CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16953_p0 (13237)

Formula C₁₈H₃₀N₄O₇

MW 414.46

InChIKey DSBPAFWXMCKFIM-RIWRJSJYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -4.78

logP -1.4063

PSA 173.5

MR 108.239

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.11236

PM7_Total_Energy_ev -5429.33681

PM7_Electronic_Energy_ev -47060.52911

PM7_Dipole_Debye 5.3612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev 0.646

PM7_COSMO_Area_square_ang 408.8

PM7_COSMO_Volue_cubic_ang 502.14

PM7_Electron_Affinity_ev -0.646

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 9.828

PM7_Global_Hardness_ev 4.914

PM7_Global_Softness_ev 0.2035002035002035

PM7_Chemical_Potential_ev -4.268

PM7_Electronigativity_ev 4.268

PM7_Back_Donation_Energy_ev -1.2285

PM7_Electrophilicity_ev 1.8534619454619454

OPENEYE_Name (2~{S},3~{R})-2-[[(2~{S})-1-[(2~{S})-1-[(2~{S},3~{R})-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoic acid

SMILES C(=O)(C1CCCN1C(=O)C(C(C)O)N)N2CCCC2C(=O)NC(C(=O)O)C(C)O

Canonical_SMILES C[C@H]([C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)N)O

InChI 1/C18H30N4O7/c1-9(23)13(19)17(27)22-8-4-6-12(22)16(26)21-7-3-5-11(21)15(25)20-14(10(2)24)18(28)29/h9-14,23-24H,3-8,19H2,1-2H3,(H,20,25)(H,28,29)/f/h20,28H

InChI_3D 1S/C18H30N4O7/c1-9(23)13(19)17(27)22-8-4-6-12(22)16(26)21-7-3-5-11(21)15(25)20-14(10(2)24)18(28)29/h9-14,23-24H,3-8,19H2,1-2H3,(H,20,25)(H,28,29)/t9-,10-,11+,12+,13+,14+/m1/s1

AuxInfo 1/1/N:13,14,6,5,8,7,9,10,17,18,12,11,15,16,2,1,3,4,21,22,19,20,28,29,24,23,25,26,27/E:(28,29)/F:13,14,6,5,8,7,9,10,17,18,12,11,15,16,2,1,3,4,21,22,19,20,28,29,24,23,25,27,26/rA:59cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s6;s5;s1s7;s2s8;;;s3;s4;s13s15;s14s16;s1s9s12;s3s10s11;s15;s2s16;d1;d2;d3;d4;s4;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s21;s21;s22;s27;s28;s29;/rC:1.8142,1.8173,0;3.2929,3.1296,0;.4981,3.2926,0;3.6676,5.4942,0;;5.1055,1.3106,0;1.0015,0,0;5.1081,2.3121,0;4.1529,1.0066,0;-.3065,.9518,0;1.3133,.9518,0;4.1571,2.6264,0;-2.1022,4.7886,0;5.9001,5.62,0;-.3687,3.7913,0;4.1644,4.6264,0;-1.2355,4.2899,0;5.0323,5.1232,0;3.5642,1.8154,0;.5008,1.5426,0;.13,4.6581,0;3.2966,4.1296,0;1.3151,2.6838,0;2.4251,2.6327,0;1.3634,3.7939,0;4.1708,6.3584,0;2.6676,5.4979,0;-1.7341,3.4232,0;5.5291,4.2554,0;.0518,-.4973,0;-.4893,-.1031,0;5.603,1.3612,0;5.2073,.8211,0;1.4904,-.1047,0;.9488,-.4972,0;5.2141,2.8008,0;5.6052,2.2582,0;4.3548,.5492,0;3.7196,.7571,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.3625,3.0823,0;-1.8529,5.222,0;-2.3516,4.3552,0;-2.5356,5.038,0;6.1485,5.1861,0;5.6517,6.054,0;6.3341,5.8685,0;-.618,3.3579,0;4.4129,4.1925,0;-.9861,4.7233,0;4.7839,5.5571,0;-.1206,5.0907,0;.63,4.6588,0;2.8645,4.3811,0;2.4192,5.9318,0;-2.2341,3.4224,0;6.0291,4.2535,0;

Duplicates DB16953_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16953_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16953_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16953_p0.sdf

