CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11784_p7 (9493)

Formula C₂₅H₃₈N₅O₆

MW 504.61

InChIKey DVBUEXCIEIAXPM-JZPPELAUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.84

logP -1.1095

PSA 180.91

MR 139.964

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.89682

PM7_Total_Energy_ev -6281.98478

PM7_Electronic_Energy_ev -67396.00409

PM7_Dipole_Debye 16.6616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.295

PM7_LUMO_Energy_ev -3.328

PM7_COSMO_Area_square_ang 447.88

PM7_COSMO_Volue_cubic_ang 621.59

PM7_Electron_Affinity_ev 3.328

PM7_Ionization_Energy_ev 11.295

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -7.3115

PM7_Electronigativity_ev 7.3115

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 6.70993250282415

OPENEYE_Name [(1~{S},2~{R})-1-[(2~{S})-2-[(2~{R})-2-benzyl-2-[[(1~{S},2~{R})-1-carbamoyl-2-hydroxy-propyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]ammonium

SMILES c1ccc(cc1)CC2(CCCN2C(=O)C3CCCN3C(=O)C(C(C)O)[NH3+])C(=O)NC(C(=O)N)C(C)O

Canonical_SMILES C[C@H]([C@@H](C(=O)N)NC(=O)[C@@]1(CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)[NH3+])Cc1ccccc1)O

InChI 1/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/p+1/fC25H38N5O6/h26,28H,27H2/q+1

InChI_3D 1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/p+1/t15-,16-,18+,19+,20+,25-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,11,12,4,5,13,14,16,15,21,24,25,6,17,22,23,10,7,9,8,18,29,28,30,27,26,35,36,34,31,33,32/E:(4,5)(8,9)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s11;s12;s12;s11;s7s13;s8s14;;;s6s18;s9;s10;s19s22;s20s23;s7s15s18;s9s16s17;s10;s22;s8s23;d7;d8;d9;d10;s24;s25;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s25;s28;s28;s29;s29;s30;s35;s36;s29;/rC:6.4078,-4.0258,0;6.9961,-3.2172,0;5.4127,-3.9264,0;6.5853,-2.2998,0;5.0018,-3.009,0;5.586,-2.1911,0;1.8142,1.8173,0;2.6412,.1259,0;.4981,3.2926,0;.9122,-1.8768,0;;5.1066,2.3169,0;1.0015,0,0;5.1071,1.3154,0;4.1546,2.623,0;-.3065,.9518,0;1.3133,.9518,0;4.1554,1.0032,0;.6287,5.5249,0;2.7801,-3.106,0;4.8707,-.5939,0;-.3687,3.7913,0;1.7775,-1.3754,0;.13,4.6581,0;2.2788,-2.2407,0;3.5642,1.8154,0;.5008,1.5426,0;.9137,-2.8768,0;-1.2355,4.2899,0;2.6427,-.8741,0;1.3151,2.6838,0;1.7744,.6246,0;1.3634,3.7939,0;.0454,-1.3781,0;-.7368,5.1567,0;3.144,-1.7394,0;6.6121,-4.4822,0;7.4934,-3.2691,0;5.1203,-4.332,0;6.8795,-1.8955,0;4.5043,-2.9593,0;.0518,-.4973,0;-.4893,-.1031,0;5.6039,2.2653,0;5.2095,2.8062,0;1.4904,-.1047,0;.9488,-.4972,0;5.212,.8266,0;5.6042,1.3683,0;4.3575,3.08,0;3.7219,2.8734,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.0621,5.2755,0;.1953,5.7742,0;.878,5.9582,0;2.3475,-3.3566,0;3.2127,-2.8553,0;3.0308,-3.5386,0;5.327,-.3896,0;4.4144,-.7983,0;-.618,3.3579,0;1.5268,-.9428,0;.5634,4.4087,0;1.8462,-2.4914,0;1.3471,-3.1261,0;.4811,-3.1274,0;-.9861,4.7233,0;-1.4848,3.8566,0;3.0761,-1.1234,0;-.7375,5.6567,0;3.5774,-1.9887,0;-1.6688,4.5393,0;

Duplicates DB11784_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11784_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11784_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11784_p7.sdf

