CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01721_p0 (1953)

Formula C₃₉H₅₀N₄O₆

MW 670.85

InChIKey MJIRDPUZGGHJMX-IHBONYPBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 104

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.58

logP 4.4192

PSA 123.6

MR 195.696

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.18765

PM7_Total_Energy_ev -7981.47467

PM7_Electronic_Energy_ev -94738.63463

PM7_Dipole_Debye 2.31329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev 0.039

PM7_COSMO_Area_square_ang 629.64

PM7_COSMO_Volue_cubic_ang 851.27

PM7_Electron_Affinity_ev -0.039

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 8.744

PM7_Global_Hardness_ev 4.372

PM7_Global_Softness_ev 0.22872827081427263

PM7_Chemical_Potential_ev -4.333

PM7_Electronigativity_ev 4.333

PM7_Back_Donation_Energy_ev -1.093

PM7_Electrophilicity_ev 2.147173947849954

OPENEYE_Name (1~{S},2~{S},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-~{N}-~{tert}-butyl-1-[(2~{S},4~{R},5~{S})-2-hydroxy-4-[[(1~{S},2~{R})-2-hydroxyindan-1-yl]carbamoyl]-5-phenyl-hexyl]piperazine-2-carboxamide

SMILES c1ccc(cc1)C(C)C(C(=O)NC2c3ccccc3CC2O)CC(CN4CCN(CC4C(=O)NC(C)(C)C)Cc5ccc6c(c5)OCO6)O

Canonical_SMILES O[C@@H](C[C@H]([C@@H](c1ccccc1)C)C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1ccc2c(c1)OCO2

InChI 1/C39H50N4O6/c1-25(27-10-6-5-7-11-27)31(37(46)40-36-30-13-9-8-12-28(30)19-33(36)45)20-29(44)22-43-17-16-42(23-32(43)38(47)41-39(2,3)4)21-26-14-15-34-35(18-26)49-24-48-34/h5-15,18,25,29,31-33,36,44-45H,16-17,19-24H2,1-4H3,(H,40,46)(H,41,47)/f/h40-41H

InChI_3D 1S/C39H50N4O6/c1-25(27-10-6-5-7-11-27)31(37(46)40-36-30-13-9-8-12-28(30)19-33(36)45)20-29(44)22-43-17-16-42(23-32(43)38(47)41-39(2,3)4)21-26-14-15-34-35(18-26)49-24-48-34/h5-15,18,25,29,31-33,36,44-45H,16-17,19-24H2,1-4H3,(H,40,46)(H,41,47)/t25-,29+,31-,32+,33-,36+/m1/s1

