CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01721_p7 (1954)

Formula C₃₉H₅₁N₄O₆

MW 671.86

InChIKey MJIRDPUZGGHJMX-GEFCTKLWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 105

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.58

logP 4.6334

PSA 124.8

MR 196.659

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.51826

PM7_Total_Energy_ev -7989.20358

PM7_Electronic_Energy_ev -96051.64147

PM7_Dipole_Debye 4.96152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.934

PM7_LUMO_Energy_ev -3.498

PM7_COSMO_Area_square_ang 639.77

PM7_COSMO_Volue_cubic_ang 846.93

PM7_Electron_Affinity_ev 3.498

PM7_Ionization_Energy_ev 10.934

PM7_Energy_Gap_ev 7.436

PM7_Global_Hardness_ev 3.718

PM7_Global_Softness_ev 0.2689618074233459

PM7_Chemical_Potential_ev -7.216

PM7_Electronigativity_ev 7.216

PM7_Back_Donation_Energy_ev -0.9295

PM7_Electrophilicity_ev 7.002508875739645

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]piperazin-1-ium-2-carboxamide

SMILES c1ccc(cc1)C(C)C(C(=O)NC2c3ccccc3CC2O)CC(C[NH+]4CCN(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)C[N@@H+]1CCN(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)/p+1/fC39H51N4O6/h40-41,43H/q+1

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)/p+1/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:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/rC:.0389,8.3329,0;-7.3925,1.6293,0;-6.4467,1.2871,0;-.9005,8.6759,0;.2173,7.3489,0;-7.5749,2.6183,0;-5.6833,1.934,0;-1.6693,8.0282,0;-.5515,6.7013,0;1.7377,-3.0017,0;1.7422,-4.0074,0;.0015,-2.9991,0;-6.802,3.2617,0;-5.855,2.9191,0;-1.4987,7.0377,0;.8674,-2.4976,0;.8676,-4.5039,0;-.0038,-3.9992,0;2.3397,2.6472,0;-2.9576,4.5012,0;-6.7686,4.2682,0;;0,1.0051,0;1.7348,0,0;-.3449,-5.5926,0;-5.2364,3.7139,0;1.7348,1.0051,0;-5.8012,4.5478,0;-3.4814,6.675,0;4.0164,4.6938,0;2.7324,4.1011,0;4.6091,3.4098,0;.8674,-1.4976,0;-1.5486,4.3806,0;-.2601,2.851,0;-2.8371,5.9102,0;-2.1928,5.1454,0;-.9043,3.6158,0;3.6708,3.7555,0;.8674,-.4976,0;.8674,1.5126,0;3.3251,2.8171,0;-3.898,4.8414,0;1.6998,3.4158,0;-2.7821,3.5167,0;.6567,-5.4886,0;-.7533,-4.6719,0;-6.4601,6.169,0;-.1395,4.2601,0;.4213,8.655,0;-7.774,1.306,0;-6.3582,.795,0;-.9876,9.1682,0;.6877,7.1795,0;-8.0451,2.7883,0;-5.2132,1.7636,0;-2.139,8.1997,0;-.4623,6.2093,0;2.1704,-2.7511,0;2.1748,-4.258,0;-.431,-2.7483,0;-7.2673,4.2324,0;-6.8564,4.7604,0;-.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;-4.8761,3.3673,0;2.227,.9173,0;-5.3602,4.7834,0;-3.099,6.9972,0;-3.8638,6.3529,0;-3.8035,7.0574,0;3.5472,4.8667,0;4.4856,4.521,0;4.1892,5.163,0;2.9052,4.5703,0;2.5596,3.6319,0;2.2632,4.2739,0;4.4363,2.9406,0;4.782,3.879,0;5.0783,3.237,0;.3674,-1.4976,0;1.3674,-1.4976,0;-1.1662,4.7027,0;-1.931,4.0585,0;.1223,3.1731,0;-.6425,2.5289,0;-3.2195,5.5881,0;-1.8104,5.4676,0;-1.2867,3.2937,0;3.6451,2.4328,0;-3.9858,5.3336,0;-6.1531,6.5636,0;-.2273,4.7523,0;1.1895,1.895,0;

Duplicates DB01721_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01721_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01721_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01721_p7.sdf

