CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01887 (2124)

Formula C₃₄H₄₀N₂O₉

MW 620.7

InChIKey HLBCBFBFJWGTFR-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.94

logP 1.7013

PSA 166.81

MR 162.324

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.90993

PM7_Total_Energy_ev -7745.1901

PM7_Electronic_Energy_ev -88679.88823

PM7_Dipole_Debye 6.30953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.707

PM7_LUMO_Energy_ev -0.211

PM7_COSMO_Area_square_ang 524.94

PM7_COSMO_Volue_cubic_ang 757.38

PM7_Electron_Affinity_ev 0.211

PM7_Ionization_Energy_ev 9.707

PM7_Energy_Gap_ev 9.496

PM7_Global_Hardness_ev 4.748

PM7_Global_Softness_ev 0.21061499578770007

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -1.187

PM7_Electrophilicity_ev 2.589688395113732

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R})-2,5-dibenzyloxy-3,4-dihydroxy-~{N}-[(1~{S},2~{R})-2-hydroxyindan-1-yl]-~{N}'-[(3~{S},5~{S})-5-(hydroxymethyl)tetrahydrofuran-3-yl]hexanediamide

SMILES c1ccc(cc1)COC(C(=O)NC2c3ccccc3CC2O)C(C(C(C(=O)NC4CC(OC4)CO)OCc5ccccc5)O)O

Canonical_SMILES OC[C@H]1OC[C@H](C1)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)OCc1ccccc1)O)O)OCc1ccccc1

InChI 1/C34H40N2O9/c37-17-25-16-24(20-43-25)35-33(41)31(44-18-21-9-3-1-4-10-21)29(39)30(40)32(45-19-22-11-5-2-6-12-22)34(42)36-28-26-14-8-7-13-23(26)15-27(28)38/h1-14,24-25,27-32,37-40H,15-20H2,(H,35,41)(H,36,42)/f/h35-36H

InChI_3D 1S/C34H40N2O9/c37-17-25-16-24(20-43-25)35-33(41)31(44-18-21-9-3-1-4-10-21)29(39)30(40)32(45-19-22-11-5-2-6-12-22)34(42)36-28-26-14-8-7-13-23(26)15-27(28)38/h1-14,24-25,27-32,37-40H,15-20H2,(H,35,41)(H,36,42)/t24-,25-,27+,28-,29+,30+,31+,32+/m0/s1

AuxInfo 1/1/N:2,1,7,8,5,6,3,4,13,14,11,12,9,10,21,22,30,29,28,23,18,17,15,25,27,16,26,24,34,33,32,31,20,19,36,35,41,40,43,42,38,37,39,45,44/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;s15;;;s16;s22s23;s21s24;s22;s17;s18;s27;s19;s20;s31;s32s33;s19s24;s20s25;d19;d20;s23s27;s26;s30;s33;s34;s28s31;s29s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s40;s41;s42;s43;/rC:7.981,2.7431,0;2.9484,-6.4269,0;12.8966,-4.1098,0;12.5873,-3.1528,0;7.0285,2.4384,0;8.725,2.0749,0;3.9008,-6.1221,0;2.2043,-5.7587,0;12.2268,-4.8601,0;11.6082,-2.9459,0;6.818,1.4555,0;8.5145,1.092,0;4.1114,-5.1392,0;2.4149,-4.7758,0;11.2447,-4.6437,0;10.935,-3.6854,0;7.5599,.7773,0;3.3695,-4.4611,0;7.9092,-2.3656,0;3.0202,-1.3182,0;10.4289,-5.2342,0;;1.3133,.9518,0;9.9279,-3.6837,0;1.0015,0,0;9.6151,-4.6411,0;-.3065,.9518,0;7.3504,-.2005,0;3.579,-3.4833,0;-1.1837,2.4661,0;6.9314,-2.1561,0;3.998,-1.5276,0;5.9536,-1.9466,0;4.9758,-1.7371,0;8.2167,-3.3171,0;2.7127,-.3666,0;8.5795,-1.6235,0;2.3498,-2.0602,0;.5008,1.5426,0;8.7379,-6.1553,0;-1.6849,3.3314,0;6.1631,-.9688,0;4.7663,-2.7149,0;7.1409,-1.1783,0;3.7885,-2.5054,0;8.0858,3.232,0;2.8436,-6.9158,0;13.3858,-4.2131,0;12.9219,-2.7813,0;6.658,2.7741,0;9.2006,2.2294,0;4.2714,-6.4578,0;1.7288,-5.9131,0;12.3806,-5.3358,0;11.4547,-2.4701,0;6.3417,1.3032,0;8.8865,.758,0;4.5876,-4.9869,0;2.0429,-4.4417,0;10.7629,-5.6063,0;10.0938,-5.6052,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;9.981,-3.1866,0;.9488,-.4972,0;9.1587,-4.437,0;-.7634,.7487,0;6.8615,-.0957,0;7.8393,-.3052,0;4.0679,-3.588,0;3.0901,-3.3785,0;-1.6163,2.2155,0;-.751,2.7167,0;6.8267,-2.645,0;4.1027,-1.0387,0;5.8488,-2.4355,0;5.0805,-1.2482,0;7.8815,-3.6882,0;3.0478,.0044,0;8.2379,-6.1546,0;-2.1849,3.3307,0;5.792,-.6336,0;5.1373,-3.0501,0;

Duplicates DB01887

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01887.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01887.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01887.sdf

