CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185866_p7 (2527677)

Formula C₃₀H₃₉N₂O₅

MW 507.65

InChIKey NWHRMDIXMQBLHY-LKVSHHSGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.98

logP 5.1684

PSA 93.63

MR 147.213

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.608

PM7_Total_Energy_ev -6052.77072

PM7_Electronic_Energy_ev -62383.28941

PM7_Dipole_Debye 20.07905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.91

PM7_LUMO_Energy_ev -2.955

PM7_COSMO_Area_square_ang 499.8

PM7_COSMO_Volue_cubic_ang 657.79

PM7_Electron_Affinity_ev 2.955

PM7_Ionization_Energy_ev 10.91

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -6.9325

PM7_Electronigativity_ev 6.9325

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 6.041427561282212

OPENEYE_Name [2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methyl-[7-(hydroxyamino)-7-oxo-heptyl]ammonium

SMILES c1ccc(cc1)c2cccc(c2C)COc3cc(c(c(c3)OC)C[NH2+]CCCCCCC(=O)NO)OC

Canonical_SMILES ONC(=O)CCCCCC[NH2+]Cc1c(OC)cc(cc1OC)OCc1cccc(c1C)c1ccccc1

InChI 1/C30H38N2O5/c1-22-24(14-11-15-26(22)23-12-7-6-8-13-23)21-37-25-18-28(35-2)27(29(19-25)36-3)20-31-17-10-5-4-9-16-30(33)32-34/h6-8,11-15,18-19,31,34H,4-5,9-10,16-17,20-21H2,1-3H3,(H,32,33)/p+1/fC30H39N2O5/h31-32H/q+1

InChI_3D 1S/C30H38N2O5/c1-22-24(14-11-15-26(22)23-12-7-6-8-13-23)21-37-25-18-28(35-2)27(29(19-25)36-3)20-31-17-10-5-4-9-16-30(33)32-34/h6-8,11-15,18-19,31,34H,4-5,9-10,16-17,20-21H2,1-3H3,(H,32,33)/p+1

AuxInfo 1/1/N:20,21,22,27,28,1,2,3,26,29,4,5,6,8,7,25,30,9,10,23,24,14,11,13,16,12,15,17,18,19,32,31,33,34,35,36,37/E:(2,3)(7,8)(12,13)(18,19)(28,29)(35,36)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7s11;d8;d12s13;;d9s10;s9d15;d10s15;;s14;;;s15;s13;s19;s25;s26;s27;s28;s29;s19;s23s30;d19;s31;s17s21;s18s22;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;-.0089,5.7655,0;3.4655,4.7808,0;4.3264,6.2873,0;0,2.0104,0;0,3.7604,0;.8631,5.2655,0;.872,4.2604,0;5.2006,4.7886,0;3.4581,5.7808,0;4.3323,4.2822,0;5.2021,5.7938,0;13.6517,-.0737,0;1.7395,3.763,0;5.2028,2.7848,0;6.0614,7.2976,0;6.7175,3.9159,0;1.7261,5.7706,0;12.7849,.425,0;11.9181,.9237,0;11.0513,1.4224,0;10.1846,1.9211,0;9.3178,2.4198,0;8.451,2.9185,0;14.5169,.4276,0;7.5842,3.4172,0;13.6532,-1.0737,0;15.3837,-.0711,0;4.3353,3.2822,0;6.0659,6.2976,0;2.5892,6.2757,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;-.0111,6.2655,0;3.0336,4.5289,0;4.3227,6.7873,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;5.4515,3.2185,0;4.9541,2.351,0;5.6366,2.5361,0;5.5614,7.2954,0;6.5614,7.2998,0;6.0592,7.7976,0;6.9668,4.3493,0;6.4681,3.4825,0;1.4736,6.2021,0;1.9787,5.3391,0;12.5355,-.0084,0;13.0342,.8584,0;11.6688,.4903,0;12.1675,1.3571,0;10.802,.989,0;11.3007,1.8558,0;9.9352,1.4877,0;10.4339,2.3545,0;9.0684,1.9864,0;9.5671,2.8532,0;8.2017,2.4851,0;8.7004,3.3519,0;14.5162,.9276,0;7.8336,3.8506,0;15.8163,.1795,0;7.3349,2.9838,0;

Duplicates CHEMBL5185866_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185866_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185866_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185866_p7.sdf

