CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12677_p0 (10457)

Formula C₃₉H₆₇N₅O₆

MW 701.99

InChIKey DZMVCVHATYROOS-IHBONYPBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 50

Number_Rings 2

Number_Bonds 118

Rotat_Bonds 24

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.37

logP 4.7123

PSA 120.52

MR 204.294

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.66703

PM7_Total_Energy_ev -8398.8884

PM7_Electronic_Energy_ev -108695.24559

PM7_Dipole_Debye 6.89805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev -0.029

PM7_COSMO_Area_square_ang 666.04

PM7_COSMO_Volue_cubic_ang 962.69

PM7_Electron_Affinity_ev 0.029

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -4.273

PM7_Electronigativity_ev 4.273

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 2.151099081055608

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-~{N}-[(1~{S},2~{R})-2-methoxy-4-[(2~{S})-2-[(1~{R},2~{R})-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-~{N},3-dimethyl-butanamide

SMILES c1ccc(cc1)CCNC(=O)C(C)C(C2CCCN2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C)C)OC)OC

Canonical_SMILES CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)NCCc1ccccc1)C)OC)OC)C

InChI 1/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/f/h40-41H

InChI_3D 1S/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/t27-,28+,30-,31+,33-,34-,35-,36+/m0/s1

AuxInfo 1/1/N:15,19,20,17,18,21,16,23,24,22,26,25,29,1,2,3,11,4,5,12,27,30,13,28,36,35,37,31,6,14,39,7,33,32,38,34,8,9,10,41,42,44,43,40,45,46,47,48,50,49/E:(2,3)(4,5)(8,9)(15,16)(18,19)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;;;;;;;;;;;;;s6;s7;s15;s27;s8s16;s9;s10;s14s31;s17s18s32;s19s20s33;s21s29;s37;s28s38;s7s13s14;s8s30;s9s33;s10s22s38;s23s24s32;d7;d8;d9;d10;s25s34;s26s39;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s41;s42;/rC:-3.7534,5.1944,0;-2.8882,5.6961,0;-3.7573,4.1944,0;-2.0182,5.1925,0;-2.8873,3.6909,0;-2.0134,4.1874,0;.4981,3.2926,0;1.4496,3.1837,0;3.4537,8.8952,0;3.0913,6.5286,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.6897,6.3005,0;2.8161,3.5483,0;5.6855,9.0326,0;6.0494,10.3992,0;1.2234,7.7578,0;1.5873,9.1244,0;4.4605,4.4326,0;1.5926,5.6603,0;2.8176,10.2603,0;4.3163,11.1286,0;3.5452,.8154,0;3.2313,2.5647,0;-1.1479,3.6865,0;1.3634,3.7939,0;4.8244,5.7992,0;-.2824,3.1856,0;2.3151,2.6828,0;4.3189,9.3965,0;2.5899,7.3939,0;1.8142,1.8173,0;5.1842,9.8978,0;2.0886,8.2591,0;3.9592,5.2979,0;3.0939,4.7966,0;2.2286,4.2952,0;.5008,1.5426,0;.5831,2.6846,0;3.4552,7.8952,0;2.5926,5.6618,0;3.8176,10.2618,0;-.3687,3.7913,0;1.4507,4.1837,0;2.5869,9.3939,0;4.0913,6.5301,0;2.6797,1.3164,0;2.73,3.43,0;-4.1861,5.4449,0;-2.8884,6.1961,0;-4.191,3.9455,0;-1.5857,5.4433,0;-2.8894,3.1909,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;5.9403,5.8679,0;5.439,6.7332,0;6.1223,6.5512,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;5.2529,8.7819,0;6.1181,9.2832,0;5.9362,8.6,0;6.3001,9.9665,0;5.7988,10.8318,0;6.4821,10.6498,0;1.474,7.3252,0;.9727,8.1904,0;.7907,7.5072,0;1.1547,8.8737,0;2.0199,9.3751,0;1.3366,9.557,0;4.0279,4.182,0;4.8931,4.6833,0;4.7112,4,0;1.5918,6.1603,0;1.5933,5.1603,0;1.0926,5.6595,0;2.8184,9.7603,0;2.8168,10.7603,0;2.3176,10.2595,0;3.8829,11.3779,0;4.7497,10.8792,0;4.5656,11.562,0;3.7957,1.2482,0;3.2947,.3827,0;3.978,.565,0;2.7987,2.3141,0;3.6639,2.8154,0;3.482,2.1321,0;-.8974,4.1192,0;-1.3984,3.2537,0;1.614,3.3613,0;1.1127,4.2266,0;4.5738,6.2318,0;5.0751,5.3666,0;-.0319,3.6183,0;-.5329,2.7528,0;2.7479,2.4323,0;4.5696,8.9639,0;2.1573,7.1432,0;1.3815,2.0678,0;4.9335,10.3305,0;2.5212,8.5098,0;3.7085,5.7305,0;3.3446,4.3639,0;1.978,4.7279,0;.5826,2.1846,0;3.8886,7.6459,0;

Duplicates DB12677_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12677_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12677_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12677_p0.sdf

