CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04190 (4496)

Formula C₃₈H₄₀N₂O₇

MW 636.74

InChIKey AHAVBKNGKPWROK-SQBIMTKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.66

logP 4.239

PSA 137.35

MR 175.109

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.06227

PM7_Total_Energy_ev -7645.96176

PM7_Electronic_Energy_ev -90486.34944

PM7_Dipole_Debye 5.06493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -0.059

PM7_COSMO_Area_square_ang 524.8

PM7_COSMO_Volue_cubic_ang 793.91

PM7_Electron_Affinity_ev 0.059

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 9.24

PM7_Global_Hardness_ev 4.62

PM7_Global_Softness_ev 0.21645021645021645

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -1.155

PM7_Electrophilicity_ev 2.3693767316017316

OPENEYE_Name (2~{R},3~{R},5~{R})-2,5-dibenzyloxy-3-hydroxy-~{N},~{N}'-bis[(1~{S},2~{R})-2-hydroxyindan-1-yl]hexanediamide

SMILES c1ccc(cc1)COC(C(=O)NC2c3ccccc3CC2O)CC(C(C(=O)NC4c5ccccc5CC4O)OCc6ccccc6)O

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

InChI 1/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/f/h39-40H

InChI_3D 1S/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31-,32-,33-,34+,35+,36-/m1/s1

AuxInfo 1/1/N:1,2,7,8,9,10,3,4,5,6,15,16,17,18,11,12,13,14,27,28,35,33,34,23,24,19,20,21,22,31,32,38,36,29,30,37,25,26,39,40,43,44,45,41,42,46,47/E:(3,4)(5,6)(11,12)(13,14)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;s1;d2;s2;s3;s4;s5;s6;s7;d8;s9;d10;d11;d12;d13s19;d14s20;d15s16;d17s18;;;s19;s20;s21;s22;s27s29;s28s30;s23;s24;;s25s35;s26;s35s37;s25s29;s26s30;d25;d26;s31;s32;s38;s33s36;s34s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s43;s44;s45;/rC:2.5699,-8.0325,0;10.1787,-.8545,0;;12.7486,-8.8871,0;0,-1.0058,0;12.7486,-7.8813,0;3.57,-8.0355,0;2.0674,-7.1679,0;9.1786,-.8516,0;10.6812,-1.7191,0;.868,.5079,0;11.8806,-9.395,0;.868,-1.5037,0;11.8806,-7.3834,0;4.0726,-7.165,0;2.5701,-6.2974,0;8.676,-1.7221,0;10.1785,-2.5897,0;1.736,0,0;11.0126,-8.8871,0;1.736,-1.0071,0;11.0126,-7.88,0;3.5752,-6.2915,0;9.1734,-2.5956,0;4.2093,-3.1935,0;8.5393,-5.6936,0;2.6938,.311,0;10.0548,-9.1981,0;2.6938,-1.3184,0;10.0548,-7.5687,0;3.2858,-.5036,0;9.4628,-8.3835,0;4.0752,-5.4255,0;8.6734,-3.4616,0;5.9413,-4.1935,0;5.0753,-3.6935,0;7.6733,-5.1936,0;6.8073,-4.6935,0;4.2093,-2.1935,0;8.5393,-6.6936,0;3.3432,-3.6934,0;9.4054,-5.1936,0;4.5862,.6675,0;8.1624,-9.5545,0;6.3073,-5.5596,0;4.5753,-4.5595,0;8.1733,-4.3276,0;2.3199,-8.4655,0;10.4287,-.4215,0;-.4337,.2487,0;13.1823,-9.1358,0;-.4327,-1.2564,0;13.1813,-7.6307,0;3.8193,-8.4689,0;1.5674,-7.1686,0;8.9293,-.4182,0;11.1812,-1.7184,0;.868,1.0079,0;11.8806,-9.895,0;.8677,-2.0037,0;11.8809,-6.8834,0;4.5726,-7.1664,0;2.3188,-5.8651,0;8.176,-1.7206,0;10.4298,-3.0219,0;2.4905,.7678,0;3.1268,.561,0;10.2581,-9.6549,0;9.6218,-9.4481,0;2.4904,-1.7752,0;10.2582,-7.1119,0;3.6574,-.8382,0;9.0912,-8.0489,0;4.5082,-5.6755,0;3.6422,-5.1755,0;8.2404,-3.2115,0;9.1064,-3.7116,0;5.6913,-4.6265,0;6.1913,-3.7605,0;5.3253,-3.2605,0;7.4233,-5.6266,0;7.0573,-4.2605,0;4.6423,-1.9435,0;8.1063,-6.9436,0;5.0617,.513,0;7.6868,-9.4001,0;5.8073,-5.5595,0;

Duplicates DB04190

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04190.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04190.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04190.sdf

