CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03837 (4131)

Formula C₂₈H₃₇N₃O₅S

MW 527.68

InChIKey YUMYYTORLYHUFW-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.06

logP 5.3486

PSA 113.19

MR 147.828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.1633

PM7_Total_Energy_ev -6150.57169

PM7_Electronic_Energy_ev -62019.80032

PM7_Dipole_Debye 7.7554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.446

PM7_LUMO_Energy_ev -0.156

PM7_COSMO_Area_square_ang 522.85

PM7_COSMO_Volue_cubic_ang 665.87

PM7_Electron_Affinity_ev 0.156

PM7_Ionization_Energy_ev 9.446

PM7_Energy_Gap_ev 9.29

PM7_Global_Hardness_ev 4.645

PM7_Global_Softness_ev 0.21528525296017223

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -1.16125

PM7_Electrophilicity_ev 2.4811195909580195

OPENEYE_Name ~{N}-[(1~{R})-1-[[(~{E},1~{R})-3-(benzenesulfonyl)-1-(2-phenylethyl)allyl]carbamoyl]-3-methyl-butyl]morpholine-4-carboxamide

SMILES c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)NC(=O)C(CC(C)C)NC(=O)N3CCOCC3

Canonical_SMILES CC(C[C@H](C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)NC(=O)N1CCOCC1)C

InChI 1/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/f/h29-30H

InChI_3D 1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26-/m1/s1

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,23,24,13,17,18,19,20,14,25,28,11,26,12,27,15,16,30,31,29,32,33,34,35,36,37/E:(1,2)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(34,35)/F:m/E:m/CRV:37.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;w13;;;;;s17;s18;;;s11;s23;;s13s24;s15s25;s21s22s25;s16s17s18;s15s26;s16s27;d15;d16;;;s19s20;s12s14d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s31;/rC:5.8779,-5.4975,0;.0015,-11.0079,0;5.3804,-6.365,0;5.3804,-4.63,0;-.866,-10.5104,0;.869,-10.5104,0;4.3752,-6.365,0;4.3752,-4.63,0;-.866,-9.5052,0;.869,-9.5052,0;3.8675,-5.4975,0;.0015,-8.9975,0;.8675,-6.4975,0;.0015,-6.9975,0;.0015,-3.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.9985,-1.9975,0;-1.9985,-3.9975,0;2.8675,-5.4975,0;1.8675,-5.4975,0;-.9985,-2.9975,0;.8675,-5.4975,0;.0015,-2.9975,0;-1.9985,-2.9975,0;.8675,-.4975,0;.8675,-4.4975,0;.0015,-1.9975,0;-.8645,-4.4975,0;1.7335,-1.9975,0;-.9985,-7.9975,0;1.0015,-7.9975,0;.8675,1.5129,0;.0015,-7.9975,0;6.3779,-5.4975,0;.0015,-11.5079,0;5.631,-6.7976,0;5.631,-4.1973,0;-1.2987,-10.761,0;1.3016,-10.761,0;4.1265,-6.7987,0;4.1265,-4.1962,0;-1.2998,-9.2565,0;1.3027,-9.2565,0;1.3005,-6.7475,0;-.4315,-6.7475,0;-.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;-1.4985,-1.9975,0;-2.4985,-1.9975,0;-1.9985,-1.4975,0;-2.4985,-3.9975,0;-1.4985,-3.9975,0;-1.9985,-4.4975,0;2.8675,-5.9975,0;2.8675,-4.9975,0;1.8675,-5.9975,0;1.8675,-4.9975,0;-.9985,-2.4975,0;-.9985,-3.4975,0;.3675,-5.4975,0;.5015,-2.9975,0;-2.4985,-2.9975,0;1.3005,-4.2475,0;-.4315,-1.7475,0;

Duplicates DB03837

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03837.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03837.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03837.sdf

Formula	C₂₈H₃₇N₃O₅S
MW	527.68
InChIKey	YUMYYTORLYHUFW-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.06
logP	5.3486
PSA	113.19
MR	147.828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.1633
PM7_Total_Energy_ev	-6150.57169
PM7_Electronic_Energy_ev	-62019.80032
PM7_Dipole_Debye	7.7554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.446
PM7_LUMO_Energy_ev	-0.156
PM7_COSMO_Area_square_ang	522.85
PM7_COSMO_Volue_cubic_ang	665.87
PM7_Electron_Affinity_ev	0.156
PM7_Ionization_Energy_ev	9.446
PM7_Energy_Gap_ev	9.29
PM7_Global_Hardness_ev	4.645
PM7_Global_Softness_ev	0.21528525296017223
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-1.16125
PM7_Electrophilicity_ev	2.4811195909580195
OPENEYE_Name	~{N}-[(1~{R})-1-[[(~{E},1~{R})-3-(benzenesulfonyl)-1-(2-phenylethyl)allyl]carbamoyl]-3-methyl-butyl]morpholine-4-carboxamide
SMILES	c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)NC(=O)C(CC(C)C)NC(=O)N3CCOCC3
Canonical_SMILES	CC(C[C@H](C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)NC(=O)N1CCOCC1)C
InChI	1/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/f/h29-30H
InChI_3D	1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26-/m1/s1
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,23,24,13,17,18,19,20,14,25,28,11,26,12,27,15,16,30,31,29,32,33,34,35,36,37/E:(1,2)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(34,35)/F:m/E:m/CRV:37.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;w13;;;;;s17;s18;;;s11;s23;;s13s24;s15s25;s21s22s25;s16s17s18;s15s26;s16s27;d15;d16;;;s19s20;s12s14d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s31;/rC:5.8779,-5.4975,0;.0015,-11.0079,0;5.3804,-6.365,0;5.3804,-4.63,0;-.866,-10.5104,0;.869,-10.5104,0;4.3752,-6.365,0;4.3752,-4.63,0;-.866,-9.5052,0;.869,-9.5052,0;3.8675,-5.4975,0;.0015,-8.9975,0;.8675,-6.4975,0;.0015,-6.9975,0;.0015,-3.9975,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.9985,-1.9975,0;-1.9985,-3.9975,0;2.8675,-5.4975,0;1.8675,-5.4975,0;-.9985,-2.9975,0;.8675,-5.4975,0;.0015,-2.9975,0;-1.9985,-2.9975,0;.8675,-.4975,0;.8675,-4.4975,0;.0015,-1.9975,0;-.8645,-4.4975,0;1.7335,-1.9975,0;-.9985,-7.9975,0;1.0015,-7.9975,0;.8675,1.5129,0;.0015,-7.9975,0;6.3779,-5.4975,0;.0015,-11.5079,0;5.631,-6.7976,0;5.631,-4.1973,0;-1.2987,-10.761,0;1.3016,-10.761,0;4.1265,-6.7987,0;4.1265,-4.1962,0;-1.2998,-9.2565,0;1.3027,-9.2565,0;1.3005,-6.7475,0;-.4315,-6.7475,0;-.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;-1.4985,-1.9975,0;-2.4985,-1.9975,0;-1.9985,-1.4975,0;-2.4985,-3.9975,0;-1.4985,-3.9975,0;-1.9985,-4.4975,0;2.8675,-5.9975,0;2.8675,-4.9975,0;1.8675,-5.9975,0;1.8675,-4.9975,0;-.9985,-2.4975,0;-.9985,-3.4975,0;.3675,-5.4975,0;.5015,-2.9975,0;-2.4985,-2.9975,0;1.3005,-4.2475,0;-.4315,-1.7475,0;
Duplicates	DB03837
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03837.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03837.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03837.sdf