Formula	C₃₄H₄₀N₂O₉
MW	620.7
InChIKey	HLBCBFBFJWGTFR-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.94
logP	1.7013
PSA	166.81
MR	162.324
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.90993
PM7_Total_Energy_ev	-7745.1901
PM7_Electronic_Energy_ev	-88679.88823
PM7_Dipole_Debye	6.30953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.707
PM7_LUMO_Energy_ev	-0.211
PM7_COSMO_Area_square_ang	524.94
PM7_COSMO_Volue_cubic_ang	757.38
PM7_Electron_Affinity_ev	0.211
PM7_Ionization_Energy_ev	9.707
PM7_Energy_Gap_ev	9.496
PM7_Global_Hardness_ev	4.748
PM7_Global_Softness_ev	0.21061499578770007
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-1.187
PM7_Electrophilicity_ev	2.589688395113732
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-2,5-dibenzyloxy-3,4-dihydroxy-~{N}-[(1~{S},2~{R})-2-hydroxyindan-1-yl]-~{N}'-[(3~{S},5~{S})-5-(hydroxymethyl)tetrahydrofuran-3-yl]hexanediamide
SMILES	c1ccc(cc1)COC(C(=O)NC2c3ccccc3CC2O)C(C(C(C(=O)NC4CC(OC4)CO)OCc5ccccc5)O)O
Canonical_SMILES	OC[C@H]1OC[C@H](C1)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)OCc1ccccc1)O)O)OCc1ccccc1
InChI	1/C34H40N2O9/c37-17-25-16-24(20-43-25)35-33(41)31(44-18-21-9-3-1-4-10-21)29(39)30(40)32(45-19-22-11-5-2-6-12-22)34(42)36-28-26-14-8-7-13-23(26)15-27(28)38/h1-14,24-25,27-32,37-40H,15-20H2,(H,35,41)(H,36,42)/f/h35-36H
InChI_3D	1S/C34H40N2O9/c37-17-25-16-24(20-43-25)35-33(41)31(44-18-21-9-3-1-4-10-21)29(39)30(40)32(45-19-22-11-5-2-6-12-22)34(42)36-28-26-14-8-7-13-23(26)15-27(28)38/h1-14,24-25,27-32,37-40H,15-20H2,(H,35,41)(H,36,42)/t24-,25-,27+,28-,29+,30+,31+,32+/m0/s1
AuxInfo	1/1/N:2,1,7,8,5,6,3,4,13,14,11,12,9,10,21,22,30,29,28,23,18,17,15,25,27,16,26,24,34,33,32,31,20,19,36,35,41,40,43,42,38,37,39,45,44/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;s15;;;s16;s22s23;s21s24;s22;s17;s18;s27;s19;s20;s31;s32s33;s19s24;s20s25;d19;d20;s23s27;s26;s30;s33;s34;s28s31;s29s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s40;s41;s42;s43;/rC:7.981,2.7431,0;2.9484,-6.4269,0;12.8966,-4.1098,0;12.5873,-3.1528,0;7.0285,2.4384,0;8.725,2.0749,0;3.9008,-6.1221,0;2.2043,-5.7587,0;12.2268,-4.8601,0;11.6082,-2.9459,0;6.818,1.4555,0;8.5145,1.092,0;4.1114,-5.1392,0;2.4149,-4.7758,0;11.2447,-4.6437,0;10.935,-3.6854,0;7.5599,.7773,0;3.3695,-4.4611,0;7.9092,-2.3656,0;3.0202,-1.3182,0;10.4289,-5.2342,0;;1.3133,.9518,0;9.9279,-3.6837,0;1.0015,0,0;9.6151,-4.6411,0;-.3065,.9518,0;7.3504,-.2005,0;3.579,-3.4833,0;-1.1837,2.4661,0;6.9314,-2.1561,0;3.998,-1.5276,0;5.9536,-1.9466,0;4.9758,-1.7371,0;8.2167,-3.3171,0;2.7127,-.3666,0;8.5795,-1.6235,0;2.3498,-2.0602,0;.5008,1.5426,0;8.7379,-6.1553,0;-1.6849,3.3314,0;6.1631,-.9688,0;4.7663,-2.7149,0;7.1409,-1.1783,0;3.7885,-2.5054,0;8.0858,3.232,0;2.8436,-6.9158,0;13.3858,-4.2131,0;12.9219,-2.7813,0;6.658,2.7741,0;9.2006,2.2294,0;4.2714,-6.4578,0;1.7288,-5.9131,0;12.3806,-5.3358,0;11.4547,-2.4701,0;6.3417,1.3032,0;8.8865,.758,0;4.5876,-4.9869,0;2.0429,-4.4417,0;10.7629,-5.6063,0;10.0938,-5.6052,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;9.981,-3.1866,0;.9488,-.4972,0;9.1587,-4.437,0;-.7634,.7487,0;6.8615,-.0957,0;7.8393,-.3052,0;4.0679,-3.588,0;3.0901,-3.3785,0;-1.6163,2.2155,0;-.751,2.7167,0;6.8267,-2.645,0;4.1027,-1.0387,0;5.8488,-2.4355,0;5.0805,-1.2482,0;7.8815,-3.6882,0;3.0478,.0044,0;8.2379,-6.1546,0;-2.1849,3.3307,0;5.792,-.6336,0;5.1373,-3.0501,0;
Duplicates	DB01887
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01887.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01887.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01887.sdf