CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09065_p0 (8710)

Formula C₄₀H₅₃N₇O₅S₂

MW 776.02

InChIKey ZCIGNRJZKPOIKD-YMPILRCCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 111

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.92

logP 7.1113

PSA 194.5

MR 216.865

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.88882

PM7_Total_Energy_ev -8762.00586

PM7_Electronic_Energy_ev -117278.11268

PM7_Dipole_Debye 7.13141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 631.92

PM7_COSMO_Volue_cubic_ang 991.1

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 7.694

PM7_Global_Hardness_ev 3.847

PM7_Global_Softness_ev 0.25994281258123214

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -0.96175

PM7_Electrophilicity_ev 2.9423659994801143

OPENEYE_Name thiazol-5-ylmethyl ~{N}-[(1~{R},4~{R})-1-benzyl-4-[[(2~{S})-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-4-morpholino-butanoyl]amino]-5-phenyl-pentyl]carbamate

SMILES c1ccc(cc1)CC(CCC(Cc2ccccc2)NC(=O)OCc3cncs3)NC(=O)C(CCN4CCOCC4)NC(=O)N(C)Cc5csc(n5)C(C)C

Canonical_SMILES O=C(N[C@@H](Cc1ccccc1)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(Cc1csc(n1)C(C)C)C)CCN1CCOCC1)OCc1cncs1

InChI 1/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/f/h42,44-45H

InChI_3D 1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1

AuxInfo 1/1/N:26,27,28,1,2,3,4,5,6,7,8,9,10,33,34,35,36,22,23,24,25,29,30,11,31,32,12,13,37,14,15,39,40,16,17,38,19,18,20,21,41,44,42,46,45,47,43,48,49,50,51,52,53,54/E:(1,2)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d12;d11;;;;;;;s22;s23;;;;s14;s15;s16;s17;;s33;;s35;s18s26s27;s19s35;s29s33;s30s34;s11d13;s16d18;s22s23s36;s19s39;s20s38;s21s40;s20s28s31;d19;d20;d21;s24s25;s21s32;s12s18;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s44;s45;s46;/rC:3.3675,-8.3739,0;6.3675,-.3531,0;4.235,-7.8764,0;2.5,-7.8764,0;5.5,-.8506,0;7.235,-.8506,0;4.235,-6.8712,0;2.5,-6.8712,0;5.5,-1.8558,0;7.235,-1.8558,0;9.8779,-7.454,0;-2.227,-5.2776,0;10.0498,-9.0667,0;3.3675,-6.3635,0;6.3675,-2.3635,0;-2.6325,-4.3635,0;8.9656,-7.8635,0;-3.8375,-5.4491,0;1.8675,-3.4975,0;-.6325,-2.6315,0;7.2335,-5.8635,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-5.1577,-4.9423,0;-4.3443,-6.7694,0;-2.1325,-1.7655,0;3.3675,-5.3635,0;6.3675,-3.3635,0;-2.1325,-3.4975,0;8.0996,-7.3635,0;4.3675,-4.3635,0;5.3675,-4.3635,0;.8675,-2.4975,0;.8675,-1.4975,0;-4.751,-5.8558,0;.8675,-3.4975,0;3.3675,-4.3635,0;6.3675,-4.3635,0;10.5483,-8.1979,0;-3.6283,-4.4695,0;.8675,-.4975,0;2.3675,-4.3635,0;-.1325,-3.4975,0;6.3675,-5.3635,0;-1.6325,-2.6315,0;2.3675,-2.6315,0;-.1325,-1.7655,0;8.0996,-5.3635,0;.8675,1.5129,0;7.2335,-6.8635,0;-2.9671,-5.9505,0;9.0671,-8.8586,0;3.3675,-8.8739,0;6.3675,.1469,0;4.6677,-8.1271,0;2.0674,-8.1271,0;5.0674,-.6,0;7.6676,-.6,0;4.6688,-6.6225,0;2.0663,-6.6225,0;5.0663,-2.1045,0;7.6688,-2.1045,0;9.981,-6.9647,0;-1.7377,-5.3808,0;10.2539,-9.5231,0;-.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;-4.701,-4.7389,0;-5.6145,-5.1456,0;-5.3611,-4.4855,0;-4.801,-6.9727,0;-3.8875,-6.566,0;-4.1409,-7.2261,0;-2.5655,-2.0155,0;-2.3825,-1.3324,0;-1.6995,-1.5155,0;3.8675,-5.3635,0;2.8675,-5.3635,0;5.8675,-3.3635,0;6.8675,-3.3635,0;-1.6995,-3.7475,0;-2.5655,-3.2475,0;8.3496,-6.9305,0;7.8496,-7.7965,0;4.3675,-3.8635,0;4.3675,-4.8635,0;5.3675,-4.8635,0;5.3675,-3.8635,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;-5.2078,-6.0592,0;.8675,-3.9975,0;3.3675,-3.8635,0;6.8675,-4.3635,0;2.1175,-4.7965,0;-.3825,-3.9305,0;5.9345,-5.6135,0;

Duplicates DB09065_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09065_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09065_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09065_p0.sdf

