CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13067 (10830)

Formula C₂₈H₃₉N₇O₉

MW 617.66

InChIKey GFJRASPBQLDRRY-JIKLHUTJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 16

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -4.39

logP -1.2457

PSA 240.57

MR 160.248

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.84623

PM7_Total_Energy_ev -7929.7223

PM7_Electronic_Energy_ev -86776.78916

PM7_Dipole_Debye 6.31346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev 0.22

PM7_COSMO_Area_square_ang 540.59

PM7_COSMO_Volue_cubic_ang 734.96

PM7_Electron_Affinity_ev -0.22

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 9.145

PM7_Global_Hardness_ev 4.5725

PM7_Global_Softness_ev 0.21869874248223073

PM7_Chemical_Potential_ev -4.3525

PM7_Electronigativity_ev 4.3525

PM7_Back_Donation_Energy_ev -1.143125

PM7_Electrophilicity_ev 2.07154250956807

OPENEYE_Name (2~{R},4~{S})-1-[(2~{R})-1-[(2~{R})-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-~{N}-[2-[[(1~{R})-2-[(2-amino-2-oxo-ethyl)amino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]-4-hydroxy-pyrrolidine-2-carboxamide

SMILES c1cc(ccc1CC(C(=O)N2CCCC2C(=O)N3CC(CC3C(=O)NCC(=O)NC(C(=O)NCC(=O)N)C)O)NC(=O)C)O

Canonical_SMILES O[C@H]1C[C@@H](N(C1)C(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)C)C(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N)C

InChI 1/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/f/h30-33H,29H2

InChI_3D 1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/t15-,19+,20-,21-,22-/m1/s1

AuxInfo 1/1/N:23,22,14,15,1,2,3,4,17,24,16,25,26,18,28,10,5,6,21,27,19,20,11,12,13,8,9,7,31,33,32,35,34,30,29,39,43,44,40,41,42,37,38,36/E:(5,6)(7,8)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s14;;s14;;s7s15;s8s16;s16s18;s10;;s5;s11;s12;s9s24;s13s23;s7s18s20;s9s17s19;s11;s8s26;s13s25;s10s27;s12s28;d7;d8;d9;d10;d11;d12;d13;s6;s21;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s31;s32;s33;s34;s35;s43;s44;/rC:.1248,6.3887,0;1.6287,5.5235,0;.6261,7.26,0;2.13,6.3948,0;.6287,5.5249,0;1.6312,7.2674,0;1.8142,1.8173,0;4.1096,-.5936,0;.4981,3.2926,0;-2.1007,3.7886,0;2.8727,-6.4586,0;5.9114,-2.531,0;4.81,-4.6567,0;;1.0015,0,0;4.3555,1.3114,0;-.3065,.9518,0;3.4071,2.6272,0;1.3133,.9518,0;3.4029,1.0074,0;4.3581,2.3129,0;-2.9675,4.2873,0;6.6397,-3.8491,0;.13,4.6581,0;3.7875,-6.0547,0;5.5076,-1.6161,0;-.3687,3.7913,0;5.7249,-4.2529,0;2.8142,1.8162,0;.5008,1.5426,0;2.0655,-5.8682,0;5.1038,-.7013,0;4.7023,-5.6509,0;-1.2355,4.2899,0;5.3211,-3.3381,0;1.3151,2.6838,0;3.5192,-1.4007,0;1.3634,3.7939,0;-2.0992,2.7886,0;2.765,-7.4527,0;6.9056,-2.6387,0;4.0029,-4.0664,0;2.1299,8.1342,0;4.7291,4.0231,0;-.3752,6.3872,0;1.8788,5.0905,0;.3742,7.6919,0;2.63,6.3941,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;4.853,1.362,0;4.4573,.8219,0;-.7634,.7487,0;-.5571,1.3845,0;2.975,2.8788,0;3.6125,3.0831,0;1.7697,.7476,0;2.9696,.7579,0;4.8552,2.259,0;-3.2168,3.8539,0;-2.7182,4.7207,0;-3.4009,4.5366,0;6.8416,-4.3065,0;6.4378,-3.3917,0;7.0971,-3.6472,0;-.3034,4.9074,0;.5634,4.4087,0;3.5856,-5.5973,0;3.9894,-6.5122,0;5.0502,-1.818,0;5.965,-1.4142,0;-.618,3.3579,0;5.9268,-4.7103,0;2.1194,-5.3711,0;1.6081,-6.0701,0;5.399,-.2977,0;5.1059,-5.9461,0;-1.2362,4.7899,0;4.824,-3.2842,0;1.8792,8.5669,0;5.2053,4.1757,0;

