CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04255 (4566)

Formula C₃₅H₄₃N₃O₈

MW 633.74

InChIKey VZNNJZGVQVNHCM-AKEVKKPTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 3.18

logP 2.713

PSA 166.45

MR 170

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.26633

PM7_Total_Energy_ev -7800.10565

PM7_Electronic_Energy_ev -91967.47917

PM7_Dipole_Debye 7.56042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev 0.066

PM7_COSMO_Area_square_ang 552.56

PM7_COSMO_Volue_cubic_ang 794.66

PM7_Electron_Affinity_ev -0.066

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 9.531

PM7_Global_Hardness_ev 4.7655

PM7_Global_Softness_ev 0.20984156961494072

PM7_Chemical_Potential_ev -4.6995

PM7_Electronigativity_ev 4.6995

PM7_Back_Donation_Energy_ev -1.191375

PM7_Electrophilicity_ev 2.317207034938621

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}'-[(1~{S})-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide

SMILES c1ccc(cc1)COC(C(=O)NC2c3ccccc3CC2O)C(C(C(C(=O)NC(C(=O)NC)C(C)C)OCc4ccccc4)O)O

Canonical_SMILES CNC(=O)[C@H](C(C)C)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/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/f/h36-38H

InChI_3D 1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28+,29-,30-,31-,32-/m1/s1

AuxInfo 1/1/N:25,26,27,2,1,7,8,5,6,3,4,13,14,11,12,9,10,22,29,28,33,18,17,15,16,24,30,23,35,34,32,31,19,21,20,37,38,36,42,44,43,39,41,40,46,45/E:(1,2)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;;s15;s16;s22s23;;;;s17;s18;s19;s20;s21;s25s26s30;s31;s32s34;s20s23;s19s27;s21s30;d19;d20;d21;s24;s34;s35;s28s31;s29s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s42;s43;s44;/rC:7.3062,1.6701,0;4.5184,-9.1576,0;;0,-1.0058,0;7.8087,.8055,0;6.3061,1.673,0;4.0159,-8.293,0;5.5185,-9.1605,0;.868,.5079,0;.868,-1.5037,0;7.306,-.065,0;5.8035,.8025,0;4.5186,-7.4225,0;6.0211,-8.29,0;1.736,0,0;1.736,-1.0071,0;6.3009,-.0709,0;5.5237,-7.4166,0;10.1219,-4.4526,0;3.5598,-2.8184,0;7.8898,-5.3186,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;9.9878,-6.6847,0;11.3539,-6.3187,0;10.122,-2.7206,0;5.4258,-1.5864,0;6.0237,-6.5506,0;9.6219,-5.3186,0;4.4258,-3.3185,0;7.0238,-4.8186,0;10.4879,-5.8187,0;5.2918,-3.8185,0;6.1578,-4.3185,0;3.5598,-1.8184,0;9.6219,-3.5866,0;8.7559,-4.8186,0;11.1219,-4.4527,0;2.6937,-3.3184,0;7.8898,-6.3186,0;4.0289,.1656,0;5.7918,-2.9525,0;5.6578,-5.1845,0;4.9258,-2.4525,0;6.5238,-5.6846,0;7.5562,2.1031,0;4.2684,-9.5906,0;-.4337,.2487,0;-.4327,-1.2564,0;8.3087,.8062,0;6.0568,2.1064,0;3.516,-8.2937,0;5.7678,-9.5939,0;.868,1.0079,0;.8677,-2.0037,0;7.5573,-.4973,0;5.3035,.804,0;4.2673,-6.9902,0;6.5211,-8.2915,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;3.6574,-.8382,0;9.5548,-6.4347,0;10.4208,-6.9347,0;9.7378,-7.1177,0;11.6039,-5.8857,0;11.1039,-6.7517,0;11.7869,-6.5687,0;9.6889,-2.4706,0;10.555,-2.9706,0;10.372,-2.2876,0;5.8588,-1.8365,0;4.9928,-1.3364,0;5.5907,-6.3006,0;6.4567,-6.8006,0;9.3718,-5.7517,0;4.1758,-3.7515,0;7.2738,-4.3856,0;10.7379,-5.3857,0;5.0418,-4.2515,0;6.4078,-3.8855,0;3.9928,-1.5684,0;9.1219,-3.5866,0;8.7559,-4.3186,0;3.9249,.6547,0;6.2918,-2.9525,0;5.1578,-5.1845,0;

Duplicates DB04255

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04255.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04255.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04255.sdf

