CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01630_p7 (1868)

Formula C₂₉H₄₃N₄O₆S

MW 575.74

InChIKey YJNCFXPJICILOK-FFWKCZFWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.66

logP 5.2213

PSA 137.86

MR 159.386

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.35878

PM7_Total_Energy_ev -6828.76234

PM7_Electronic_Energy_ev -68536.02553

PM7_Dipole_Debye 22.72079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.263

PM7_LUMO_Energy_ev -3.778

PM7_COSMO_Area_square_ang 574.36

PM7_COSMO_Volue_cubic_ang 707.79

PM7_Electron_Affinity_ev 3.778

PM7_Ionization_Energy_ev 11.263

PM7_Energy_Gap_ev 7.485

PM7_Global_Hardness_ev 3.7425

PM7_Global_Softness_ev 0.26720106880427524

PM7_Chemical_Potential_ev -7.5205

PM7_Electronigativity_ev 7.5205

PM7_Back_Donation_Energy_ev -0.935625

PM7_Electrophilicity_ev 7.55616837007348

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

SMILES c1cc(ccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N(CC[NH+]3CCOCC3)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)CC[NH+]1CCOCC1

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)/p+1/fC29H43N4O6S/h30-32H/q+1

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)/p+1/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:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:2.5004,-10.5499,0;.8706,-9.9549,0;2.1557,-11.4942,0;.5259,-10.8992,0;1.2556,-6.3749,0;2.8854,-6.9699,0;1.6003,-5.4306,0;3.2301,-6.0256,0;1.8561,-9.7851,0;1.1667,-11.6736,0;1.8999,-7.1397,0;2.5893,-5.2512,0;2.199,-8.8457,0;4.4328,-4.1848,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.548,-16.3704,0;5.0724,-2.0421,0;3.9148,-1.2299,0;.8237,-12.613,0;-.2051,-15.431,0;.4808,-13.5523,0;.1379,-14.4917,0;1.9911,-1.8392,0;2.6331,-2.6058,0;4.2601,-3.1998,0;4.0875,-2.2148,0;.8675,-.4975,0;1.557,-8.0791,0;5.3722,-4.5277,0;3.2752,-3.3725,0;3.184,-8.673,0;3.6662,-4.8268,0;1.9929,-3.9689,0;3.8716,-4.6548,0;.8675,1.5129,0;5.5449,-5.5127,0;2.9322,-4.3119,0;2.9927,-10.4629,0;.5501,-9.5711,0;2.4778,-11.8766,0;.0331,-10.9841,0;.7632,-6.462,0;3.2059,-7.3537,0;1.2782,-5.0483,0;3.7228,-5.9407,0;-.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;-.0783,-16.5419,0;-1.0177,-16.1989,0;-.7194,-16.8401,0;5.1588,-2.5346,0;5.5649,-1.9558,0;4.9861,-1.5496,0;3.4223,-1.3162,0;4.4072,-1.1435,0;3.8284,-.7374,0;1.2934,-12.7844,0;.354,-12.4415,0;-.6747,-15.2596,0;.2646,-15.6025,0;.9505,-13.7238,0;.0111,-13.3809,0;-.3318,-14.3202,0;.6076,-14.6631,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;4.7526,-3.1135,0;3.595,-2.3012,0;1.0645,-8.1654,0;5.7555,-4.2067,0;6.0146,-5.6841,0;.5465,-.8808,0;

Duplicates DB01630_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01630_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01630_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01630_p7.sdf

Formula	C₂₉H₄₃N₄O₆S
MW	575.74
InChIKey	YJNCFXPJICILOK-FFWKCZFWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.66
logP	5.2213
PSA	137.86
MR	159.386
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.35878
PM7_Total_Energy_ev	-6828.76234
PM7_Electronic_Energy_ev	-68536.02553
PM7_Dipole_Debye	22.72079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.263
PM7_LUMO_Energy_ev	-3.778
PM7_COSMO_Area_square_ang	574.36
PM7_COSMO_Volue_cubic_ang	707.79
PM7_Electron_Affinity_ev	3.778
PM7_Ionization_Energy_ev	11.263
PM7_Energy_Gap_ev	7.485
PM7_Global_Hardness_ev	3.7425
PM7_Global_Softness_ev	0.26720106880427524
PM7_Chemical_Potential_ev	-7.5205
PM7_Electronigativity_ev	7.5205
PM7_Back_Donation_Energy_ev	-0.935625
PM7_Electrophilicity_ev	7.55616837007348
OPENEYE_Name	~{N}-[4-[[(1~{R})-1-(hydroxycarbamoyl)-2-methyl-propyl]-(2-morpholin-4-ium-4-ylethyl)sulfamoyl]phenyl]-4-pentyl-benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N(CC[NH+]3CCOCC3)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)CC[NH+]1CCOCC1
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)/p+1/fC29H43N4O6S/h30-32H/q+1
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)/p+1/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:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:2.5004,-10.5499,0;.8706,-9.9549,0;2.1557,-11.4942,0;.5259,-10.8992,0;1.2556,-6.3749,0;2.8854,-6.9699,0;1.6003,-5.4306,0;3.2301,-6.0256,0;1.8561,-9.7851,0;1.1667,-11.6736,0;1.8999,-7.1397,0;2.5893,-5.2512,0;2.199,-8.8457,0;4.4328,-4.1848,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.548,-16.3704,0;5.0724,-2.0421,0;3.9148,-1.2299,0;.8237,-12.613,0;-.2051,-15.431,0;.4808,-13.5523,0;.1379,-14.4917,0;1.9911,-1.8392,0;2.6331,-2.6058,0;4.2601,-3.1998,0;4.0875,-2.2148,0;.8675,-.4975,0;1.557,-8.0791,0;5.3722,-4.5277,0;3.2752,-3.3725,0;3.184,-8.673,0;3.6662,-4.8268,0;1.9929,-3.9689,0;3.8716,-4.6548,0;.8675,1.5129,0;5.5449,-5.5127,0;2.9322,-4.3119,0;2.9927,-10.4629,0;.5501,-9.5711,0;2.4778,-11.8766,0;.0331,-10.9841,0;.7632,-6.462,0;3.2059,-7.3537,0;1.2782,-5.0483,0;3.7228,-5.9407,0;-.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;-.0783,-16.5419,0;-1.0177,-16.1989,0;-.7194,-16.8401,0;5.1588,-2.5346,0;5.5649,-1.9558,0;4.9861,-1.5496,0;3.4223,-1.3162,0;4.4072,-1.1435,0;3.8284,-.7374,0;1.2934,-12.7844,0;.354,-12.4415,0;-.6747,-15.2596,0;.2646,-15.6025,0;.9505,-13.7238,0;.0111,-13.3809,0;-.3318,-14.3202,0;.6076,-14.6631,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;4.7526,-3.1135,0;3.595,-2.3012,0;1.0645,-8.1654,0;5.7555,-4.2067,0;6.0146,-5.6841,0;.5465,-.8808,0;
Duplicates	DB01630_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01630_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01630_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01630_p7.sdf