Duplicates DB13067

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13067.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13067.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13067.sdf

Formula	C₂₈H₃₉N₇O₉
MW	617.66
InChIKey	GFJRASPBQLDRRY-JIKLHUTJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	16
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-4.39
logP	-1.2457
PSA	240.57
MR	160.248
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.84623
PM7_Total_Energy_ev	-7929.7223
PM7_Electronic_Energy_ev	-86776.78916
PM7_Dipole_Debye	6.31346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	0.22
PM7_COSMO_Area_square_ang	540.59
PM7_COSMO_Volue_cubic_ang	734.96
PM7_Electron_Affinity_ev	-0.22
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	9.145
PM7_Global_Hardness_ev	4.5725
PM7_Global_Softness_ev	0.21869874248223073
PM7_Chemical_Potential_ev	-4.3525
PM7_Electronigativity_ev	4.3525
PM7_Back_Donation_Energy_ev	-1.143125
PM7_Electrophilicity_ev	2.07154250956807
OPENEYE_Name	(2~{R},4~{S})-1-[(2~{R})-1-[(2~{R})-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-~{N}-[2-[[(1~{R})-2-[(2-amino-2-oxo-ethyl)amino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]-4-hydroxy-pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1CC(C(=O)N2CCCC2C(=O)N3CC(CC3C(=O)NCC(=O)NC(C(=O)NCC(=O)N)C)O)NC(=O)C)O
Canonical_SMILES	O[C@H]1C[C@@H](N(C1)C(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)C)C(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N)C
InChI	1/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/f/h30-33H,29H2
InChI_3D	1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/t15-,19+,20-,21-,22-/m1/s1
AuxInfo	1/1/N:23,22,14,15,1,2,3,4,17,24,16,25,26,18,28,10,5,6,21,27,19,20,11,12,13,8,9,7,31,33,32,35,34,30,29,39,43,44,40,41,42,37,38,36/E:(5,6)(7,8)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s14;;s14;;s7s15;s8s16;s16s18;s10;;s5;s11;s12;s9s24;s13s23;s7s18s20;s9s17s19;s11;s8s26;s13s25;s10s27;s12s28;d7;d8;d9;d10;d11;d12;d13;s6;s21;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s31;s32;s33;s34;s35;s43;s44;/rC:.1248,6.3887,0;1.6287,5.5235,0;.6261,7.26,0;2.13,6.3948,0;.6287,5.5249,0;1.6312,7.2674,0;1.8142,1.8173,0;4.1096,-.5936,0;.4981,3.2926,0;-2.1007,3.7886,0;2.8727,-6.4586,0;5.9114,-2.531,0;4.81,-4.6567,0;;1.0015,0,0;4.3555,1.3114,0;-.3065,.9518,0;3.4071,2.6272,0;1.3133,.9518,0;3.4029,1.0074,0;4.3581,2.3129,0;-2.9675,4.2873,0;6.6397,-3.8491,0;.13,4.6581,0;3.7875,-6.0547,0;5.5076,-1.6161,0;-.3687,3.7913,0;5.7249,-4.2529,0;2.8142,1.8162,0;.5008,1.5426,0;2.0655,-5.8682,0;5.1038,-.7013,0;4.7023,-5.6509,0;-1.2355,4.2899,0;5.3211,-3.3381,0;1.3151,2.6838,0;3.5192,-1.4007,0;1.3634,3.7939,0;-2.0992,2.7886,0;2.765,-7.4527,0;6.9056,-2.6387,0;4.0029,-4.0664,0;2.1299,8.1342,0;4.7291,4.0231,0;-.3752,6.3872,0;1.8788,5.0905,0;.3742,7.6919,0;2.63,6.3941,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;4.853,1.362,0;4.4573,.8219,0;-.7634,.7487,0;-.5571,1.3845,0;2.975,2.8788,0;3.6125,3.0831,0;1.7697,.7476,0;2.9696,.7579,0;4.8552,2.259,0;-3.2168,3.8539,0;-2.7182,4.7207,0;-3.4009,4.5366,0;6.8416,-4.3065,0;6.4378,-3.3917,0;7.0971,-3.6472,0;-.3034,4.9074,0;.5634,4.4087,0;3.5856,-5.5973,0;3.9894,-6.5122,0;5.0502,-1.818,0;5.965,-1.4142,0;-.618,3.3579,0;5.9268,-4.7103,0;2.1194,-5.3711,0;1.6081,-6.0701,0;5.399,-.2977,0;5.1059,-5.9461,0;-1.2362,4.7899,0;4.824,-3.2842,0;1.8792,8.5669,0;5.2053,4.1757,0;
Duplicates	DB13067
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13067.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13067.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13067.sdf