Formula	C₂₅H₃₈N₅O₆
MW	504.61
InChIKey	DVBUEXCIEIAXPM-JZPPELAUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.84
logP	-1.1095
PSA	180.91
MR	139.964
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.89682
PM7_Total_Energy_ev	-6281.98478
PM7_Electronic_Energy_ev	-67396.00409
PM7_Dipole_Debye	16.6616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.295
PM7_LUMO_Energy_ev	-3.328
PM7_COSMO_Area_square_ang	447.88
PM7_COSMO_Volue_cubic_ang	621.59
PM7_Electron_Affinity_ev	3.328
PM7_Ionization_Energy_ev	11.295
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-7.3115
PM7_Electronigativity_ev	7.3115
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	6.70993250282415
OPENEYE_Name	[(1~{S},2~{R})-1-[(2~{S})-2-[(2~{R})-2-benzyl-2-[[(1~{S},2~{R})-1-carbamoyl-2-hydroxy-propyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]ammonium
SMILES	c1ccc(cc1)CC2(CCCN2C(=O)C3CCCN3C(=O)C(C(C)O)[NH3+])C(=O)NC(C(=O)N)C(C)O
Canonical_SMILES	C[C@H]([C@@H](C(=O)N)NC(=O)[C@@]1(CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)[NH3+])Cc1ccccc1)O
InChI	1/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/p+1/fC25H38N5O6/h26,28H,27H2/q+1
InChI_3D	1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/p+1/t15-,16-,18+,19+,20+,25-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,11,12,4,5,13,14,16,15,21,24,25,6,17,22,23,10,7,9,8,18,29,28,30,27,26,35,36,34,31,33,32/E:(4,5)(8,9)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s11;s12;s12;s11;s7s13;s8s14;;;s6s18;s9;s10;s19s22;s20s23;s7s15s18;s9s16s17;s10;s22;s8s23;d7;d8;d9;d10;s24;s25;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s25;s28;s28;s29;s29;s30;s35;s36;s29;/rC:6.4078,-4.0258,0;6.9961,-3.2172,0;5.4127,-3.9264,0;6.5853,-2.2998,0;5.0018,-3.009,0;5.586,-2.1911,0;1.8142,1.8173,0;2.6412,.1259,0;.4981,3.2926,0;.9122,-1.8768,0;;5.1066,2.3169,0;1.0015,0,0;5.1071,1.3154,0;4.1546,2.623,0;-.3065,.9518,0;1.3133,.9518,0;4.1554,1.0032,0;.6287,5.5249,0;2.7801,-3.106,0;4.8707,-.5939,0;-.3687,3.7913,0;1.7775,-1.3754,0;.13,4.6581,0;2.2788,-2.2407,0;3.5642,1.8154,0;.5008,1.5426,0;.9137,-2.8768,0;-1.2355,4.2899,0;2.6427,-.8741,0;1.3151,2.6838,0;1.7744,.6246,0;1.3634,3.7939,0;.0454,-1.3781,0;-.7368,5.1567,0;3.144,-1.7394,0;6.6121,-4.4822,0;7.4934,-3.2691,0;5.1203,-4.332,0;6.8795,-1.8955,0;4.5043,-2.9593,0;.0518,-.4973,0;-.4893,-.1031,0;5.6039,2.2653,0;5.2095,2.8062,0;1.4904,-.1047,0;.9488,-.4972,0;5.212,.8266,0;5.6042,1.3683,0;4.3575,3.08,0;3.7219,2.8734,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.0621,5.2755,0;.1953,5.7742,0;.878,5.9582,0;2.3475,-3.3566,0;3.2127,-2.8553,0;3.0308,-3.5386,0;5.327,-.3896,0;4.4144,-.7983,0;-.618,3.3579,0;1.5268,-.9428,0;.5634,4.4087,0;1.8462,-2.4914,0;1.3471,-3.1261,0;.4811,-3.1274,0;-.9861,4.7233,0;-1.4848,3.8566,0;3.0761,-1.1234,0;-.7375,5.6567,0;3.5774,-1.9887,0;-1.6688,4.5393,0;
Duplicates	DB11784_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11784_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11784_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11784_p7.sdf