Formula	C₃₈H₄₀N₂O₇
MW	636.74
InChIKey	AHAVBKNGKPWROK-SQBIMTKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.66
logP	4.239
PSA	137.35
MR	175.109
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.06227
PM7_Total_Energy_ev	-7645.96176
PM7_Electronic_Energy_ev	-90486.34944
PM7_Dipole_Debye	5.06493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-0.059
PM7_COSMO_Area_square_ang	524.8
PM7_COSMO_Volue_cubic_ang	793.91
PM7_Electron_Affinity_ev	0.059
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	9.24
PM7_Global_Hardness_ev	4.62
PM7_Global_Softness_ev	0.21645021645021645
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-1.155
PM7_Electrophilicity_ev	2.3693767316017316
OPENEYE_Name	(2~{R},3~{R},5~{R})-2,5-dibenzyloxy-3-hydroxy-~{N},~{N}'-bis[(1~{S},2~{R})-2-hydroxyindan-1-yl]hexanediamide
SMILES	c1ccc(cc1)COC(C(=O)NC2c3ccccc3CC2O)CC(C(C(=O)NC4c5ccccc5CC4O)OCc6ccccc6)O
Canonical_SMILES	O=C([C@@H](C[C@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)OCc1ccccc1)O)OCc1ccccc1)N[C@@H]1[C@H](O)Cc2c1cccc2
InChI	1/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/f/h39-40H
InChI_3D	1S/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31-,32-,33-,34+,35+,36-/m1/s1
AuxInfo	1/1/N:1,2,7,8,9,10,3,4,5,6,15,16,17,18,11,12,13,14,27,28,35,33,34,23,24,19,20,21,22,31,32,38,36,29,30,37,25,26,39,40,43,44,45,41,42,46,47/E:(3,4)(5,6)(11,12)(13,14)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;s1;d2;s2;s3;s4;s5;s6;s7;d8;s9;d10;d11;d12;d13s19;d14s20;d15s16;d17s18;;;s19;s20;s21;s22;s27s29;s28s30;s23;s24;;s25s35;s26;s35s37;s25s29;s26s30;d25;d26;s31;s32;s38;s33s36;s34s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s43;s44;s45;/rC:2.5699,-8.0325,0;10.1787,-.8545,0;;12.7486,-8.8871,0;0,-1.0058,0;12.7486,-7.8813,0;3.57,-8.0355,0;2.0674,-7.1679,0;9.1786,-.8516,0;10.6812,-1.7191,0;.868,.5079,0;11.8806,-9.395,0;.868,-1.5037,0;11.8806,-7.3834,0;4.0726,-7.165,0;2.5701,-6.2974,0;8.676,-1.7221,0;10.1785,-2.5897,0;1.736,0,0;11.0126,-8.8871,0;1.736,-1.0071,0;11.0126,-7.88,0;3.5752,-6.2915,0;9.1734,-2.5956,0;4.2093,-3.1935,0;8.5393,-5.6936,0;2.6938,.311,0;10.0548,-9.1981,0;2.6938,-1.3184,0;10.0548,-7.5687,0;3.2858,-.5036,0;9.4628,-8.3835,0;4.0752,-5.4255,0;8.6734,-3.4616,0;5.9413,-4.1935,0;5.0753,-3.6935,0;7.6733,-5.1936,0;6.8073,-4.6935,0;4.2093,-2.1935,0;8.5393,-6.6936,0;3.3432,-3.6934,0;9.4054,-5.1936,0;4.5862,.6675,0;8.1624,-9.5545,0;6.3073,-5.5596,0;4.5753,-4.5595,0;8.1733,-4.3276,0;2.3199,-8.4655,0;10.4287,-.4215,0;-.4337,.2487,0;13.1823,-9.1358,0;-.4327,-1.2564,0;13.1813,-7.6307,0;3.8193,-8.4689,0;1.5674,-7.1686,0;8.9293,-.4182,0;11.1812,-1.7184,0;.868,1.0079,0;11.8806,-9.895,0;.8677,-2.0037,0;11.8809,-6.8834,0;4.5726,-7.1664,0;2.3188,-5.8651,0;8.176,-1.7206,0;10.4298,-3.0219,0;2.4905,.7678,0;3.1268,.561,0;10.2581,-9.6549,0;9.6218,-9.4481,0;2.4904,-1.7752,0;10.2582,-7.1119,0;3.6574,-.8382,0;9.0912,-8.0489,0;4.5082,-5.6755,0;3.6422,-5.1755,0;8.2404,-3.2115,0;9.1064,-3.7116,0;5.6913,-4.6265,0;6.1913,-3.7605,0;5.3253,-3.2605,0;7.4233,-5.6266,0;7.0573,-4.2605,0;4.6423,-1.9435,0;8.1063,-6.9436,0;5.0617,.513,0;7.6868,-9.4001,0;5.8073,-5.5595,0;
Duplicates	DB04190
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04190.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04190.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04190.sdf