CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177727_t0 (93984)

Formula C₂₅H₃₁N₃O₅

MW 453.54

InChIKey WMLLJSBRSSYYPT-ZFAKBIADNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.0955

PSA 121.44

MR 128.192

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.62703

PM7_Total_Energy_ev -5525.14079

PM7_Electronic_Energy_ev -53050.82103

PM7_Dipole_Debye 4.78622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 448.4

PM7_COSMO_Volue_cubic_ang 572.95

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 8.971

PM7_Global_Hardness_ev 4.4855

PM7_Global_Softness_ev 0.22294058633374206

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -1.121375

PM7_Electrophilicity_ev 2.7395837977928883

OPENEYE_Name (2~{E},4~{E})-~{N}-[(1~{S})-3-[[(1~{S})-2-methyl-1-[(3~{R},4~{S})-4-methyl-2,5-dioxo-pyrrolidine-3-carbonyl]propyl]amino]-3-oxo-1-phenyl-propyl]hexa-2,4-dienamide

SMILES c1ccc(cc1)C(CC(=O)NC(C(=O)C2C(=O)NC(=O)C2C)C(C)C)NC(=O)C=CC=CC

Canonical_SMILES C/C=C/C=C/C(=O)N[C@H](c1ccccc1)CC(=O)N[C@H](C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C)C(C)C

InChI 1/C25H31N3O5/c1-5-6-8-13-19(29)26-18(17-11-9-7-10-12-17)14-20(30)27-22(15(2)3)23(31)21-16(4)24(32)28-25(21)33/h5-13,15-16,18,21-22H,14H2,1-4H3,(H,26,29)(H,27,30)(H,28,32,33)/f/h26-28H

InChI_3D 1S/C25H31N3O5/c1-5-6-8-13-19(29)26-18(17-11-9-7-10-12-17)14-20(30)27-22(15(2)3)23(31)21-16(4)24(32)28-25(21)33/h5-13,15-16,18,21-22H,14H2,1-4H3,(H,26,29)(H,27,30)(H,28,32,33)/b6-5+,13-8+/t16-,18-,21+,22-/m0/s1

AuxInfo 1/1/N:18,20,21,19,12,11,1,9,2,3,4,5,10,22,25,17,6,23,13,15,16,24,14,8,7,27,28,26,31,33,32,30,29/E:(2,3)(9,10)(11,12)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;w9;s9;w11;s10;;;s7s14;s8s16;s12;s17;;;s15;s6s22;s14;s20s21s24;s7s8;s13s23;s15s24;d7;d8;d13;d14;d15;s1;s2;s3;s4;s5;s9;s10;s11;s12;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;/rC:-5.6694,3.7874,0;-6.0796,2.8754,0;-4.675,3.894,0;-5.4894,2.0616,0;-4.0849,3.0802,0;-4.4891,2.1599,0;-.3065,.9518,0;1.3133,.9518,0;-5.8903,-1.018,0;-4.9771,-1.4255,0;-6.6998,-1.6051,0;-7.613,-1.1975,0;-4.1676,-.8384,0;.1037,-.9946,0;-2.2876,-.8758,0;;1.0015,0,0;-8.4226,-1.7846,0;1.9793,-.2095,0;-.9283,-2.9783,0;.4683,-3.2008,0;-2.8746,-.0663,0;-3.4617,.7432,0;-.7059,-1.5817,0;-.1188,-2.3912,0;.5008,1.5426,0;-4.2712,.1562,0;-1.2929,-.7722,0;-1.2577,1.2604,0;2.2648,1.2595,0;-3.2544,-1.246,0;1.0168,-1.4021,0;-2.6951,-1.789,0;-5.9629,4.1922,0;-6.5769,2.8243,0;-4.4719,4.3508,0;-5.6945,1.6056,0;-3.5877,3.1335,0;-5.9421,-.5207,0;-4.9253,-1.9228,0;-6.648,-2.1024,0;-7.6649,-.7002,0;-.4893,-.1031,0;.9488,-.4972,0;-8.129,-2.1894,0;-8.7161,-1.3798,0;-8.8273,-2.0781,0;2.0841,.2794,0;1.8746,-.6984,0;2.4682,-.3142,0;-1.2219,-2.5735,0;-.6348,-3.3831,0;-1.3331,-3.2718,0;.873,-2.9072,0;.0635,-3.4943,0;.7618,-3.6055,0;-2.4699,.2273,0;-3.2794,-.3598,0;-3.057,1.0368,0;-1.1106,-1.8752,0;.286,-2.0977,0;.5,2.0426,0;-4.7278,.3599,0;-1.0892,-.3156,0;

Duplicates ChEBI177727_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177727_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177727_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177727_t0.sdf

