CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189874 (2532017)

Formula C₃₀H₄₅N₅O₅

MW 555.72

InChIKey DKECJEAQTQKSRK-UFPRBIJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 86

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.17

logP 3.539

PSA 136.71

MR 160.888

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.41503

PM7_Total_Energy_ev -6701.48484

PM7_Electronic_Energy_ev -69360.44425

PM7_Dipole_Debye 6.66679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.998

PM7_LUMO_Energy_ev -0.191

PM7_COSMO_Area_square_ang 579.96

PM7_COSMO_Volue_cubic_ang 717.75

PM7_Electron_Affinity_ev 0.191

PM7_Ionization_Energy_ev 7.998

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -4.0945

PM7_Electronigativity_ev 4.0945

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 2.147422857691815

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(~{E})-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-~{N}-[(1~{S})-1-formyl-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]-4-methyl-pentanamide

SMILES c1cc(ccc1C=CC(=O)NC(C(=O)NC(C(=O)NC(C=O)CC2C(=O)NCCC2)CC(C)C)C(C)C)N(C)C

Canonical_SMILES O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)/C=C/c1ccc(cc1)N(C)C)CC(C)C

InChI 1/C30H45N5O5/c1-19(2)16-25(29(39)32-23(18-36)17-22-8-7-15-31-28(22)38)33-30(40)27(20(3)4)34-26(37)14-11-21-9-12-24(13-10-21)35(5)6/h9-14,18-20,22-23,25,27H,7-8,15-17H2,1-6H3,(H,31,38)(H,32,39)(H,33,40)(H,34,37)/f/h31-34H

InChI_3D 1S/C30H45N5O5/c1-19(2)16-25(29(39)32-23(18-36)17-22-8-7-15-31-28(22)38)33-30(40)27(20(3)4)34-26(37)14-11-21-9-12-24(13-10-21)35(5)6/h9-14,18-20,22-23,25,27H,7-8,15-17H2,1-6H3,(H,31,38)(H,32,39)(H,33,40)(H,34,37)/b14-11+/t22-,23-,25-,27-/m0/s1

AuxInfo 1/1/N:18,19,20,21,22,23,14,15,1,2,8,3,4,9,16,25,24,10,29,30,5,17,26,6,27,11,28,7,12,13,31,33,34,32,35,37,38,36,39,40/E:(1,2)(3,4)(5,6)(9,10)(12,13)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;w8;;s9;;;;s14;s14;s7s15;;;;;;;s17;;s10s24;s12s25;s13;s18s19s25;s20s21s28;s7s16;s11s28;s12s26;s13s27;s6s22s23;d7;d10;d11;d12;d13;s1;s2;s3;s4;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:-3.8783,-7.1962,0;-2.7643,-5.8661,0;-3.1076,-7.8416,0;-1.9937,-6.5115,0;-3.7027,-6.2117,0;-2.1614,-7.5025,0;-.8675,1.5027,0;-4.4694,-5.5697,0;-4.2967,-4.5847,0;-2.6648,1.8279,0;-5.0634,-3.9427,0;-3.9495,-.485,0;-5.0153,-1.549,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-6.8916,.6745,0;-7.0162,2.0832,0;-7.0661,-2.4403,0;-7.1907,-1.0316,0;-1.5675,-9.1295,0;-.4554,-7.8016,0;-1.8525,.6702,0;-5.4828,.7991,0;-2.8375,.8429,0;-4.7162,.157,0;-5.6573,-2.3157,0;-6.2495,1.4411,0;-6.424,-1.6736,0;0,2.0104,0;-4.8907,-2.9577,0;-3.0101,-.1421,0;-5.3582,-.6096,0;-1.3948,-8.1446,0;-1.735,2.0001,0;-1.7254,2.1708,0;-6.0027,-4.2856,0;-4.1222,-1.47,0;-4.0303,-1.7217,0;-4.3482,-7.367,0;-2.6787,-5.3735,0;-3.1954,-8.3339,0;-1.5245,-6.3386,0;-4.9391,-5.7412,0;-3.827,-4.4133,0;-3.0481,2.1489,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0376,.0273,0;-6.5082,.3534,0;-7.2749,.9955,0;-7.2126,.2911,0;-7.3372,1.6998,0;-6.6951,2.4665,0;-7.3995,2.4042,0;-6.6827,-2.7613,0;-7.4494,-2.1193,0;-7.3871,-2.8236,0;-6.8696,-.6482,0;-7.5117,-1.4149,0;-7.574,-.7105,0;-2.0599,-9.0432,0;-1.075,-9.2159,0;-1.6538,-9.622,0;-.2839,-8.2713,0;-.6269,-7.332,0;.0143,-7.6302,0;-1.9388,.1777,0;-1.7661,1.1627,0;-5.8039,.4157,0;-5.1618,1.1824,0;-3.3299,.9292,0;-4.3952,.5404,0;-5.9784,-2.699,0;-5.9285,1.8245,0;-6.103,-1.2903,0;0,2.5104,0;-4.421,-2.7862,0;-2.6268,-.4631,0;-5.8507,-.5233,0;

Duplicates CHEMBL5189874

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189874.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189874.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189874.sdf