Formula	C₃₉H₅₁N₄O₆
MW	671.86
InChIKey	MJIRDPUZGGHJMX-GEFCTKLWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	105
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.58
logP	4.6334
PSA	124.8
MR	196.659
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.51826
PM7_Total_Energy_ev	-7989.20358
PM7_Electronic_Energy_ev	-96051.64147
PM7_Dipole_Debye	4.96152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.934
PM7_LUMO_Energy_ev	-3.498
PM7_COSMO_Area_square_ang	639.77
PM7_COSMO_Volue_cubic_ang	846.93
PM7_Electron_Affinity_ev	3.498
PM7_Ionization_Energy_ev	10.934
PM7_Energy_Gap_ev	7.436
PM7_Global_Hardness_ev	3.718
PM7_Global_Softness_ev	0.2689618074233459
PM7_Chemical_Potential_ev	-7.216
PM7_Electronigativity_ev	7.216
PM7_Back_Donation_Energy_ev	-0.9295
PM7_Electrophilicity_ev	7.002508875739645
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]piperazin-1-ium-2-carboxamide
SMILES	c1ccc(cc1)C(C)C(C(=O)NC2c3ccccc3CC2O)CC(C[NH+]4CCN(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)C[N@@H+]1CCN(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)/p+1/fC39H51N4O6/h40-41,43H/q+1
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)/p+1/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:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/rC:.0389,8.3329,0;-7.3925,1.6293,0;-6.4467,1.2871,0;-.9005,8.6759,0;.2173,7.3489,0;-7.5749,2.6183,0;-5.6833,1.934,0;-1.6693,8.0282,0;-.5515,6.7013,0;1.7377,-3.0017,0;1.7422,-4.0074,0;.0015,-2.9991,0;-6.802,3.2617,0;-5.855,2.9191,0;-1.4987,7.0377,0;.8674,-2.4976,0;.8676,-4.5039,0;-.0038,-3.9992,0;2.3397,2.6472,0;-2.9576,4.5012,0;-6.7686,4.2682,0;;0,1.0051,0;1.7348,0,0;-.3449,-5.5926,0;-5.2364,3.7139,0;1.7348,1.0051,0;-5.8012,4.5478,0;-3.4814,6.675,0;4.0164,4.6938,0;2.7324,4.1011,0;4.6091,3.4098,0;.8674,-1.4976,0;-1.5486,4.3806,0;-.2601,2.851,0;-2.8371,5.9102,0;-2.1928,5.1454,0;-.9043,3.6158,0;3.6708,3.7555,0;.8674,-.4976,0;.8674,1.5126,0;3.3251,2.8171,0;-3.898,4.8414,0;1.6998,3.4158,0;-2.7821,3.5167,0;.6567,-5.4886,0;-.7533,-4.6719,0;-6.4601,6.169,0;-.1395,4.2601,0;.4213,8.655,0;-7.774,1.306,0;-6.3582,.795,0;-.9876,9.1682,0;.6877,7.1795,0;-8.0451,2.7883,0;-5.2132,1.7636,0;-2.139,8.1997,0;-.4623,6.2093,0;2.1704,-2.7511,0;2.1748,-4.258,0;-.431,-2.7483,0;-7.2673,4.2324,0;-6.8564,4.7604,0;-.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;-4.8761,3.3673,0;2.227,.9173,0;-5.3602,4.7834,0;-3.099,6.9972,0;-3.8638,6.3529,0;-3.8035,7.0574,0;3.5472,4.8667,0;4.4856,4.521,0;4.1892,5.163,0;2.9052,4.5703,0;2.5596,3.6319,0;2.2632,4.2739,0;4.4363,2.9406,0;4.782,3.879,0;5.0783,3.237,0;.3674,-1.4976,0;1.3674,-1.4976,0;-1.1662,4.7027,0;-1.931,4.0585,0;.1223,3.1731,0;-.6425,2.5289,0;-3.2195,5.5881,0;-1.8104,5.4676,0;-1.2867,3.2937,0;3.6451,2.4328,0;-3.9858,5.3336,0;-6.1531,6.5636,0;-.2273,4.7523,0;1.1895,1.895,0;
Duplicates	DB01721_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01721_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01721_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01721_p7.sdf