CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01630_p0 (1867)

Formula C₂₉H₄₂N₄O₆S

MW 574.73

InChIKey YJNCFXPJICILOK-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 84

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.66

logP 5.0071

PSA 136.66

MR 158.423

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.31116

PM7_Total_Energy_ev -6821.41263

PM7_Electronic_Energy_ev -67894.45278

PM7_Dipole_Debye 5.55353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 578.69

PM7_COSMO_Volue_cubic_ang 704.71

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 2.8443693139906565

OPENEYE_Name ~{N}-[4-[[(1~{R})-1-(hydroxycarbamoyl)-2-methyl-propyl]-(2-morpholinoethyl)sulfamoyl]phenyl]-4-pentyl-benzamide

SMILES c1cc(ccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)C(C(=O)NO)C(C)C)CCCCC

Canonical_SMILES CCCCCc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)NO)C(C)C)CCN1CCOCC1

InChI 1/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/f/h30-31H

InChI_3D 1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1

AuxInfo 1/1/N:19,20,21,23,25,24,22,3,4,1,2,5,6,7,8,26,27,15,16,17,18,29,10,9,11,12,28,13,14,31,32,30,33,34,35,39,36,37,38,40/E:(2,3)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)(37,38)/F:m/E:m/CRV:40.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;;;s15;s16;;;;s10;s19;s22;s23s24;;s26;s14;s20s21s28;s15s16s26;s11s13;s14;s27s28;d13;d14;;;s17s18;s32;s12s33d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;s32;s39;/rC:6.7193,-8.8777,0;7.5868,-7.3752,0;7.5898,-9.3803,0;8.4573,-7.8778,0;4.993,-4.8777,0;4.1255,-6.3802,0;4.1225,-4.3751,0;3.255,-5.8776,0;6.7222,-7.8777,0;8.4632,-8.8829,0;4.9901,-5.8777,0;3.2491,-4.8725,0;5.8562,-7.3777,0;-.4985,-3.1315,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;12.7934,-11.3829,0;-.3645,-5.3635,0;1.0015,-5.7296,0;9.3293,-9.3829,0;11.9273,-10.8829,0;10.1953,-9.8829,0;11.0613,-10.3829,0;.8675,-1.4975,0;.8675,-2.4975,0;.0015,-3.9975,0;.5015,-4.8635,0;.8675,-.4975,0;5.8562,-6.3777,0;-1.4985,-3.1315,0;.8675,-3.4975,0;4.9901,-7.8777,0;.0015,-2.2655,0;2.2335,-3.1315,0;1.2335,-4.8635,0;.8675,1.5129,0;-1.9985,-2.2655,0;1.7335,-3.9975,0;6.2859,-9.1271,0;7.5861,-6.8752,0;7.5883,-9.8803,0;8.8896,-7.6265,0;5.4264,-4.6283,0;4.1263,-6.8802,0;4.124,-3.8751,0;2.8227,-6.1289,0;-.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;12.5434,-11.8159,0;13.0434,-10.9499,0;13.2264,-11.6329,0;-.6145,-4.9305,0;-.1145,-5.7965,0;-.7976,-5.6135,0;.5685,-5.9796,0;1.4345,-5.4796,0;1.2515,-6.1626,0;9.0793,-9.8159,0;9.5793,-8.9499,0;12.1773,-10.4499,0;11.6773,-11.3159,0;9.9453,-10.3159,0;10.4453,-9.4499,0;11.3113,-9.9499,0;10.8113,-10.8159,0;.3675,-1.4975,0;1.3675,-1.4975,0;.3675,-2.4975,0;1.3675,-2.4975,0;-.4315,-4.2475,0;.9345,-4.6135,0;6.2892,-6.1277,0;-1.7485,-3.5645,0;-2.4985,-2.2655,0;

Duplicates DB01630_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01630_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01630_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01630_p0.sdf

Formula	C₂₉H₄₂N₄O₆S
MW	574.73
InChIKey	YJNCFXPJICILOK-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	84
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.66
logP	5.0071
PSA	136.66
MR	158.423
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.31116
PM7_Total_Energy_ev	-6821.41263
PM7_Electronic_Energy_ev	-67894.45278
PM7_Dipole_Debye	5.55353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	578.69
PM7_COSMO_Volue_cubic_ang	704.71
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	2.8443693139906565
OPENEYE_Name	~{N}-[4-[[(1~{R})-1-(hydroxycarbamoyl)-2-methyl-propyl]-(2-morpholinoethyl)sulfamoyl]phenyl]-4-pentyl-benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)C(C(=O)NO)C(C)C)CCCCC
Canonical_SMILES	CCCCCc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)NO)C(C)C)CCN1CCOCC1
InChI	1/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/f/h30-31H
InChI_3D	1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1
AuxInfo	1/1/N:19,20,21,23,25,24,22,3,4,1,2,5,6,7,8,26,27,15,16,17,18,29,10,9,11,12,28,13,14,31,32,30,33,34,35,39,36,37,38,40/E:(2,3)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)(37,38)/F:m/E:m/CRV:40.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;;;s15;s16;;;;s10;s19;s22;s23s24;;s26;s14;s20s21s28;s15s16s26;s11s13;s14;s27s28;d13;d14;;;s17s18;s32;s12s33d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;s32;s39;/rC:6.7193,-8.8777,0;7.5868,-7.3752,0;7.5898,-9.3803,0;8.4573,-7.8778,0;4.993,-4.8777,0;4.1255,-6.3802,0;4.1225,-4.3751,0;3.255,-5.8776,0;6.7222,-7.8777,0;8.4632,-8.8829,0;4.9901,-5.8777,0;3.2491,-4.8725,0;5.8562,-7.3777,0;-.4985,-3.1315,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;12.7934,-11.3829,0;-.3645,-5.3635,0;1.0015,-5.7296,0;9.3293,-9.3829,0;11.9273,-10.8829,0;10.1953,-9.8829,0;11.0613,-10.3829,0;.8675,-1.4975,0;.8675,-2.4975,0;.0015,-3.9975,0;.5015,-4.8635,0;.8675,-.4975,0;5.8562,-6.3777,0;-1.4985,-3.1315,0;.8675,-3.4975,0;4.9901,-7.8777,0;.0015,-2.2655,0;2.2335,-3.1315,0;1.2335,-4.8635,0;.8675,1.5129,0;-1.9985,-2.2655,0;1.7335,-3.9975,0;6.2859,-9.1271,0;7.5861,-6.8752,0;7.5883,-9.8803,0;8.8896,-7.6265,0;5.4264,-4.6283,0;4.1263,-6.8802,0;4.124,-3.8751,0;2.8227,-6.1289,0;-.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;12.5434,-11.8159,0;13.0434,-10.9499,0;13.2264,-11.6329,0;-.6145,-4.9305,0;-.1145,-5.7965,0;-.7976,-5.6135,0;.5685,-5.9796,0;1.4345,-5.4796,0;1.2515,-6.1626,0;9.0793,-9.8159,0;9.5793,-8.9499,0;12.1773,-10.4499,0;11.6773,-11.3159,0;9.9453,-10.3159,0;10.4453,-9.4499,0;11.3113,-9.9499,0;10.8113,-10.8159,0;.3675,-1.4975,0;1.3675,-1.4975,0;.3675,-2.4975,0;1.3675,-2.4975,0;-.4315,-4.2475,0;.9345,-4.6135,0;6.2892,-6.1277,0;-1.7485,-3.5645,0;-2.4985,-2.2655,0;
Duplicates	DB01630_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01630_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01630_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01630_p0.sdf