Formula	C₄₀H₅₃N₇O₅S₂
MW	776.02
InChIKey	ZCIGNRJZKPOIKD-YMPILRCCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	111
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.92
logP	7.1113
PSA	194.5
MR	216.865
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.88882
PM7_Total_Energy_ev	-8762.00586
PM7_Electronic_Energy_ev	-117278.11268
PM7_Dipole_Debye	7.13141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	631.92
PM7_COSMO_Volue_cubic_ang	991.1
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	7.694
PM7_Global_Hardness_ev	3.847
PM7_Global_Softness_ev	0.25994281258123214
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-0.96175
PM7_Electrophilicity_ev	2.9423659994801143
OPENEYE_Name	thiazol-5-ylmethyl ~{N}-[(1~{R},4~{R})-1-benzyl-4-[[(2~{S})-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-4-morpholino-butanoyl]amino]-5-phenyl-pentyl]carbamate
SMILES	c1ccc(cc1)CC(CCC(Cc2ccccc2)NC(=O)OCc3cncs3)NC(=O)C(CCN4CCOCC4)NC(=O)N(C)Cc5csc(n5)C(C)C
Canonical_SMILES	O=C(N[C@@H](Cc1ccccc1)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(Cc1csc(n1)C(C)C)C)CCN1CCOCC1)OCc1cncs1
InChI	1/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/f/h42,44-45H
InChI_3D	1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1
AuxInfo	1/1/N:26,27,28,1,2,3,4,5,6,7,8,9,10,33,34,35,36,22,23,24,25,29,30,11,31,32,12,13,37,14,15,39,40,16,17,38,19,18,20,21,41,44,42,46,45,47,43,48,49,50,51,52,53,54/E:(1,2)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d12;d11;;;;;;;s22;s23;;;;s14;s15;s16;s17;;s33;;s35;s18s26s27;s19s35;s29s33;s30s34;s11d13;s16d18;s22s23s36;s19s39;s20s38;s21s40;s20s28s31;d19;d20;d21;s24s25;s21s32;s12s18;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s44;s45;s46;/rC:3.3675,-8.3739,0;6.3675,-.3531,0;4.235,-7.8764,0;2.5,-7.8764,0;5.5,-.8506,0;7.235,-.8506,0;4.235,-6.8712,0;2.5,-6.8712,0;5.5,-1.8558,0;7.235,-1.8558,0;9.8779,-7.454,0;-2.227,-5.2776,0;10.0498,-9.0667,0;3.3675,-6.3635,0;6.3675,-2.3635,0;-2.6325,-4.3635,0;8.9656,-7.8635,0;-3.8375,-5.4491,0;1.8675,-3.4975,0;-.6325,-2.6315,0;7.2335,-5.8635,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-5.1577,-4.9423,0;-4.3443,-6.7694,0;-2.1325,-1.7655,0;3.3675,-5.3635,0;6.3675,-3.3635,0;-2.1325,-3.4975,0;8.0996,-7.3635,0;4.3675,-4.3635,0;5.3675,-4.3635,0;.8675,-2.4975,0;.8675,-1.4975,0;-4.751,-5.8558,0;.8675,-3.4975,0;3.3675,-4.3635,0;6.3675,-4.3635,0;10.5483,-8.1979,0;-3.6283,-4.4695,0;.8675,-.4975,0;2.3675,-4.3635,0;-.1325,-3.4975,0;6.3675,-5.3635,0;-1.6325,-2.6315,0;2.3675,-2.6315,0;-.1325,-1.7655,0;8.0996,-5.3635,0;.8675,1.5129,0;7.2335,-6.8635,0;-2.9671,-5.9505,0;9.0671,-8.8586,0;3.3675,-8.8739,0;6.3675,.1469,0;4.6677,-8.1271,0;2.0674,-8.1271,0;5.0674,-.6,0;7.6676,-.6,0;4.6688,-6.6225,0;2.0663,-6.6225,0;5.0663,-2.1045,0;7.6688,-2.1045,0;9.981,-6.9647,0;-1.7377,-5.3808,0;10.2539,-9.5231,0;-.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;-4.701,-4.7389,0;-5.6145,-5.1456,0;-5.3611,-4.4855,0;-4.801,-6.9727,0;-3.8875,-6.566,0;-4.1409,-7.2261,0;-2.5655,-2.0155,0;-2.3825,-1.3324,0;-1.6995,-1.5155,0;3.8675,-5.3635,0;2.8675,-5.3635,0;5.8675,-3.3635,0;6.8675,-3.3635,0;-1.6995,-3.7475,0;-2.5655,-3.2475,0;8.3496,-6.9305,0;7.8496,-7.7965,0;4.3675,-3.8635,0;4.3675,-4.8635,0;5.3675,-4.8635,0;5.3675,-3.8635,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;-5.2078,-6.0592,0;.8675,-3.9975,0;3.3675,-3.8635,0;6.8675,-4.3635,0;2.1175,-4.7965,0;-.3825,-3.9305,0;5.9345,-5.6135,0;
Duplicates	DB09065_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09065_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09065_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09065_p0.sdf