CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02128_t1 (2387)

Formula C₂₇H₂₉N₃O₅

MW 475.54

InChIKey CTQKGJXCVKXEDU-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

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 2.79

logP 3.3783

PSA 117.62

MR 130.279

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.6607

PM7_Total_Energy_ev -5742.6768

PM7_Electronic_Energy_ev -53957.91039

PM7_Dipole_Debye 3.06131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 472.91

PM7_COSMO_Volue_cubic_ang 588.28

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 9.081

PM7_Global_Hardness_ev 4.5405

PM7_Global_Softness_ev 0.22024006166721727

PM7_Chemical_Potential_ev -5.1515

PM7_Electronigativity_ev 5.1515

PM7_Back_Donation_Energy_ev -1.135125

PM7_Electrophilicity_ev 2.9223601200308336

OPENEYE_Name 3-pyridylmethyl ~{N}-[(1~{S})-1-benzyl-2-[[(1~{S},2~{R})-2-hydroxy-3-oxo-1-(2-phenylethyl)propyl]amino]-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)CCC(C(C=O)O)NC(=O)C(Cc2ccccc2)NC(=O)OCc3cccnc3

Canonical_SMILES O=C[C@@H]([C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1)CCc1ccccc1)O

InChI 1/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17-18,23-25,32H,13-14,16,19H2,(H,29,33)(H,30,34)/f/h29-30H

InChI_3D 1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17-18,23-25,32H,13-14,16,19H2,(H,29,33)(H,30,34)/t23-,24-,25-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,21,25,13,22,14,24,23,15,16,17,26,27,18,19,20,28,29,30,34,31,32,33,35/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;;;;s15;s16;s17;s18;s21;s18s25;s19s22;d13s14;s19s26;s20s27;s18;d19;d20;d24;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s27;s29;s30;s31;/rC:11.5371,.7552,0;7.9575,2.7334,0;11.5386,-.2449,0;10.6733,1.259,0;7.9589,1.7334,0;7.0936,3.2372,0;-.8675,.4975,0;10.6673,-.7462,0;9.802,.7576,0;7.0877,1.2321,0;6.2224,2.7359,0;;-.8675,1.5027,0;.8675,1.5027,0;9.7946,-.2475,0;6.215,1.7308,0;.8675,.4975,0;6.3276,-2.2425,0;5.6956,-.8755,0;3.4648,-.0063,0;8.9279,-.7462,0;4.6982,.858,0;1.7328,-.0038,0;5.4609,-2.7412,0;8.0611,-1.245,0;7.1944,-1.7437,0;5.1969,-.0088,0;0,2.0104,0;6.6956,-.877,0;4.3301,-.5075,0;6.8264,-3.1092,0;5.1944,-1.7408,0;3.4663,.9937,0;5.4594,-3.7412,0;2.5981,-.505,0;11.9705,1.0045,0;8.3909,2.9828,0;11.9716,-.4949,0;10.6747,1.759,0;8.3919,1.4834,0;7.0951,3.7372,0;-1.3001,.2469,0;10.6681,-1.2462,0;9.3701,1.0095,0;7.0884,.7321,0;5.7904,2.9878,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.0783,-1.8091,0;9.1773,-1.1796,0;8.6785,-.3129,0;4.2648,.6086,0;4.4488,1.2913,0;1.9834,.4289,0;1.4822,-.4364,0;5.0282,-2.4906,0;8.3105,-1.6784,0;7.8118,-.8116,0;7.4438,-2.1771,0;5.6303,.2406,0;6.9463,-.4443,0;4.3294,-1.0075,0;6.5757,-3.5419,0;

Duplicates DB02128_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02128_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02128_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02128_t1.sdf

Formula	C₂₇H₂₉N₃O₅
MW	475.54
InChIKey	CTQKGJXCVKXEDU-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
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	2.79
logP	3.3783
PSA	117.62
MR	130.279
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.6607
PM7_Total_Energy_ev	-5742.6768
PM7_Electronic_Energy_ev	-53957.91039
PM7_Dipole_Debye	3.06131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	472.91
PM7_COSMO_Volue_cubic_ang	588.28
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	9.081
PM7_Global_Hardness_ev	4.5405
PM7_Global_Softness_ev	0.22024006166721727
PM7_Chemical_Potential_ev	-5.1515
PM7_Electronigativity_ev	5.1515
PM7_Back_Donation_Energy_ev	-1.135125
PM7_Electrophilicity_ev	2.9223601200308336
OPENEYE_Name	3-pyridylmethyl ~{N}-[(1~{S})-1-benzyl-2-[[(1~{S},2~{R})-2-hydroxy-3-oxo-1-(2-phenylethyl)propyl]amino]-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CCC(C(C=O)O)NC(=O)C(Cc2ccccc2)NC(=O)OCc3cccnc3
Canonical_SMILES	O=C[C@@H]([C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1)CCc1ccccc1)O
InChI	1/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17-18,23-25,32H,13-14,16,19H2,(H,29,33)(H,30,34)/f/h29-30H
InChI_3D	1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17-18,23-25,32H,13-14,16,19H2,(H,29,33)(H,30,34)/t23-,24-,25-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,21,25,13,22,14,24,23,15,16,17,26,27,18,19,20,28,29,30,34,31,32,33,35/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;;;;s15;s16;s17;s18;s21;s18s25;s19s22;d13s14;s19s26;s20s27;s18;d19;d20;d24;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s27;s29;s30;s31;/rC:11.5371,.7552,0;7.9575,2.7334,0;11.5386,-.2449,0;10.6733,1.259,0;7.9589,1.7334,0;7.0936,3.2372,0;-.8675,.4975,0;10.6673,-.7462,0;9.802,.7576,0;7.0877,1.2321,0;6.2224,2.7359,0;;-.8675,1.5027,0;.8675,1.5027,0;9.7946,-.2475,0;6.215,1.7308,0;.8675,.4975,0;6.3276,-2.2425,0;5.6956,-.8755,0;3.4648,-.0063,0;8.9279,-.7462,0;4.6982,.858,0;1.7328,-.0038,0;5.4609,-2.7412,0;8.0611,-1.245,0;7.1944,-1.7437,0;5.1969,-.0088,0;0,2.0104,0;6.6956,-.877,0;4.3301,-.5075,0;6.8264,-3.1092,0;5.1944,-1.7408,0;3.4663,.9937,0;5.4594,-3.7412,0;2.5981,-.505,0;11.9705,1.0045,0;8.3909,2.9828,0;11.9716,-.4949,0;10.6747,1.759,0;8.3919,1.4834,0;7.0951,3.7372,0;-1.3001,.2469,0;10.6681,-1.2462,0;9.3701,1.0095,0;7.0884,.7321,0;5.7904,2.9878,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.0783,-1.8091,0;9.1773,-1.1796,0;8.6785,-.3129,0;4.2648,.6086,0;4.4488,1.2913,0;1.9834,.4289,0;1.4822,-.4364,0;5.0282,-2.4906,0;8.3105,-1.6784,0;7.8118,-.8116,0;7.4438,-2.1771,0;5.6303,.2406,0;6.9463,-.4443,0;4.3294,-1.0075,0;6.5757,-3.5419,0;
Duplicates	DB02128_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02128_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02128_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02128_t1.sdf