23

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 16

HB_Donor 6

HB_Acceptor 11

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -0.87

logP 1.1188

PSA 236.29

MR 164.158

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.3649

PM7_Total_Energy_ev -7966.98586

PM7_Electronic_Energy_ev -88643.0558

PM7_Dipole_Debye 8.51786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.564

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 526.53

PM7_COSMO_Volue_cubic_ang 763.53

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 9.564

PM7_Energy_Gap_ev 8.799

PM7_Global_Hardness_ev 4.3995

PM7_Global_Softness_ev 0.22729855665416523

PM7_Chemical_Potential_ev -5.1645

PM7_Electronigativity_ev 5.1645

PM7_Back_Donation_Energy_ev -1.099875

PM7_Electrophilicity_ev 3.031260398908967

OPENEYE_Name 2-[4-[[[(2~{S})-2-[3-[[4-(hydroxymethyl)benzoyl]amino]propanoylamino]-3-[3-(2-phenylethyl)triazol-4-yl]propanoyl]amino]methyl]triazol-1-yl]ethylphosphonic acid

SMILES c1ccc(cc1)CCn2c(cnn2)CC(C(=O)NCc3cn(nn3)CCP(=O)(O)O)NC(=O)CCNC(=O)c4ccc(cc4)CO

Canonical_SMILES OCc1ccc(cc1)C(=O)NCCC(=O)N[C@H](C(=O)NCc1nnn(c1)CCP(=O)(O)O)Cc1cnnn1CCc1ccccc1

InChI 1/C29H36N9O7P/c39-20-22-6-8-23(9-7-22)28(41)30-12-10-27(40)33-26(16-25-18-32-35-38(25)13-11-21-4-2-1-3-5-21)29(42)31-17-24-19-37(36-34-24)14-15-46(43,44)45/h1-9,18-19,26,39H,10-17,20H2,(H,30,41)(H,31,42)(H,33,40)(H2,43,44,45)/f/h30-31,33,43-44H

InChI_3D 1S/C29H36N9O7P/c39-20-22-6-8-23(9-7-22)28(41)30-12-10-27(40)33-26(16-25-18-32-35-38(25)13-11-21-4-2-1-3-5-21)29(42)31-17-24-19-37(36-34-24)14-15-46(43,44)45/h1-9,18-19,26,39H,10-17,20H2,(H,30,41)(H,31,42)(H,33,40)(H2,43,44,45)/t26-/m0/s1

