CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11818 (9540)

Formula C₂₇H₃₄N₄O₅

MW 494.59

InChIKey PLVGDGRBPMVYPB-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 2.2442

PSA 104.98

MR 143.675

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.62874

PM7_Total_Energy_ev -5995.9544

PM7_Electronic_Energy_ev -61258.66737

PM7_Dipole_Debye 5.50853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev 0.041

PM7_COSMO_Area_square_ang 467.93

PM7_COSMO_Volue_cubic_ang 593.21

PM7_Electron_Affinity_ev -0.041

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 9.016

PM7_Global_Hardness_ev 4.508

PM7_Global_Softness_ev 0.22182786157941436

PM7_Chemical_Potential_ev -4.467

PM7_Electronigativity_ev 4.467

PM7_Back_Donation_Energy_ev -1.127

PM7_Electrophilicity_ev 2.2131864463176574

OPENEYE_Name (3~{R},6~{R})-3-indan-2-yl-1-[(1~{R})-1-(2-methyloxazol-4-yl)-2-morpholino-2-oxo-ethyl]-6-[(1~{S})-1-methylpropyl]piperazine-2,5-dione

SMILES c1ccc2c(c1)CC(C2)C3C(=O)N(C(C(=O)N3)C(C)CC)C(c4coc(n4)C)C(=O)N5CCOCC5

Canonical_SMILES CC[C@@H]([C@@H]1C(=O)N[C@@H](C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(n1)C)C1Cc2c(C1)cccc2)C

InChI 1/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/f/h29H

InChI_3D 1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1

AuxInfo 1/1/N:23,24,22,25,1,2,3,4,15,16,17,18,13,14,5,27,9,6,7,21,8,19,20,26,11,10,12,28,29,31,30,33,32,34,36,35/E:(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;;;;s6;s7;;;s15;s16;s10;s11;s13s14s19;s9;;;s23;s8s12;s20s24s25;s8d9;s11s19;s10s20s26;s12s15s16;d10;d11;d12;s5s9;s17s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s29;/rC:-3.7312,-2.749,0;-3.2574,-3.6363,0;-3.2047,-1.8921,0;-2.2572,-3.6666,0;-1.4715,4.0709,0;-2.1998,-1.9313,0;-1.7254,-2.8197,0;-.8826,3.2626,0;-2.4252,2.7618,0;0,1.0051,0;1.7348,0,0;.8674,4.2626,0;-1.5014,-1.2058,0;-.7339,-2.6432,0;2.598,4.2601,0;1.7305,5.7626,0;3.4686,4.7627,0;2.6011,6.2652,0;;1.7348,1.0051,0;-.5955,-1.6456,0;-3.841,1.7332,0;5.4266,.3468,0;3.6332,1.6824,0;4.4421,.5223,0;.8674,3.2626,0;3.4576,.6979,0;-1.4723,2.4532,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,4.7626,0;-.8675,1.5026,0;2.6001,-.5012,0;.0014,4.7626,0;-2.4242,3.7663,0;3.4745,5.7678,0;-4.2309,-2.7339,0;-3.521,-4.0611,0;-3.4402,-1.4511,0;-2.022,-4.1078,0;-1.3162,4.5461,0;-1.8959,-.8987,0;-1.2372,-.7813,0;-.2342,-2.6597,0;-.6982,-3.1419,0;2.2759,3.8777,0;2.919,3.8767,0;1.5591,6.2323,0;1.2383,5.6749,0;3.6386,4.2925,0;3.9613,4.8476,0;2.9209,6.6495,0;2.2789,6.6476,0;-.4925,.0864,0;1.9076,1.4743,0;-.1101,-1.7657,0;-4.1349,2.1377,0;-4.2455,1.4393,0;-3.5471,1.3287,0;5.5143,.839,0;5.3388,-.1454,0;5.9188,.259,0;3.1409,1.7701,0;4.1254,1.5946,0;3.7209,2.1746,0;4.3543,.0301,0;4.5299,1.0146,0;1.3674,3.2626,0;3.3699,.2057,0;.8674,-.9976,0;

Duplicates DB11818

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11818.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11818.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11818.sdf

