CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16070_p0 (12796)

Formula C₃₀H₄₂N₄O₈

MW 586.68

InChIKey GHYOCDFICYLMRF-WBGHFXQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.74

logP 1.5041

PSA 158.83

MR 156.224

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.00188

PM7_Total_Energy_ev -7357.9163

PM7_Electronic_Energy_ev -80798.30348

PM7_Dipole_Debye 5.94045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev 0.175

PM7_COSMO_Area_square_ang 525.33

PM7_COSMO_Volue_cubic_ang 731.3

PM7_Electron_Affinity_ev -0.175

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 9.043

PM7_Global_Hardness_ev 4.5215

PM7_Global_Softness_ev 0.22116554240849276

PM7_Chemical_Potential_ev -4.3465

PM7_Electronigativity_ev 4.3465

PM7_Back_Donation_Energy_ev -1.130375

PM7_Electrophilicity_ev 2.08913659736813

OPENEYE_Name (2~{S},3~{R})-~{N}-[(1~{S})-1-(cyclopenten-1-ylmethyl)-2-[(2~{R})-2-methyloxiran-2-yl]-2-oxo-ethyl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2~{S})-2-[(2-morpholinoacetyl)amino]propanoyl]amino]propanamide

SMILES c1cc(ccc1C(C(C(=O)NC(C(=O)C2(CO2)C)CC3=CCCC3)NC(=O)C(C)NC(=O)CN4CCOCC4)O)OC

Canonical_SMILES COc1ccc(cc1)[C@H]([C@@H](C(=O)N[C@H](C(=O)[C@@]1(C)CO1)CC1=CCCC1)NC(=O)[C@@H](NC(=O)CN1CCOCC1)C)O

InChI 1/C30H42N4O8/c1-19(31-24(35)17-34-12-14-41-15-13-34)28(38)33-25(26(36)21-8-10-22(40-3)11-9-21)29(39)32-23(16-20-6-4-5-7-20)27(37)30(2)18-42-30/h6,8-11,19,23,25-26,36H,4-5,7,12-18H2,1-3H3,(H,31,35)(H,32,39)(H,33,38)/f/h31-33H

InChI_3D 1S/C30H42N4O8/c1-19(31-24(35)17-34-12-14-41-15-13-34)28(38)33-25(26(36)21-8-10-22(40-3)11-9-21)29(39)32-23(16-20-6-4-5-7-20)27(37)30(2)18-42-30/h6,8-11,19,23,25-26,36H,4-5,7,12-18H2,1-3H3,(H,31,35)(H,32,39)(H,33,38)/t19-,23-,25-,26+,30+/m0/s1

AuxInfo 1/1/N:23,22,24,13,15,7,14,1,2,3,4,16,17,18,19,25,26,20,30,8,5,6,28,10,29,27,9,12,11,21,33,32,34,31,36,41,35,38,37,42,39,40/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;;;s7;s8;s13s14;;;s16;s17;;s9s20;s21;;;s8;s10;s5;s9s25;s11s27;s12s23;s16s17s26;s11s28;s10s30;s12s29;d9;d10;d11;d12;s18s19;s20s21;s27;s6s24;s1;s2;s3;s4;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s32;s33;s34;s41;/rC:3.365,-7.365,0;3.365,-5.63,0;4.3702,-7.365,0;4.3702,-5.63,0;2.8675,-6.4975,0;4.8779,-6.4975,0;-4.2222,-6.5542,0;-3.6325,-7.3635,0;-1.6325,-8.3635,0;.8675,-2.4975,0;-.1325,-6.4975,0;.0015,-4.9975,0;-5.1751,-6.8628,0;-4.2214,-8.1718,0;-5.1741,-7.8672,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8677,-9.4129,0;-.117,-9.2385,0;-.7161,-10.8828,0;1.0015,-3.9975,0;6.3779,-7.3635,0;-2.6325,-7.3635,0;.8675,-1.4975,0;1.8675,-6.4975,0;-1.6325,-7.3635,0;.8675,-6.4975,0;.0015,-3.9975,0;.8675,-.4975,0;-.6325,-7.3635,0;.0015,-2.9975,0;.8675,-5.4975,0;-2.4985,-8.8635,0;1.7335,-2.9975,0;-.6325,-5.6315,0;-.8645,-5.4975,0;.8675,1.5129,0;.5268,-8.4708,0;1.8675,-7.4975,0;5.8779,-6.4975,0;3.1144,-7.7976,0;3.1144,-5.1973,0;4.6189,-7.7987,0;4.6189,-5.1962,0;-4.0678,-6.0786,0;-5.6723,-6.9152,0;-5.2789,-6.3737,0;-3.7882,-8.4215,0;-4.4235,-8.6291,0;-5.2764,-8.3567,0;-5.6715,-7.8161,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.8672,-9.9129,0;1.3603,-9.3268,0;-1.1859,-10.7116,0;-.2463,-11.054,0;-.8873,-11.3526,0;1.0015,-3.4975,0;1.0015,-4.4975,0;1.5015,-3.9975,0;5.9449,-7.6135,0;6.8109,-7.1135,0;6.6279,-7.7965,0;-2.6325,-6.8635,0;-2.6325,-7.8635,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.8675,-5.9975,0;-1.6325,-6.8635,0;.8675,-6.9975,0;-.4985,-3.9975,0;-.3825,-7.7965,0;-.4315,-2.7475,0;1.3005,-5.2475,0;1.4345,-7.7475,0;

Duplicates DB16070_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16070_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16070_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16070_p0.sdf