Formula	C₃₅H₄₃N₃O₈
MW	633.74
InChIKey	VZNNJZGVQVNHCM-AKEVKKPTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	3.18
logP	2.713
PSA	166.45
MR	170
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.26633
PM7_Total_Energy_ev	-7800.10565
PM7_Electronic_Energy_ev	-91967.47917
PM7_Dipole_Debye	7.56042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	0.066
PM7_COSMO_Area_square_ang	552.56
PM7_COSMO_Volue_cubic_ang	794.66
PM7_Electron_Affinity_ev	-0.066
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	9.531
PM7_Global_Hardness_ev	4.7655
PM7_Global_Softness_ev	0.20984156961494072
PM7_Chemical_Potential_ev	-4.6995
PM7_Electronigativity_ev	4.6995
PM7_Back_Donation_Energy_ev	-1.191375
PM7_Electrophilicity_ev	2.317207034938621
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}'-[(1~{S})-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide
SMILES	c1ccc(cc1)COC(C(=O)NC2c3ccccc3CC2O)C(C(C(C(=O)NC(C(=O)NC)C(C)C)OCc4ccccc4)O)O
Canonical_SMILES	CNC(=O)[C@H](C(C)C)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/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/f/h36-38H
InChI_3D	1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28+,29-,30-,31-,32-/m1/s1
AuxInfo	1/1/N:25,26,27,2,1,7,8,5,6,3,4,13,14,11,12,9,10,22,29,28,33,18,17,15,16,24,30,23,35,34,32,31,19,21,20,37,38,36,42,44,43,39,41,40,46,45/E:(1,2)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;;s15;s16;s22s23;;;;s17;s18;s19;s20;s21;s25s26s30;s31;s32s34;s20s23;s19s27;s21s30;d19;d20;d21;s24;s34;s35;s28s31;s29s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s42;s43;s44;/rC:7.3062,1.6701,0;4.5184,-9.1576,0;;0,-1.0058,0;7.8087,.8055,0;6.3061,1.673,0;4.0159,-8.293,0;5.5185,-9.1605,0;.868,.5079,0;.868,-1.5037,0;7.306,-.065,0;5.8035,.8025,0;4.5186,-7.4225,0;6.0211,-8.29,0;1.736,0,0;1.736,-1.0071,0;6.3009,-.0709,0;5.5237,-7.4166,0;10.1219,-4.4526,0;3.5598,-2.8184,0;7.8898,-5.3186,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;9.9878,-6.6847,0;11.3539,-6.3187,0;10.122,-2.7206,0;5.4258,-1.5864,0;6.0237,-6.5506,0;9.6219,-5.3186,0;4.4258,-3.3185,0;7.0238,-4.8186,0;10.4879,-5.8187,0;5.2918,-3.8185,0;6.1578,-4.3185,0;3.5598,-1.8184,0;9.6219,-3.5866,0;8.7559,-4.8186,0;11.1219,-4.4527,0;2.6937,-3.3184,0;7.8898,-6.3186,0;4.0289,.1656,0;5.7918,-2.9525,0;5.6578,-5.1845,0;4.9258,-2.4525,0;6.5238,-5.6846,0;7.5562,2.1031,0;4.2684,-9.5906,0;-.4337,.2487,0;-.4327,-1.2564,0;8.3087,.8062,0;6.0568,2.1064,0;3.516,-8.2937,0;5.7678,-9.5939,0;.868,1.0079,0;.8677,-2.0037,0;7.5573,-.4973,0;5.3035,.804,0;4.2673,-6.9902,0;6.5211,-8.2915,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;3.6574,-.8382,0;9.5548,-6.4347,0;10.4208,-6.9347,0;9.7378,-7.1177,0;11.6039,-5.8857,0;11.1039,-6.7517,0;11.7869,-6.5687,0;9.6889,-2.4706,0;10.555,-2.9706,0;10.372,-2.2876,0;5.8588,-1.8365,0;4.9928,-1.3364,0;5.5907,-6.3006,0;6.4567,-6.8006,0;9.3718,-5.7517,0;4.1758,-3.7515,0;7.2738,-4.3856,0;10.7379,-5.3857,0;5.0418,-4.2515,0;6.4078,-3.8855,0;3.9928,-1.5684,0;9.1219,-3.5866,0;8.7559,-4.3186,0;3.9249,.6547,0;6.2918,-2.9525,0;5.1578,-5.1845,0;
Duplicates	DB04255
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04255.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04255.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04255.sdf