Formula	C₂₇H₃₄N₄O₅
MW	494.59
InChIKey	PLVGDGRBPMVYPB-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	2.2442
PSA	104.98
MR	143.675
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.62874
PM7_Total_Energy_ev	-5995.9544
PM7_Electronic_Energy_ev	-61258.66737
PM7_Dipole_Debye	5.50853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	0.041
PM7_COSMO_Area_square_ang	467.93
PM7_COSMO_Volue_cubic_ang	593.21
PM7_Electron_Affinity_ev	-0.041
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	9.016
PM7_Global_Hardness_ev	4.508
PM7_Global_Softness_ev	0.22182786157941436
PM7_Chemical_Potential_ev	-4.467
PM7_Electronigativity_ev	4.467
PM7_Back_Donation_Energy_ev	-1.127
PM7_Electrophilicity_ev	2.2131864463176574
OPENEYE_Name	(3~{R},6~{R})-3-indan-2-yl-1-[(1~{R})-1-(2-methyloxazol-4-yl)-2-morpholino-2-oxo-ethyl]-6-[(1~{S})-1-methylpropyl]piperazine-2,5-dione
SMILES	c1ccc2c(c1)CC(C2)C3C(=O)N(C(C(=O)N3)C(C)CC)C(c4coc(n4)C)C(=O)N5CCOCC5
Canonical_SMILES	CC[C@@H]([C@@H]1C(=O)N[C@@H](C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(n1)C)C1Cc2c(C1)cccc2)C
InChI	1/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/f/h29H
InChI_3D	1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1
AuxInfo	1/1/N:23,24,22,25,1,2,3,4,15,16,17,18,13,14,5,27,9,6,7,21,8,19,20,26,11,10,12,28,29,31,30,33,32,34,36,35/E:(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;;;;s6;s7;;;s15;s16;s10;s11;s13s14s19;s9;;;s23;s8s12;s20s24s25;s8d9;s11s19;s10s20s26;s12s15s16;d10;d11;d12;s5s9;s17s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s29;/rC:-3.7312,-2.749,0;-3.2574,-3.6363,0;-3.2047,-1.8921,0;-2.2572,-3.6666,0;-1.4715,4.0709,0;-2.1998,-1.9313,0;-1.7254,-2.8197,0;-.8826,3.2626,0;-2.4252,2.7618,0;0,1.0051,0;1.7348,0,0;.8674,4.2626,0;-1.5014,-1.2058,0;-.7339,-2.6432,0;2.598,4.2601,0;1.7305,5.7626,0;3.4686,4.7627,0;2.6011,6.2652,0;;1.7348,1.0051,0;-.5955,-1.6456,0;-3.841,1.7332,0;5.4266,.3468,0;3.6332,1.6824,0;4.4421,.5223,0;.8674,3.2626,0;3.4576,.6979,0;-1.4723,2.4532,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,4.7626,0;-.8675,1.5026,0;2.6001,-.5012,0;.0014,4.7626,0;-2.4242,3.7663,0;3.4745,5.7678,0;-4.2309,-2.7339,0;-3.521,-4.0611,0;-3.4402,-1.4511,0;-2.022,-4.1078,0;-1.3162,4.5461,0;-1.8959,-.8987,0;-1.2372,-.7813,0;-.2342,-2.6597,0;-.6982,-3.1419,0;2.2759,3.8777,0;2.919,3.8767,0;1.5591,6.2323,0;1.2383,5.6749,0;3.6386,4.2925,0;3.9613,4.8476,0;2.9209,6.6495,0;2.2789,6.6476,0;-.4925,.0864,0;1.9076,1.4743,0;-.1101,-1.7657,0;-4.1349,2.1377,0;-4.2455,1.4393,0;-3.5471,1.3287,0;5.5143,.839,0;5.3388,-.1454,0;5.9188,.259,0;3.1409,1.7701,0;4.1254,1.5946,0;3.7209,2.1746,0;4.3543,.0301,0;4.5299,1.0146,0;1.3674,3.2626,0;3.3699,.2057,0;.8674,-.9976,0;
Duplicates	DB11818
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11818.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11818.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11818.sdf