CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198667 (2541592)

Formula C₃₀H₃₉F₃N₄O₇

MW 624.66

InChIKey DNUOOXQKGWPVRL-QFHWENMZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.16

logP 4.5335

PSA 155.69

MR 158.34

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -439.25538

PM7_Total_Energy_ev -8422.27802

PM7_Electronic_Energy_ev -84362.82823

PM7_Dipole_Debye 5.96815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -1.057

PM7_COSMO_Area_square_ang 574.07

PM7_COSMO_Volue_cubic_ang 743.98

PM7_Electron_Affinity_ev 1.057

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 3.182479185035899

OPENEYE_Name [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indole-2-carbonyl)amino]-4-methyl-pentanoyl]amino]-2-oxo-4-[(3~{S})-2-oxo-3-piperidyl]butyl] 3,3,3-trifluoro-2,2-dimethyl-propanoate

SMILES c1cc2c(cc([nH]2)C(=O)NC(C(=O)NC(C(=O)COC(=O)C(C)(C)C(F)(F)F)CC3C(=O)NCCC3)CC(C)C)c(c1)OC

Canonical_SMILES COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)C(C(F)(F)F)(C)C)C[C@@H]1CCCNC1=O)CC(C)C

InChI 1/C30H39F3N4O7/c1-16(2)12-21(37-27(41)22-14-18-19(35-22)9-6-10-24(18)43-5)26(40)36-20(13-17-8-7-11-34-25(17)39)23(38)15-44-28(42)29(3,4)30(31,32)33/h6,9-10,14,16-17,20-21,35H,7-8,11-13,15H2,1-5H3,(H,34,39)(H,36,40)(H,37,41)/f/h34,36-37H

InChI_3D 1S/C30H39F3N4O7/c1-16(2)12-21(37-27(41)22-14-18-19(35-22)9-6-10-24(18)43-5)26(40)36-20(13-17-8-7-11-34-25(17)39)23(38)15-44-28(42)29(3,4)30(31,32)33/h6,9-10,14,16-17,20-21,35H,7-8,11-13,15H2,1-5H3,(H,34,39)(H,36,40)(H,37,41)/t17-,20-,21-/m0/s1

AuxInfo 1/1/N:18,19,20,21,22,1,14,15,2,3,16,25,24,4,23,28,17,5,6,26,27,8,11,7,9,12,10,13,29,30,42,43,44,32,31,34,33,37,35,38,36,39,40,41/E:(1,2)(3,4)(31,32,33)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2d5;d3s5;d4;;s8;;;;;s14;s14;s9s15;;;;;;s11;s17;;s11s24;s12s25;s18s19s25;s13s20s21;s29;s6s8;s9s16;s10s27;s12s26;d9;d10;d11;d12;d13;s7s22;s13s23;s30;s30;s30;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;s32;s33;s34;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;7.9436,4.1978,0;4.2858,.5024,0;8.2859,-.4974,0;6.7859,-.3635,0;10.018,-2.4973,0;9.9171,3.8429,0;9.2707,3.0799,0;9.5751,4.7882,0;8.2856,3.2526,0;4.786,-2.3636,0;5.786,-3.3636,0;11.384,-2.1312,0;11.7501,-3.4972,0;.0012,-1.9973,0;9.1519,-.9974,0;8.2857,1.5026,0;5.7859,-1.3636,0;8.2858,.5026,0;5.7859,-.3636,0;5.786,-2.3636,0;10.8841,-2.9973,0;10.3841,-3.8633,0;2.6938,1.3169,0;8.5866,4.9704,0;4.7859,-.3636,0;7.2858,.5025,0;6.9586,4.3704,0;4.7857,1.3684,0;7.4199,-.9975,0;7.2859,-1.2295,0;9.152,-2.9974,0;.8675,-1.4978,0;10.018,-1.4973,0;9.5181,-3.3634,0;11.2502,-4.3633,0;9.8842,-4.7294,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;10.3508,4.0917,0;10.237,3.4587,0;9.703,2.8287,0;9.0992,2.6103,0;9.578,5.2881,0;10.0678,4.8731,0;7.7932,3.1662,0;4.786,-2.8636,0;4.7859,-1.8636,0;4.286,-2.3637,0;6.286,-3.3636,0;5.286,-3.3636,0;5.7861,-3.8636,0;11.8171,-2.3812,0;10.951,-1.8812,0;11.634,-1.6982,0;11.5002,-3.9302,0;12.0001,-3.0642,0;12.1832,-3.7472,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;9.4019,-.5643,0;8.9019,-1.4304,0;8.7857,1.5026,0;7.7857,1.5026,0;5.2859,-1.3636,0;6.2859,-1.3636,0;8.7858,.5026,0;5.7858,.1364,0;6.286,-2.3636,0;2.8483,1.7924,0;8.4165,5.4406,0;4.5359,-.7967,0;7.0358,.9355,0;

Duplicates CHEMBL5198667

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198667.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198667.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198667.sdf