AuxInfo 1/1/N:1,2,3,6,7,8,9,4,5,24,20,27,25,26,28,23,22,10,11,21,13,14,12,15,16,29,18,17,19,36,37,30,38,31,32,33,34,35,43,40,39,41,42,44,45,46/E:(2,3)(4,5)(6,7)(8,9)(43,44,45)/F:1,2,3,6,7,8,9,4,5,24,20,27,25,26,28,23,22,10,11,21,13,14,12,15,16,29,18,17,19,36,37,30,38,31,32,33,34,35,43,40,39,41,44,45,42,46/E:(2,3)(4,5)(6,7)(8,9)(43,44)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;s8d9;d11;d10;s12;;;s13;s14;s15;s16;s18;s20;;s24;s26;s19s23;s10;s15;d30;d31;s11s26s33;s16s25s32;s17s27;s19s22;s18s29;d17;d18;d19;;s21;;;s28d42s44s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s36;s37;s38;s43;s44;s45;/rC:.4931,6.553,0;1.3614,6.0568,0;-.3736,6.0542,0;-2.4549,-5.1821,0;-4.1052,-4.6466,0;1.3629,5.0516,0;-.3721,5.049,0;-2.7651,-6.1382,0;-4.4154,-5.6027,0;;-6.2948,4.6549,0;-3.1265,-4.4411,0;.4962,4.5426,0;-3.747,-6.3534,0;-5.9841,3.7045,0;-.3065,.9518,0;-2.8179,-3.49,0;-2.5614,.1065,0;-3.8734,2.1091,0;.4977,3.5426,0;-4.0556,-7.3046,0;-5.0329,3.3958,0;-1.9711,1.4919,0;-2.8701,-.8447,0;.4993,2.5426,0;-7.881,5.4697,0;-3.1787,-1.7959,0;-8.4668,6.2802,0;-2.9223,1.8005,0;1.0015,0,0;-6.7949,3.1165,0;1.3133,.9518,0;-7.6061,3.704,0;-7.2951,4.6593,0;.5008,1.5426,0;-3.4873,-2.7471,0;-4.0818,3.0872,0;-3.2309,.8493,0;-1.8398,-3.2816,0;-1.5834,.3148,0;-4.6163,1.4397,0;-8.2421,7.6764,0;-4.3642,-8.2558,0;-9.863,6.5048,0;-9.6384,7.901,0;-9.0526,7.0906,0;.4924,7.053,0;1.7937,6.3081,0;-.8066,6.3041,0;-1.966,-5.0772,0;-4.4394,-4.2747,0;1.7971,4.8036,0;-.8054,4.7996,0;-2.4293,-6.5087,0;-4.9048,-5.7055,0;-.2944,-.4041,0;-6.0003,5.059,0;.9977,3.5434,0;-.0023,3.5418,0;-3.58,-7.4589,0;-4.5312,-7.1503,0;-5.1872,2.9202,0;-4.8786,3.8714,0;-1.8168,1.9675,0;-2.1254,1.0163,0;-2.3945,-.999,0;-3.3457,-.6904,0;.9993,2.5434,0;-.0007,2.5418,0;-8.2862,5.1768,0;-7.4757,5.7626,0;-2.7031,-1.9502,0;-3.6543,-1.6416,0;-8.0616,6.5731,0;-8.872,5.9872,0;-2.7679,2.2761,0;-3.9764,-2.8512,0;-3.7103,3.4219,0;-3.7199,.7452,0;-4.0295,-8.6272,0;-10.3193,6.7093,0;-9.4339,8.3573,0;

Duplicates CHEMBL5186020

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186020.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186020.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186020.sdf

