CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189974 (2532126)

Formula C₃₁H₄₆N₄O₅

MW 554.73

InChIKey ZJWJCZGYCUTEHH-VVOWPLACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 87

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.14

logP 4.5964

PSA 133.47

MR 161.261

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.8786

PM7_Total_Energy_ev -6652.25938

PM7_Electronic_Energy_ev -69256.36849

PM7_Dipole_Debye 4.7383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 584.48

PM7_COSMO_Volue_cubic_ang 726.58

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 8.775

PM7_Global_Hardness_ev 4.3875

PM7_Global_Softness_ev 0.22792022792022792

PM7_Chemical_Potential_ev -4.9475

PM7_Electronigativity_ev 4.9475

PM7_Back_Donation_Energy_ev -1.096875

PM7_Electrophilicity_ev 2.789487891737892

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

InChI 1/C31H46N4O5/c1-19(2)16-26(30(39)33-25(18-36)17-24-8-7-15-32-29(24)38)34-31(40)28(21(5)6)35-27(37)14-11-22-9-12-23(13-10-22)20(3)4/h9-14,18-21,24-26,28H,7-8,15-17H2,1-6H3,(H,32,38)(H,33,39)(H,34,40)(H,35,37)/f/h32-35H

InChI_3D 1S/C31H46N4O5/c1-19(2)16-26(30(39)33-25(18-36)17-24-8-7-15-32-29(24)38)34-31(40)28(21(5)6)35-27(37)14-11-22-9-12-23(13-10-22)20(3)4/h9-14,18-21,24-26,28H,7-8,15-17H2,1-6H3,(H,32,38)(H,33,39)(H,34,40)(H,35,37)/b14-11+/t24-,25-,26-,28-/m0/s1

AuxInfo 1/1/N:20,21,18,19,22,23,14,15,1,2,8,3,4,9,16,25,24,10,30,26,31,5,6,17,27,28,11,29,7,12,13,32,34,35,33,37,38,36,39,40/E:(1,2)(3,4)(5,6)(9,10)(12,13)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;w8;;s9;;;;s14;s14;s7s15;;;;;;;s17;;s6s18s19;s10s24;s12s25;s13;s20s21s25;s22s23s29;s7s16;s11s29;s12s27;s13s28;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;s35;/rC:-9.7348,-2.7618,0;-9.1445,-1.1303,0;-10.68,-2.4199,0;-10.0898,-.7884,0;-8.9718,-2.1153,0;-10.8623,-1.4314,0;-.8675,1.5027,0;-8.0315,-2.4555,0;-7.2667,-1.8113,0;-.8627,-2.4287,0;-6.3263,-2.1515,0;-3.5082,-2.3925,0;-4.9614,-2.7878,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-12.8481,-1.7764,0;-12.1677,.1043,0;-3.966,-5.5215,0;-2.806,-6.3304,0;-5.2213,-.5669,0;-3.9408,.0333,0;-1.4629,-1.1481,0;-3.1571,-4.3615,0;-12.5079,-.836,0;-1.8031,-2.0885,0;-3.3327,-3.377,0;-4.6212,-1.8474,0;-2.9815,-5.3459,0;-4.281,-.9071,0;0,2.0104,0;-5.5615,-1.5072,0;-2.7434,-1.7483,0;-4.3171,-3.5526,0;-1.735,2.0001,0;-.6871,-3.4131,0;-6.1508,-3.1359,0;-4.4486,-2.0523,0;-5.9459,-2.9633,0;-9.6463,-3.254,0;-8.7617,-.8088,0;-11.0615,-2.7431,0;-10.1761,-.2959,0;-7.9437,-2.9478,0;-7.3545,-1.319,0;-.4803,-2.1065,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;-12.378,-1.9465,0;-13.0182,-2.2466,0;-13.3183,-1.6063,0;-12.6379,.2744,0;-11.6976,-.0658,0;-11.9976,.5745,0;-3.8782,-6.0137,0;-4.0538,-5.0293,0;-4.4583,-5.6093,0;-3.2982,-6.4182,0;-2.3138,-6.2426,0;-2.7182,-6.8227,0;-5.3914,-1.037,0;-5.0512,-.0967,0;-5.6915,-.3968,0;-4.411,.2034,0;-3.4706,-.1368,0;-3.7707,.5035,0;-.9927,-1.3182,0;-1.933,-.978,0;-3.6493,-4.4493,0;-2.6649,-4.2737,0;-12.9781,-.6659,0;-1.9732,-2.5586,0;-2.8404,-3.2892,0;-4.151,-2.0175,0;-2.4893,-5.2582,0;-3.8108,-1.0772,0;0,2.5104,0;-5.6493,-1.015,0;-2.8312,-1.256,0;-4.4872,-4.0227,0;

Duplicates CHEMBL5189974

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189974.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189974.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189974.sdf