Formula	C₃₀H₄₅N₅O₅
MW	555.72
InChIKey	DKECJEAQTQKSRK-UFPRBIJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	86
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.17
logP	3.539
PSA	136.71
MR	160.888
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.41503
PM7_Total_Energy_ev	-6701.48484
PM7_Electronic_Energy_ev	-69360.44425
PM7_Dipole_Debye	6.66679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.998
PM7_LUMO_Energy_ev	-0.191
PM7_COSMO_Area_square_ang	579.96
PM7_COSMO_Volue_cubic_ang	717.75
PM7_Electron_Affinity_ev	0.191
PM7_Ionization_Energy_ev	7.998
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-4.0945
PM7_Electronigativity_ev	4.0945
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	2.147422857691815
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(~{E})-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-~{N}-[(1~{S})-1-formyl-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]-4-methyl-pentanamide
SMILES	c1cc(ccc1C=CC(=O)NC(C(=O)NC(C(=O)NC(C=O)CC2C(=O)NCCC2)CC(C)C)C(C)C)N(C)C
Canonical_SMILES	O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)/C=C/c1ccc(cc1)N(C)C)CC(C)C
InChI	1/C30H45N5O5/c1-19(2)16-25(29(39)32-23(18-36)17-22-8-7-15-31-28(22)38)33-30(40)27(20(3)4)34-26(37)14-11-21-9-12-24(13-10-21)35(5)6/h9-14,18-20,22-23,25,27H,7-8,15-17H2,1-6H3,(H,31,38)(H,32,39)(H,33,40)(H,34,37)/f/h31-34H
InChI_3D	1S/C30H45N5O5/c1-19(2)16-25(29(39)32-23(18-36)17-22-8-7-15-31-28(22)38)33-30(40)27(20(3)4)34-26(37)14-11-21-9-12-24(13-10-21)35(5)6/h9-14,18-20,22-23,25,27H,7-8,15-17H2,1-6H3,(H,31,38)(H,32,39)(H,33,40)(H,34,37)/b14-11+/t22-,23-,25-,27-/m0/s1
AuxInfo	1/1/N:18,19,20,21,22,23,14,15,1,2,8,3,4,9,16,25,24,10,29,30,5,17,26,6,27,11,28,7,12,13,31,33,34,32,35,37,38,36,39,40/E:(1,2)(3,4)(5,6)(9,10)(12,13)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;w8;;s9;;;;s14;s14;s7s15;;;;;;;s17;;s10s24;s12s25;s13;s18s19s25;s20s21s28;s7s16;s11s28;s12s26;s13s27;s6s22s23;d7;d10;d11;d12;d13;s1;s2;s3;s4;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:-3.8783,-7.1962,0;-2.7643,-5.8661,0;-3.1076,-7.8416,0;-1.9937,-6.5115,0;-3.7027,-6.2117,0;-2.1614,-7.5025,0;-.8675,1.5027,0;-4.4694,-5.5697,0;-4.2967,-4.5847,0;-2.6648,1.8279,0;-5.0634,-3.9427,0;-3.9495,-.485,0;-5.0153,-1.549,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-6.8916,.6745,0;-7.0162,2.0832,0;-7.0661,-2.4403,0;-7.1907,-1.0316,0;-1.5675,-9.1295,0;-.4554,-7.8016,0;-1.8525,.6702,0;-5.4828,.7991,0;-2.8375,.8429,0;-4.7162,.157,0;-5.6573,-2.3157,0;-6.2495,1.4411,0;-6.424,-1.6736,0;0,2.0104,0;-4.8907,-2.9577,0;-3.0101,-.1421,0;-5.3582,-.6096,0;-1.3948,-8.1446,0;-1.735,2.0001,0;-1.7254,2.1708,0;-6.0027,-4.2856,0;-4.1222,-1.47,0;-4.0303,-1.7217,0;-4.3482,-7.367,0;-2.6787,-5.3735,0;-3.1954,-8.3339,0;-1.5245,-6.3386,0;-4.9391,-5.7412,0;-3.827,-4.4133,0;-3.0481,2.1489,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0376,.0273,0;-6.5082,.3534,0;-7.2749,.9955,0;-7.2126,.2911,0;-7.3372,1.6998,0;-6.6951,2.4665,0;-7.3995,2.4042,0;-6.6827,-2.7613,0;-7.4494,-2.1193,0;-7.3871,-2.8236,0;-6.8696,-.6482,0;-7.5117,-1.4149,0;-7.574,-.7105,0;-2.0599,-9.0432,0;-1.075,-9.2159,0;-1.6538,-9.622,0;-.2839,-8.2713,0;-.6269,-7.332,0;.0143,-7.6302,0;-1.9388,.1777,0;-1.7661,1.1627,0;-5.8039,.4157,0;-5.1618,1.1824,0;-3.3299,.9292,0;-4.3952,.5404,0;-5.9784,-2.699,0;-5.9285,1.8245,0;-6.103,-1.2903,0;0,2.5104,0;-4.421,-2.7862,0;-2.6268,-.4631,0;-5.8507,-.5233,0;
Duplicates	CHEMBL5189874
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189874.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189874.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189874.sdf