Formula	C₂₉H₃₆N₉O₇P
MW	653.63
InChIKey	JRQHUXPKLSLAGY-ISTCFUQRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	23
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	16
HB_Donor	6
HB_Acceptor	11
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-0.87
logP	1.1188
PSA	236.29
MR	164.158
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.3649
PM7_Total_Energy_ev	-7966.98586
PM7_Electronic_Energy_ev	-88643.0558
PM7_Dipole_Debye	8.51786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.564
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	526.53
PM7_COSMO_Volue_cubic_ang	763.53
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	9.564
PM7_Energy_Gap_ev	8.799
PM7_Global_Hardness_ev	4.3995
PM7_Global_Softness_ev	0.22729855665416523
PM7_Chemical_Potential_ev	-5.1645
PM7_Electronigativity_ev	5.1645
PM7_Back_Donation_Energy_ev	-1.099875
PM7_Electrophilicity_ev	3.031260398908967
OPENEYE_Name	2-[4-[[[(2~{S})-2-[3-[[4-(hydroxymethyl)benzoyl]amino]propanoylamino]-3-[3-(2-phenylethyl)triazol-4-yl]propanoyl]amino]methyl]triazol-1-yl]ethylphosphonic acid
SMILES	c1ccc(cc1)CCn2c(cnn2)CC(C(=O)NCc3cn(nn3)CCP(=O)(O)O)NC(=O)CCNC(=O)c4ccc(cc4)CO
Canonical_SMILES	OCc1ccc(cc1)C(=O)NCCC(=O)N[C@H](C(=O)NCc1nnn(c1)CCP(=O)(O)O)Cc1cnnn1CCc1ccccc1
InChI	1/C29H36N9O7P/c39-20-22-6-8-23(9-7-22)28(41)30-12-10-27(40)33-26(16-25-18-32-35-38(25)13-11-21-4-2-1-3-5-21)29(42)31-17-24-19-37(36-34-24)14-15-46(43,44)45/h1-9,18-19,26,39H,10-17,20H2,(H,30,41)(H,31,42)(H,33,40)(H2,43,44,45)/f/h30-31,33,43-44H
InChI_3D	1S/C29H36N9O7P/c39-20-22-6-8-23(9-7-22)28(41)30-12-10-27(40)33-26(16-25-18-32-35-38(25)13-11-21-4-2-1-3-5-21)29(42)31-17-24-19-37(36-34-24)14-15-46(43,44)45/h1-9,18-19,26,39H,10-17,20H2,(H,30,41)(H,31,42)(H,33,40)(H2,43,44,45)/t26-/m0/s1
AuxInfo	1/1/N:1,2,3,6,7,8,9,4,5,24,20,27,25,26,28,23,22,10,11,21,13,14,12,15,16,29,18,17,19,36,37,30,38,31,32,33,34,35,43,40,39,41,42,44,45,46/E:(2,3)(4,5)(6,7)(8,9)(43,44,45)/F:1,2,3,6,7,8,9,4,5,24,20,27,25,26,28,23,22,10,11,21,13,14,12,15,16,29,18,17,19,36,37,30,38,31,32,33,34,35,43,40,39,41,44,45,42,46/E:(2,3)(4,5)(6,7)(8,9)(43,44)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;s8d9;d11;d10;s12;;;s13;s14;s15;s16;s18;s20;;s24;s26;s19s23;s10;s15;d30;d31;s11s26s33;s16s25s32;s17s27;s19s22;s18s29;d17;d18;d19;;s21;;;s28d42s44s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s36;s37;s38;s43;s44;s45;/rC:.4931,6.553,0;1.3614,6.0568,0;-.3736,6.0542,0;-2.4549,-5.1821,0;-4.1052,-4.6466,0;1.3629,5.0516,0;-.3721,5.049,0;-2.7651,-6.1382,0;-4.4154,-5.6027,0;;-6.2948,4.6549,0;-3.1265,-4.4411,0;.4962,4.5426,0;-3.747,-6.3534,0;-5.9841,3.7045,0;-.3065,.9518,0;-2.8179,-3.49,0;-2.5614,.1065,0;-3.8734,2.1091,0;.4977,3.5426,0;-4.0556,-7.3046,0;-5.0329,3.3958,0;-1.9711,1.4919,0;-2.8701,-.8447,0;.4993,2.5426,0;-7.881,5.4697,0;-3.1787,-1.7959,0;-8.4668,6.2802,0;-2.9223,1.8005,0;1.0015,0,0;-6.7949,3.1165,0;1.3133,.9518,0;-7.6061,3.704,0;-7.2951,4.6593,0;.5008,1.5426,0;-3.4873,-2.7471,0;-4.0818,3.0872,0;-3.2309,.8493,0;-1.8398,-3.2816,0;-1.5834,.3148,0;-4.6163,1.4397,0;-8.2421,7.6764,0;-4.3642,-8.2558,0;-9.863,6.5048,0;-9.6384,7.901,0;-9.0526,7.0906,0;.4924,7.053,0;1.7937,6.3081,0;-.8066,6.3041,0;-1.966,-5.0772,0;-4.4394,-4.2747,0;1.7971,4.8036,0;-.8054,4.7996,0;-2.4293,-6.5087,0;-4.9048,-5.7055,0;-.2944,-.4041,0;-6.0003,5.059,0;.9977,3.5434,0;-.0023,3.5418,0;-3.58,-7.4589,0;-4.5312,-7.1503,0;-5.1872,2.9202,0;-4.8786,3.8714,0;-1.8168,1.9675,0;-2.1254,1.0163,0;-2.3945,-.999,0;-3.3457,-.6904,0;.9993,2.5434,0;-.0007,2.5418,0;-8.2862,5.1768,0;-7.4757,5.7626,0;-2.7031,-1.9502,0;-3.6543,-1.6416,0;-8.0616,6.5731,0;-8.872,5.9872,0;-2.7679,2.2761,0;-3.9764,-2.8512,0;-3.7103,3.4219,0;-3.7199,.7452,0;-4.0295,-8.6272,0;-10.3193,6.7093,0;-9.4339,8.3573,0;
Duplicates	CHEMBL5186020
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186020.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186020.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186020.sdf