Formula	C₃₀H₃₉F₃N₄O₇
MW	624.66
InChIKey	DNUOOXQKGWPVRL-QFHWENMZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.16
logP	4.5335
PSA	155.69
MR	158.34
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-439.25538
PM7_Total_Energy_ev	-8422.27802
PM7_Electronic_Energy_ev	-84362.82823
PM7_Dipole_Debye	5.96815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-1.057
PM7_COSMO_Area_square_ang	574.07
PM7_COSMO_Volue_cubic_ang	743.98
PM7_Electron_Affinity_ev	1.057
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	3.182479185035899
OPENEYE_Name	[(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indole-2-carbonyl)amino]-4-methyl-pentanoyl]amino]-2-oxo-4-[(3~{S})-2-oxo-3-piperidyl]butyl] 3,3,3-trifluoro-2,2-dimethyl-propanoate
SMILES	c1cc2c(cc([nH]2)C(=O)NC(C(=O)NC(C(=O)COC(=O)C(C)(C)C(F)(F)F)CC3C(=O)NCCC3)CC(C)C)c(c1)OC
Canonical_SMILES	COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)C(C(F)(F)F)(C)C)C[C@@H]1CCCNC1=O)CC(C)C
InChI	1/C30H39F3N4O7/c1-16(2)12-21(37-27(41)22-14-18-19(35-22)9-6-10-24(18)43-5)26(40)36-20(13-17-8-7-11-34-25(17)39)23(38)15-44-28(42)29(3,4)30(31,32)33/h6,9-10,14,16-17,20-21,35H,7-8,11-13,15H2,1-5H3,(H,34,39)(H,36,40)(H,37,41)/f/h34,36-37H
InChI_3D	1S/C30H39F3N4O7/c1-16(2)12-21(37-27(41)22-14-18-19(35-22)9-6-10-24(18)43-5)26(40)36-20(13-17-8-7-11-34-25(17)39)23(38)15-44-28(42)29(3,4)30(31,32)33/h6,9-10,14,16-17,20-21,35H,7-8,11-13,15H2,1-5H3,(H,34,39)(H,36,40)(H,37,41)/t17-,20-,21-/m0/s1
AuxInfo	1/1/N:18,19,20,21,22,1,14,15,2,3,16,25,24,4,23,28,17,5,6,26,27,8,11,7,9,12,10,13,29,30,42,43,44,32,31,34,33,37,35,38,36,39,40,41/E:(1,2)(3,4)(31,32,33)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2d5;d3s5;d4;;s8;;;;;s14;s14;s9s15;;;;;;s11;s17;;s11s24;s12s25;s18s19s25;s13s20s21;s29;s6s8;s9s16;s10s27;s12s26;d9;d10;d11;d12;d13;s7s22;s13s23;s30;s30;s30;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;s32;s33;s34;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;7.9436,4.1978,0;4.2858,.5024,0;8.2859,-.4974,0;6.7859,-.3635,0;10.018,-2.4973,0;9.9171,3.8429,0;9.2707,3.0799,0;9.5751,4.7882,0;8.2856,3.2526,0;4.786,-2.3636,0;5.786,-3.3636,0;11.384,-2.1312,0;11.7501,-3.4972,0;.0012,-1.9973,0;9.1519,-.9974,0;8.2857,1.5026,0;5.7859,-1.3636,0;8.2858,.5026,0;5.7859,-.3636,0;5.786,-2.3636,0;10.8841,-2.9973,0;10.3841,-3.8633,0;2.6938,1.3169,0;8.5866,4.9704,0;4.7859,-.3636,0;7.2858,.5025,0;6.9586,4.3704,0;4.7857,1.3684,0;7.4199,-.9975,0;7.2859,-1.2295,0;9.152,-2.9974,0;.8675,-1.4978,0;10.018,-1.4973,0;9.5181,-3.3634,0;11.2502,-4.3633,0;9.8842,-4.7294,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;10.3508,4.0917,0;10.237,3.4587,0;9.703,2.8287,0;9.0992,2.6103,0;9.578,5.2881,0;10.0678,4.8731,0;7.7932,3.1662,0;4.786,-2.8636,0;4.7859,-1.8636,0;4.286,-2.3637,0;6.286,-3.3636,0;5.286,-3.3636,0;5.7861,-3.8636,0;11.8171,-2.3812,0;10.951,-1.8812,0;11.634,-1.6982,0;11.5002,-3.9302,0;12.0001,-3.0642,0;12.1832,-3.7472,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;9.4019,-.5643,0;8.9019,-1.4304,0;8.7857,1.5026,0;7.7857,1.5026,0;5.2859,-1.3636,0;6.2859,-1.3636,0;8.7858,.5026,0;5.7858,.1364,0;6.286,-2.3636,0;2.8483,1.7924,0;8.4165,5.4406,0;4.5359,-.7967,0;7.0358,.9355,0;
Duplicates	CHEMBL5198667
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198667.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198667.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198667.sdf