Formula	C₂₅H₃₁N₃O₅
MW	453.54
InChIKey	WMLLJSBRSSYYPT-ZFAKBIADNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.0955
PSA	121.44
MR	128.192
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.62703
PM7_Total_Energy_ev	-5525.14079
PM7_Electronic_Energy_ev	-53050.82103
PM7_Dipole_Debye	4.78622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	448.4
PM7_COSMO_Volue_cubic_ang	572.95
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	8.971
PM7_Global_Hardness_ev	4.4855
PM7_Global_Softness_ev	0.22294058633374206
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-1.121375
PM7_Electrophilicity_ev	2.7395837977928883
OPENEYE_Name	(2~{E},4~{E})-~{N}-[(1~{S})-3-[[(1~{S})-2-methyl-1-[(3~{R},4~{S})-4-methyl-2,5-dioxo-pyrrolidine-3-carbonyl]propyl]amino]-3-oxo-1-phenyl-propyl]hexa-2,4-dienamide
SMILES	c1ccc(cc1)C(CC(=O)NC(C(=O)C2C(=O)NC(=O)C2C)C(C)C)NC(=O)C=CC=CC
Canonical_SMILES	C/C=C/C=C/C(=O)N[C@H](c1ccccc1)CC(=O)N[C@H](C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C)C(C)C
InChI	1/C25H31N3O5/c1-5-6-8-13-19(29)26-18(17-11-9-7-10-12-17)14-20(30)27-22(15(2)3)23(31)21-16(4)24(32)28-25(21)33/h5-13,15-16,18,21-22H,14H2,1-4H3,(H,26,29)(H,27,30)(H,28,32,33)/f/h26-28H
InChI_3D	1S/C25H31N3O5/c1-5-6-8-13-19(29)26-18(17-11-9-7-10-12-17)14-20(30)27-22(15(2)3)23(31)21-16(4)24(32)28-25(21)33/h5-13,15-16,18,21-22H,14H2,1-4H3,(H,26,29)(H,27,30)(H,28,32,33)/b6-5+,13-8+/t16-,18-,21+,22-/m0/s1
AuxInfo	1/1/N:18,20,21,19,12,11,1,9,2,3,4,5,10,22,25,17,6,23,13,15,16,24,14,8,7,27,28,26,31,33,32,30,29/E:(2,3)(9,10)(11,12)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;w9;s9;w11;s10;;;s7s14;s8s16;s12;s17;;;s15;s6s22;s14;s20s21s24;s7s8;s13s23;s15s24;d7;d8;d13;d14;d15;s1;s2;s3;s4;s5;s9;s10;s11;s12;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;/rC:-5.6694,3.7874,0;-6.0796,2.8754,0;-4.675,3.894,0;-5.4894,2.0616,0;-4.0849,3.0802,0;-4.4891,2.1599,0;-.3065,.9518,0;1.3133,.9518,0;-5.8903,-1.018,0;-4.9771,-1.4255,0;-6.6998,-1.6051,0;-7.613,-1.1975,0;-4.1676,-.8384,0;.1037,-.9946,0;-2.2876,-.8758,0;;1.0015,0,0;-8.4226,-1.7846,0;1.9793,-.2095,0;-.9283,-2.9783,0;.4683,-3.2008,0;-2.8746,-.0663,0;-3.4617,.7432,0;-.7059,-1.5817,0;-.1188,-2.3912,0;.5008,1.5426,0;-4.2712,.1562,0;-1.2929,-.7722,0;-1.2577,1.2604,0;2.2648,1.2595,0;-3.2544,-1.246,0;1.0168,-1.4021,0;-2.6951,-1.789,0;-5.9629,4.1922,0;-6.5769,2.8243,0;-4.4719,4.3508,0;-5.6945,1.6056,0;-3.5877,3.1335,0;-5.9421,-.5207,0;-4.9253,-1.9228,0;-6.648,-2.1024,0;-7.6649,-.7002,0;-.4893,-.1031,0;.9488,-.4972,0;-8.129,-2.1894,0;-8.7161,-1.3798,0;-8.8273,-2.0781,0;2.0841,.2794,0;1.8746,-.6984,0;2.4682,-.3142,0;-1.2219,-2.5735,0;-.6348,-3.3831,0;-1.3331,-3.2718,0;.873,-2.9072,0;.0635,-3.4943,0;.7618,-3.6055,0;-2.4699,.2273,0;-3.2794,-.3598,0;-3.057,1.0368,0;-1.1106,-1.8752,0;.286,-2.0977,0;.5,2.0426,0;-4.7278,.3599,0;-1.0892,-.3156,0;
Duplicates	ChEBI177727_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177727_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177727_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177727_t0.sdf