Formula	C₃₁H₄₆N₄O₅
MW	554.73
InChIKey	ZJWJCZGYCUTEHH-VVOWPLACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	87
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.14
logP	4.5964
PSA	133.47
MR	161.261
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.8786
PM7_Total_Energy_ev	-6652.25938
PM7_Electronic_Energy_ev	-69256.36849
PM7_Dipole_Debye	4.7383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	584.48
PM7_COSMO_Volue_cubic_ang	726.58
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	8.775
PM7_Global_Hardness_ev	4.3875
PM7_Global_Softness_ev	0.22792022792022792
PM7_Chemical_Potential_ev	-4.9475
PM7_Electronigativity_ev	4.9475
PM7_Back_Donation_Energy_ev	-1.096875
PM7_Electrophilicity_ev	2.789487891737892
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-formyl-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]-2-[[(2~{S})-2-[[(~{E})-3-(4-isopropylphenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-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)C(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)C(C)C)CC(C)C
InChI	1/C31H46N4O5/c1-19(2)16-26(30(39)33-25(18-36)17-24-8-7-15-32-29(24)38)34-31(40)28(21(5)6)35-27(37)14-11-22-9-12-23(13-10-22)20(3)4/h9-14,18-21,24-26,28H,7-8,15-17H2,1-6H3,(H,32,38)(H,33,39)(H,34,40)(H,35,37)/f/h32-35H
InChI_3D	1S/C31H46N4O5/c1-19(2)16-26(30(39)33-25(18-36)17-24-8-7-15-32-29(24)38)34-31(40)28(21(5)6)35-27(37)14-11-22-9-12-23(13-10-22)20(3)4/h9-14,18-21,24-26,28H,7-8,15-17H2,1-6H3,(H,32,38)(H,33,39)(H,34,40)(H,35,37)/b14-11+/t24-,25-,26-,28-/m0/s1
AuxInfo	1/1/N:20,21,18,19,22,23,14,15,1,2,8,3,4,9,16,25,24,10,30,26,31,5,6,17,27,28,11,29,7,12,13,32,34,35,33,37,38,36,39,40/E:(1,2)(3,4)(5,6)(9,10)(12,13)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;w8;;s9;;;;s14;s14;s7s15;;;;;;;s17;;s6s18s19;s10s24;s12s25;s13;s20s21s25;s22s23s29;s7s16;s11s29;s12s27;s13s28;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;s35;/rC:-9.7348,-2.7618,0;-9.1445,-1.1303,0;-10.68,-2.4199,0;-10.0898,-.7884,0;-8.9718,-2.1153,0;-10.8623,-1.4314,0;-.8675,1.5027,0;-8.0315,-2.4555,0;-7.2667,-1.8113,0;-.8627,-2.4287,0;-6.3263,-2.1515,0;-3.5082,-2.3925,0;-4.9614,-2.7878,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-12.8481,-1.7764,0;-12.1677,.1043,0;-3.966,-5.5215,0;-2.806,-6.3304,0;-5.2213,-.5669,0;-3.9408,.0333,0;-1.4629,-1.1481,0;-3.1571,-4.3615,0;-12.5079,-.836,0;-1.8031,-2.0885,0;-3.3327,-3.377,0;-4.6212,-1.8474,0;-2.9815,-5.3459,0;-4.281,-.9071,0;0,2.0104,0;-5.5615,-1.5072,0;-2.7434,-1.7483,0;-4.3171,-3.5526,0;-1.735,2.0001,0;-.6871,-3.4131,0;-6.1508,-3.1359,0;-4.4486,-2.0523,0;-5.9459,-2.9633,0;-9.6463,-3.254,0;-8.7617,-.8088,0;-11.0615,-2.7431,0;-10.1761,-.2959,0;-7.9437,-2.9478,0;-7.3545,-1.319,0;-.4803,-2.1065,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;-12.378,-1.9465,0;-13.0182,-2.2466,0;-13.3183,-1.6063,0;-12.6379,.2744,0;-11.6976,-.0658,0;-11.9976,.5745,0;-3.8782,-6.0137,0;-4.0538,-5.0293,0;-4.4583,-5.6093,0;-3.2982,-6.4182,0;-2.3138,-6.2426,0;-2.7182,-6.8227,0;-5.3914,-1.037,0;-5.0512,-.0967,0;-5.6915,-.3968,0;-4.411,.2034,0;-3.4706,-.1368,0;-3.7707,.5035,0;-.9927,-1.3182,0;-1.933,-.978,0;-3.6493,-4.4493,0;-2.6649,-4.2737,0;-12.9781,-.6659,0;-1.9732,-2.5586,0;-2.8404,-3.2892,0;-4.151,-2.0175,0;-2.4893,-5.2582,0;-3.8108,-1.0772,0;0,2.5104,0;-5.6493,-1.015,0;-2.8312,-1.256,0;-4.4872,-4.0227,0;
Duplicates	CHEMBL5189974
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189974.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189974.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189974.sdf