Formula	C₃₀H₃₉N₂O₅
MW	507.65
InChIKey	NWHRMDIXMQBLHY-LKVSHHSGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.98
logP	5.1684
PSA	93.63
MR	147.213
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.608
PM7_Total_Energy_ev	-6052.77072
PM7_Electronic_Energy_ev	-62383.28941
PM7_Dipole_Debye	20.07905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.91
PM7_LUMO_Energy_ev	-2.955
PM7_COSMO_Area_square_ang	499.8
PM7_COSMO_Volue_cubic_ang	657.79
PM7_Electron_Affinity_ev	2.955
PM7_Ionization_Energy_ev	10.91
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-6.9325
PM7_Electronigativity_ev	6.9325
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	6.041427561282212
OPENEYE_Name	[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methyl-[7-(hydroxyamino)-7-oxo-heptyl]ammonium
SMILES	c1ccc(cc1)c2cccc(c2C)COc3cc(c(c(c3)OC)C[NH2+]CCCCCCC(=O)NO)OC
Canonical_SMILES	ONC(=O)CCCCCC[NH2+]Cc1c(OC)cc(cc1OC)OCc1cccc(c1C)c1ccccc1
InChI	1/C30H38N2O5/c1-22-24(14-11-15-26(22)23-12-7-6-8-13-23)21-37-25-18-28(35-2)27(29(19-25)36-3)20-31-17-10-5-4-9-16-30(33)32-34/h6-8,11-15,18-19,31,34H,4-5,9-10,16-17,20-21H2,1-3H3,(H,32,33)/p+1/fC30H39N2O5/h31-32H/q+1
InChI_3D	1S/C30H38N2O5/c1-22-24(14-11-15-26(22)23-12-7-6-8-13-23)21-37-25-18-28(35-2)27(29(19-25)36-3)20-31-17-10-5-4-9-16-30(33)32-34/h6-8,11-15,18-19,31,34H,4-5,9-10,16-17,20-21H2,1-3H3,(H,32,33)/p+1
AuxInfo	1/1/N:20,21,22,27,28,1,2,3,26,29,4,5,6,8,7,25,30,9,10,23,24,14,11,13,16,12,15,17,18,19,32,31,33,34,35,36,37/E:(2,3)(7,8)(12,13)(18,19)(28,29)(35,36)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7s11;d8;d12s13;;d9s10;s9d15;d10s15;;s14;;;s15;s13;s19;s25;s26;s27;s28;s29;s19;s23s30;d19;s31;s17s21;s18s22;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s34;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;-.0089,5.7655,0;3.4655,4.7808,0;4.3264,6.2873,0;0,2.0104,0;0,3.7604,0;.8631,5.2655,0;.872,4.2604,0;5.2006,4.7886,0;3.4581,5.7808,0;4.3323,4.2822,0;5.2021,5.7938,0;13.6517,-.0737,0;1.7395,3.763,0;5.2028,2.7848,0;6.0614,7.2976,0;6.7175,3.9159,0;1.7261,5.7706,0;12.7849,.425,0;11.9181,.9237,0;11.0513,1.4224,0;10.1846,1.9211,0;9.3178,2.4198,0;8.451,2.9185,0;14.5169,.4276,0;7.5842,3.4172,0;13.6532,-1.0737,0;15.3837,-.0711,0;4.3353,3.2822,0;6.0659,6.2976,0;2.5892,6.2757,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;-.0111,6.2655,0;3.0336,4.5289,0;4.3227,6.7873,0;1.4907,3.3292,0;1.9882,4.1967,0;2.1732,3.5142,0;5.4515,3.2185,0;4.9541,2.351,0;5.6366,2.5361,0;5.5614,7.2954,0;6.5614,7.2998,0;6.0592,7.7976,0;6.9668,4.3493,0;6.4681,3.4825,0;1.4736,6.2021,0;1.9787,5.3391,0;12.5355,-.0084,0;13.0342,.8584,0;11.6688,.4903,0;12.1675,1.3571,0;10.802,.989,0;11.3007,1.8558,0;9.9352,1.4877,0;10.4339,2.3545,0;9.0684,1.9864,0;9.5671,2.8532,0;8.2017,2.4851,0;8.7004,3.3519,0;14.5162,.9276,0;7.8336,3.8506,0;15.8163,.1795,0;7.3349,2.9838,0;
Duplicates	CHEMBL5185866_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185866_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185866_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185866_p7.sdf