AuxInfo 1/1/N:29,30,31,32,1,4,5,2,3,8,9,6,7,10,11,22,23,12,21,34,33,35,24,25,36,16,15,13,38,14,37,27,28,17,18,26,20,19,39,43,42,40,41,49,48,45,44,46,47/E:(2,3,4)(6,7)(10,11)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;d6;d7s13;d8s9;s10d12;s11;s12d17;;;s13;;s22;;;s14;s19s24;s21s26;;;;;s16;;;s15s29;s20s34s36;s34s35;s30s31s32;s22s24s33;s23s27s35;s19s39;s20s26;d19;d20;s17s25;s18s25;s28;s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s42;s43;s48;s49;/rC:4.6278,7.2626,0;-5.3747,6.9234,0;-4.8718,6.0524,0;4.1303,8.1301,0;4.1303,6.3951,0;-4.877,7.7973,0;-3.8711,6.0552,0;3.1251,8.1301,0;3.1251,6.3951,0;1.7377,-3.0017,0;1.7422,-4.0074,0;.0015,-2.9991,0;-3.8713,7.7914,0;-3.3677,6.9193,0;2.6174,7.2626,0;.8674,-2.4976,0;.8676,-4.5039,0;-.0038,-3.9992,0;2.3397,2.6472,0;-.1326,6.2626,0;-3.1974,8.5397,0;;0,1.0051,0;1.7348,0,0;-.3449,-5.5926,0;-2.3826,7.1286,0;1.7348,1.0051,0;-2.2773,8.1303,0;.8674,8.2626,0;4.6048,1.2801,0;4.7335,2.6884,0;3.1965,1.4087,0;.8674,-1.4976,0;.8674,5.2626,0;.8674,3.2626,0;.8674,7.2626,0;.8674,6.2626,0;.8674,4.2626,0;3.965,2.0486,0;.8674,-.4976,0;.8674,1.5126,0;3.3251,2.8171,0;-.6326,7.1286,0;1.6998,3.4158,0;-.6326,5.3966,0;.6567,-5.4886,0;-.7533,-4.6719,0;-1.7368,9.7947,0;1.8674,4.2626,0;5.1278,7.2626,0;-5.8747,6.9219,0;-5.1211,5.619,0;4.3809,8.5627,0;4.3809,5.9625,0;-5.127,8.2303,0;-3.6213,5.6221,0;2.8764,8.5638,0;2.8764,5.9614,0;2.1704,-2.7511,0;2.1748,-4.258,0;-.431,-2.7483,0;-3.6018,8.8336,0;-2.9474,8.9727,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;-.2416,-6.0818,0;-.8207,-5.7464,0;-2.3303,6.6314,0;2.227,.9173,0;-1.7883,8.0263,0;1.3674,8.2626,0;.3674,8.2626,0;.8674,8.7626,0;4.2205,.9601,0;4.9247,.8958,0;4.9891,1.6,0;5.0534,2.3042,0;4.4136,3.0727,0;5.1177,3.0083,0;3.5164,1.0245,0;2.8765,1.793,0;2.8122,1.0888,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,5.2626,0;1.3674,5.2626,0;1.3674,3.2626,0;.3674,3.2626,0;.3674,7.2626,0;1.3674,6.2626,0;.3674,4.2626,0;3.498,3.2863,0;-.3826,7.5616,0;-1.2477,9.8987,0;2.1174,4.6956,0;

Duplicates DB01721_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01721_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01721_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01721_p0.sdf