Formula	C₁₈H₃₀N₄O₇
MW	414.46
InChIKey	DSBPAFWXMCKFIM-RIWRJSJYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-4.78
logP	-1.4063
PSA	173.5
MR	108.239
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.11236
PM7_Total_Energy_ev	-5429.33681
PM7_Electronic_Energy_ev	-47060.52911
PM7_Dipole_Debye	5.3612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	0.646
PM7_COSMO_Area_square_ang	408.8
PM7_COSMO_Volue_cubic_ang	502.14
PM7_Electron_Affinity_ev	-0.646
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	9.828
PM7_Global_Hardness_ev	4.914
PM7_Global_Softness_ev	0.2035002035002035
PM7_Chemical_Potential_ev	-4.268
PM7_Electronigativity_ev	4.268
PM7_Back_Donation_Energy_ev	-1.2285
PM7_Electrophilicity_ev	1.8534619454619454
OPENEYE_Name	(2~{S},3~{R})-2-[[(2~{S})-1-[(2~{S})-1-[(2~{S},3~{R})-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoic acid
SMILES	C(=O)(C1CCCN1C(=O)C(C(C)O)N)N2CCCC2C(=O)NC(C(=O)O)C(C)O
Canonical_SMILES	C[C@H]([C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)N)O
InChI	1/C18H30N4O7/c1-9(23)13(19)17(27)22-8-4-6-12(22)16(26)21-7-3-5-11(21)15(25)20-14(10(2)24)18(28)29/h9-14,23-24H,3-8,19H2,1-2H3,(H,20,25)(H,28,29)/f/h20,28H
InChI_3D	1S/C18H30N4O7/c1-9(23)13(19)17(27)22-8-4-6-12(22)16(26)21-7-3-5-11(21)15(25)20-14(10(2)24)18(28)29/h9-14,23-24H,3-8,19H2,1-2H3,(H,20,25)(H,28,29)/t9-,10-,11+,12+,13+,14+/m1/s1
AuxInfo	1/1/N:13,14,6,5,8,7,9,10,17,18,12,11,15,16,2,1,3,4,21,22,19,20,28,29,24,23,25,26,27/E:(28,29)/F:13,14,6,5,8,7,9,10,17,18,12,11,15,16,2,1,3,4,21,22,19,20,28,29,24,23,25,27,26/rA:59cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s6;s5;s1s7;s2s8;;;s3;s4;s13s15;s14s16;s1s9s12;s3s10s11;s15;s2s16;d1;d2;d3;d4;s4;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s21;s21;s22;s27;s28;s29;/rC:1.8142,1.8173,0;3.2929,3.1296,0;.4981,3.2926,0;3.6676,5.4942,0;;5.1055,1.3106,0;1.0015,0,0;5.1081,2.3121,0;4.1529,1.0066,0;-.3065,.9518,0;1.3133,.9518,0;4.1571,2.6264,0;-2.1022,4.7886,0;5.9001,5.62,0;-.3687,3.7913,0;4.1644,4.6264,0;-1.2355,4.2899,0;5.0323,5.1232,0;3.5642,1.8154,0;.5008,1.5426,0;.13,4.6581,0;3.2966,4.1296,0;1.3151,2.6838,0;2.4251,2.6327,0;1.3634,3.7939,0;4.1708,6.3584,0;2.6676,5.4979,0;-1.7341,3.4232,0;5.5291,4.2554,0;.0518,-.4973,0;-.4893,-.1031,0;5.603,1.3612,0;5.2073,.8211,0;1.4904,-.1047,0;.9488,-.4972,0;5.2141,2.8008,0;5.6052,2.2582,0;4.3548,.5492,0;3.7196,.7571,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.3625,3.0823,0;-1.8529,5.222,0;-2.3516,4.3552,0;-2.5356,5.038,0;6.1485,5.1861,0;5.6517,6.054,0;6.3341,5.8685,0;-.618,3.3579,0;4.4129,4.1925,0;-.9861,4.7233,0;4.7839,5.5571,0;-.1206,5.0907,0;.63,4.6588,0;2.8645,4.3811,0;2.4192,5.9318,0;-2.2341,3.4224,0;6.0291,4.2535,0;
Duplicates	DB16953_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16953_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16953_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16953_p0.sdf