Formula	C₃₉H₆₇N₅O₆
MW	701.99
InChIKey	DZMVCVHATYROOS-IHBONYPBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	50
Number_Rings	2
Number_Bonds	118
Rotat_Bonds	24
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.37
logP	4.7123
PSA	120.52
MR	204.294
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.66703
PM7_Total_Energy_ev	-8398.8884
PM7_Electronic_Energy_ev	-108695.24559
PM7_Dipole_Debye	6.89805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	-0.029
PM7_COSMO_Area_square_ang	666.04
PM7_COSMO_Volue_cubic_ang	962.69
PM7_Electron_Affinity_ev	0.029
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-4.273
PM7_Electronigativity_ev	4.273
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	2.151099081055608
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-~{N}-[(1~{S},2~{R})-2-methoxy-4-[(2~{S})-2-[(1~{R},2~{R})-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-~{N},3-dimethyl-butanamide
SMILES	c1ccc(cc1)CCNC(=O)C(C)C(C2CCCN2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C)C)OC)OC
Canonical_SMILES	CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)NCCc1ccccc1)C)OC)OC)C
InChI	1/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/f/h40-41H
InChI_3D	1S/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/t27-,28+,30-,31+,33-,34-,35-,36+/m0/s1
AuxInfo	1/1/N:15,19,20,17,18,21,16,23,24,22,26,25,29,1,2,3,11,4,5,12,27,30,13,28,36,35,37,31,6,14,39,7,33,32,38,34,8,9,10,41,42,44,43,40,45,46,47,48,50,49/E:(2,3)(4,5)(8,9)(15,16)(18,19)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;;;;;;;;;;;;;s6;s7;s15;s27;s8s16;s9;s10;s14s31;s17s18s32;s19s20s33;s21s29;s37;s28s38;s7s13s14;s8s30;s9s33;s10s22s38;s23s24s32;d7;d8;d9;d10;s25s34;s26s39;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s41;s42;/rC:-3.7534,5.1944,0;-2.8882,5.6961,0;-3.7573,4.1944,0;-2.0182,5.1925,0;-2.8873,3.6909,0;-2.0134,4.1874,0;.4981,3.2926,0;1.4496,3.1837,0;3.4537,8.8952,0;3.0913,6.5286,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.6897,6.3005,0;2.8161,3.5483,0;5.6855,9.0326,0;6.0494,10.3992,0;1.2234,7.7578,0;1.5873,9.1244,0;4.4605,4.4326,0;1.5926,5.6603,0;2.8176,10.2603,0;4.3163,11.1286,0;3.5452,.8154,0;3.2313,2.5647,0;-1.1479,3.6865,0;1.3634,3.7939,0;4.8244,5.7992,0;-.2824,3.1856,0;2.3151,2.6828,0;4.3189,9.3965,0;2.5899,7.3939,0;1.8142,1.8173,0;5.1842,9.8978,0;2.0886,8.2591,0;3.9592,5.2979,0;3.0939,4.7966,0;2.2286,4.2952,0;.5008,1.5426,0;.5831,2.6846,0;3.4552,7.8952,0;2.5926,5.6618,0;3.8176,10.2618,0;-.3687,3.7913,0;1.4507,4.1837,0;2.5869,9.3939,0;4.0913,6.5301,0;2.6797,1.3164,0;2.73,3.43,0;-4.1861,5.4449,0;-2.8884,6.1961,0;-4.191,3.9455,0;-1.5857,5.4433,0;-2.8894,3.1909,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;5.9403,5.8679,0;5.439,6.7332,0;6.1223,6.5512,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;5.2529,8.7819,0;6.1181,9.2832,0;5.9362,8.6,0;6.3001,9.9665,0;5.7988,10.8318,0;6.4821,10.6498,0;1.474,7.3252,0;.9727,8.1904,0;.7907,7.5072,0;1.1547,8.8737,0;2.0199,9.3751,0;1.3366,9.557,0;4.0279,4.182,0;4.8931,4.6833,0;4.7112,4,0;1.5918,6.1603,0;1.5933,5.1603,0;1.0926,5.6595,0;2.8184,9.7603,0;2.8168,10.7603,0;2.3176,10.2595,0;3.8829,11.3779,0;4.7497,10.8792,0;4.5656,11.562,0;3.7957,1.2482,0;3.2947,.3827,0;3.978,.565,0;2.7987,2.3141,0;3.6639,2.8154,0;3.482,2.1321,0;-.8974,4.1192,0;-1.3984,3.2537,0;1.614,3.3613,0;1.1127,4.2266,0;4.5738,6.2318,0;5.0751,5.3666,0;-.0319,3.6183,0;-.5329,2.7528,0;2.7479,2.4323,0;4.5696,8.9639,0;2.1573,7.1432,0;1.3815,2.0678,0;4.9335,10.3305,0;2.5212,8.5098,0;3.7085,5.7305,0;3.3446,4.3639,0;1.978,4.7279,0;.5826,2.1846,0;3.8886,7.6459,0;
Duplicates	DB12677_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12677_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12677_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12677_p0.sdf