Formula	C₃₉H₅₀N₄O₆
MW	670.85
InChIKey	MJIRDPUZGGHJMX-IHBONYPBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	104
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.58
logP	4.4192
PSA	123.6
MR	195.696
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.18765
PM7_Total_Energy_ev	-7981.47467
PM7_Electronic_Energy_ev	-94738.63463
PM7_Dipole_Debye	2.31329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	0.039
PM7_COSMO_Area_square_ang	629.64
PM7_COSMO_Volue_cubic_ang	851.27
PM7_Electron_Affinity_ev	-0.039
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	8.744
PM7_Global_Hardness_ev	4.372
PM7_Global_Softness_ev	0.22872827081427263
PM7_Chemical_Potential_ev	-4.333
PM7_Electronigativity_ev	4.333
PM7_Back_Donation_Energy_ev	-1.093
PM7_Electrophilicity_ev	2.147173947849954
OPENEYE_Name	(1~{S},2~{S},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-~{N}-~{tert}-butyl-1-[(2~{S},4~{R},5~{S})-2-hydroxy-4-[[(1~{S},2~{R})-2-hydroxyindan-1-yl]carbamoyl]-5-phenyl-hexyl]piperazine-2-carboxamide
SMILES	c1ccc(cc1)C(C)C(C(=O)NC2c3ccccc3CC2O)CC(CN4CCN(CC4C(=O)NC(C)(C)C)Cc5ccc6c(c5)OCO6)O
Canonical_SMILES	O[C@@H](C[C@H]([C@@H](c1ccccc1)C)C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1ccc2c(c1)OCO2
InChI	1/C39H50N4O6/c1-25(27-10-6-5-7-11-27)31(37(46)40-36-30-13-9-8-12-28(30)19-33(36)45)20-29(44)22-43-17-16-42(23-32(43)38(47)41-39(2,3)4)21-26-14-15-34-35(18-26)49-24-48-34/h5-15,18,25,29,31-33,36,44-45H,16-17,19-24H2,1-4H3,(H,40,46)(H,41,47)/f/h40-41H
InChI_3D	1S/C39H50N4O6/c1-25(27-10-6-5-7-11-27)31(37(46)40-36-30-13-9-8-12-28(30)19-33(36)45)20-29(44)22-43-17-16-42(23-32(43)38(47)41-39(2,3)4)21-26-14-15-34-35(18-26)49-24-48-34/h5-15,18,25,29,31-33,36,44-45H,16-17,19-24H2,1-4H3,(H,40,46)(H,41,47)/t25-,29+,31-,32+,33-,36+/m1/s1
AuxInfo	1/1/N:29,30,31,32,1,4,5,2,3,8,9,6,7,10,11,22,23,12,21,34,33,35,24,25,36,16,15,13,38,14,37,27,28,17,18,26,20,19,39,43,42,40,41,49,48,45,44,46,47/E:(2,3,4)(6,7)(10,11)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;d6;d7s13;d8s9;s10d12;s11;s12d17;;;s13;;s22;;;s14;s19s24;s21s26;;;;;s16;;;s15s29;s20s34s36;s34s35;s30s31s32;s22s24s33;s23s27s35;s19s39;s20s26;d19;d20;s17s25;s18s25;s28;s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s42;s43;s48;s49;/rC:4.6278,7.2626,0;-5.3747,6.9234,0;-4.8718,6.0524,0;4.1303,8.1301,0;4.1303,6.3951,0;-4.877,7.7973,0;-3.8711,6.0552,0;3.1251,8.1301,0;3.1251,6.3951,0;1.7377,-3.0017,0;1.7422,-4.0074,0;.0015,-2.9991,0;-3.8713,7.7914,0;-3.3677,6.9193,0;2.6174,7.2626,0;.8674,-2.4976,0;.8676,-4.5039,0;-.0038,-3.9992,0;2.3397,2.6472,0;-.1326,6.2626,0;-3.1974,8.5397,0;;0,1.0051,0;1.7348,0,0;-.3449,-5.5926,0;-2.3826,7.1286,0;1.7348,1.0051,0;-2.2773,8.1303,0;.8674,8.2626,0;4.6048,1.2801,0;4.7335,2.6884,0;3.1965,1.4087,0;.8674,-1.4976,0;.8674,5.2626,0;.8674,3.2626,0;.8674,7.2626,0;.8674,6.2626,0;.8674,4.2626,0;3.965,2.0486,0;.8674,-.4976,0;.8674,1.5126,0;3.3251,2.8171,0;-.6326,7.1286,0;1.6998,3.4158,0;-.6326,5.3966,0;.6567,-5.4886,0;-.7533,-4.6719,0;-1.7368,9.7947,0;1.8674,4.2626,0;5.1278,7.2626,0;-5.8747,6.9219,0;-5.1211,5.619,0;4.3809,8.5627,0;4.3809,5.9625,0;-5.127,8.2303,0;-3.6213,5.6221,0;2.8764,8.5638,0;2.8764,5.9614,0;2.1704,-2.7511,0;2.1748,-4.258,0;-.431,-2.7483,0;-3.6018,8.8336,0;-2.9474,8.9727,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;-.2416,-6.0818,0;-.8207,-5.7464,0;-2.3303,6.6314,0;2.227,.9173,0;-1.7883,8.0263,0;1.3674,8.2626,0;.3674,8.2626,0;.8674,8.7626,0;4.2205,.9601,0;4.9247,.8958,0;4.9891,1.6,0;5.0534,2.3042,0;4.4136,3.0727,0;5.1177,3.0083,0;3.5164,1.0245,0;2.8765,1.793,0;2.8122,1.0888,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,5.2626,0;1.3674,5.2626,0;1.3674,3.2626,0;.3674,3.2626,0;.3674,7.2626,0;1.3674,6.2626,0;.3674,4.2626,0;3.498,3.2863,0;-.3826,7.5616,0;-1.2477,9.8987,0;2.1174,4.6956,0;
Duplicates	DB01721_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01721_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01721_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01721_p0.sdf