Formula	C₃₀H₄₂N₄O₈
MW	586.68
InChIKey	GHYOCDFICYLMRF-WBGHFXQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.74
logP	1.5041
PSA	158.83
MR	156.224
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.00188
PM7_Total_Energy_ev	-7357.9163
PM7_Electronic_Energy_ev	-80798.30348
PM7_Dipole_Debye	5.94045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	0.175
PM7_COSMO_Area_square_ang	525.33
PM7_COSMO_Volue_cubic_ang	731.3
PM7_Electron_Affinity_ev	-0.175
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	9.043
PM7_Global_Hardness_ev	4.5215
PM7_Global_Softness_ev	0.22116554240849276
PM7_Chemical_Potential_ev	-4.3465
PM7_Electronigativity_ev	4.3465
PM7_Back_Donation_Energy_ev	-1.130375
PM7_Electrophilicity_ev	2.08913659736813
OPENEYE_Name	(2~{S},3~{R})-~{N}-[(1~{S})-1-(cyclopenten-1-ylmethyl)-2-[(2~{R})-2-methyloxiran-2-yl]-2-oxo-ethyl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2~{S})-2-[(2-morpholinoacetyl)amino]propanoyl]amino]propanamide
SMILES	c1cc(ccc1C(C(C(=O)NC(C(=O)C2(CO2)C)CC3=CCCC3)NC(=O)C(C)NC(=O)CN4CCOCC4)O)OC
Canonical_SMILES	COc1ccc(cc1)[C@H]([C@@H](C(=O)N[C@H](C(=O)[C@@]1(C)CO1)CC1=CCCC1)NC(=O)[C@@H](NC(=O)CN1CCOCC1)C)O
InChI	1/C30H42N4O8/c1-19(31-24(35)17-34-12-14-41-15-13-34)28(38)33-25(26(36)21-8-10-22(40-3)11-9-21)29(39)32-23(16-20-6-4-5-7-20)27(37)30(2)18-42-30/h6,8-11,19,23,25-26,36H,4-5,7,12-18H2,1-3H3,(H,31,35)(H,32,39)(H,33,38)/f/h31-33H
InChI_3D	1S/C30H42N4O8/c1-19(31-24(35)17-34-12-14-41-15-13-34)28(38)33-25(26(36)21-8-10-22(40-3)11-9-21)29(39)32-23(16-20-6-4-5-7-20)27(37)30(2)18-42-30/h6,8-11,19,23,25-26,36H,4-5,7,12-18H2,1-3H3,(H,31,35)(H,32,39)(H,33,38)/t19-,23-,25-,26+,30+/m0/s1
AuxInfo	1/1/N:23,22,24,13,15,7,14,1,2,3,4,16,17,18,19,25,26,20,30,8,5,6,28,10,29,27,9,12,11,21,33,32,34,31,36,41,35,38,37,42,39,40/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;;;s7;s8;s13s14;;;s16;s17;;s9s20;s21;;;s8;s10;s5;s9s25;s11s27;s12s23;s16s17s26;s11s28;s10s30;s12s29;d9;d10;d11;d12;s18s19;s20s21;s27;s6s24;s1;s2;s3;s4;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s32;s33;s34;s41;/rC:3.365,-7.365,0;3.365,-5.63,0;4.3702,-7.365,0;4.3702,-5.63,0;2.8675,-6.4975,0;4.8779,-6.4975,0;-4.2222,-6.5542,0;-3.6325,-7.3635,0;-1.6325,-8.3635,0;.8675,-2.4975,0;-.1325,-6.4975,0;.0015,-4.9975,0;-5.1751,-6.8628,0;-4.2214,-8.1718,0;-5.1741,-7.8672,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8677,-9.4129,0;-.117,-9.2385,0;-.7161,-10.8828,0;1.0015,-3.9975,0;6.3779,-7.3635,0;-2.6325,-7.3635,0;.8675,-1.4975,0;1.8675,-6.4975,0;-1.6325,-7.3635,0;.8675,-6.4975,0;.0015,-3.9975,0;.8675,-.4975,0;-.6325,-7.3635,0;.0015,-2.9975,0;.8675,-5.4975,0;-2.4985,-8.8635,0;1.7335,-2.9975,0;-.6325,-5.6315,0;-.8645,-5.4975,0;.8675,1.5129,0;.5268,-8.4708,0;1.8675,-7.4975,0;5.8779,-6.4975,0;3.1144,-7.7976,0;3.1144,-5.1973,0;4.6189,-7.7987,0;4.6189,-5.1962,0;-4.0678,-6.0786,0;-5.6723,-6.9152,0;-5.2789,-6.3737,0;-3.7882,-8.4215,0;-4.4235,-8.6291,0;-5.2764,-8.3567,0;-5.6715,-7.8161,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.8672,-9.9129,0;1.3603,-9.3268,0;-1.1859,-10.7116,0;-.2463,-11.054,0;-.8873,-11.3526,0;1.0015,-3.4975,0;1.0015,-4.4975,0;1.5015,-3.9975,0;5.9449,-7.6135,0;6.8109,-7.1135,0;6.6279,-7.7965,0;-2.6325,-6.8635,0;-2.6325,-7.8635,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.8675,-5.9975,0;-1.6325,-6.8635,0;.8675,-6.9975,0;-.4985,-3.9975,0;-.3825,-7.7965,0;-.4315,-2.7475,0;1.3005,-5.2475,0;1.4345,-7.7475,0;
Duplicates	DB16070_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16070_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16070_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16070_p0.sdf