CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12289_p7 (10042)

Formula C₂₇H₃₁N₄O₄

MW 475.57

InChIKey IJNIQYINMSGIPS-MHJHOUHHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 4.4104

PSA 95.34

MR 145.415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.51273

PM7_Total_Energy_ev -5653.21949

PM7_Electronic_Energy_ev -52122.2618

PM7_Dipole_Debye 36.89083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.252

PM7_LUMO_Energy_ev -4.077

PM7_COSMO_Area_square_ang 489.22

PM7_COSMO_Volue_cubic_ang 580.7

PM7_Electron_Affinity_ev 4.077

PM7_Ionization_Energy_ev 10.252

PM7_Energy_Gap_ev 6.175

PM7_Global_Hardness_ev 3.0875

PM7_Global_Softness_ev 0.32388663967611336

PM7_Chemical_Potential_ev -7.1645

PM7_Electronigativity_ev 7.1645

PM7_Back_Donation_Energy_ev -0.771875

PM7_Electrophilicity_ev 8.31256036437247

OPENEYE_Name ~{N}-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[(4~{S})-4-methyl-1,4-diazepan-4-ium-1-yl]benzamide

SMILES c1cc(c(c(c1)O)NC(=O)c2ccc(cc2)N3CCC[NH+](CC3)C)NC(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)C(=O)Nc1cccc(c1NC(=O)c1ccc(cc1)N1CCC[N@@H+](CC1)C)O

InChI 1/C27H30N4O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34)/p+1/fC27H31N4O4/h28-30H/q+1

InChI_3D 1S/C27H30N4O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34)/p+1

AuxInfo 1/1/N:26,27,1,21,8,9,2,3,4,5,6,7,10,11,23,22,25,24,12,13,14,17,15,18,16,20,19,30,31,29,28,34,33,32,35/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d1;s1;d4;s5;s2d3;s4d5;s6d7;s8;d15;s10d11;d9s16;s12;s13;;s21;s21;;s24;;;s14s22s24;s23s25s26;s15s20;s16s19;d19;d20;s18;s17s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;s34;s29;/rC:5.6969,-7.1643,0;1.9468,-3.4226,0;3.5081,-2.6659,0;7.4943,-2.9492,0;8.9318,-3.9207,0;1.5084,-2.5181,0;3.0697,-1.7613,0;6.2532,-6.3333,0;4.6941,-7.0947,0;8.0572,-2.1164,0;9.4946,-3.0879,0;2.9445,-3.4919,0;7.9344,-3.8471,0;2.0676,-1.6829,0;5.817,-5.4335,0;4.8142,-5.3639,0;9.0602,-2.1815,0;4.2477,-6.1941,0;3.3806,-4.3918,0;7.3745,-4.6756,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;2.2017,2.7903,0;9.1827,-.4538,0;1.6314,-.783,0;1.1181,1.4161,0;6.377,-4.6049,0;4.378,-4.464,0;2.8194,-5.2195,0;7.812,-5.5748,0;3.2501,-6.1249,0;9.6202,-1.353,0;5.9169,-7.6133,0;1.6668,-3.8369,0;4.0067,-2.7027,0;6.9955,-2.9145,0;9.1499,-4.3706,0;1.0096,-2.4835,0;3.3515,-1.3483,0;6.752,-6.368,0;4.4159,-7.5102,0;7.8371,-1.6674,0;9.9933,-3.1247,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;2.5943,2.4807,0;1.8091,3.0999,0;2.5113,3.1829,0;8.7331,-.6725,0;9.6323,-.235,0;8.9639,-.0042,0;6.1582,-4.1553,0;4.6586,-4.0502,0;2.9707,-6.5395,0;.8051,1.806,0;

Duplicates DB12289_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12289_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12289_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12289_p7.sdf

Formula	C₂₇H₃₁N₄O₄
MW	475.57
InChIKey	IJNIQYINMSGIPS-MHJHOUHHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	4.4104
PSA	95.34
MR	145.415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.51273
PM7_Total_Energy_ev	-5653.21949
PM7_Electronic_Energy_ev	-52122.2618
PM7_Dipole_Debye	36.89083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.252
PM7_LUMO_Energy_ev	-4.077
PM7_COSMO_Area_square_ang	489.22
PM7_COSMO_Volue_cubic_ang	580.7
PM7_Electron_Affinity_ev	4.077
PM7_Ionization_Energy_ev	10.252
PM7_Energy_Gap_ev	6.175
PM7_Global_Hardness_ev	3.0875
PM7_Global_Softness_ev	0.32388663967611336
PM7_Chemical_Potential_ev	-7.1645
PM7_Electronigativity_ev	7.1645
PM7_Back_Donation_Energy_ev	-0.771875
PM7_Electrophilicity_ev	8.31256036437247
OPENEYE_Name	~{N}-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[(4~{S})-4-methyl-1,4-diazepan-4-ium-1-yl]benzamide
SMILES	c1cc(c(c(c1)O)NC(=O)c2ccc(cc2)N3CCC[NH+](CC3)C)NC(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)Nc1cccc(c1NC(=O)c1ccc(cc1)N1CCC[N@@H+](CC1)C)O
InChI	1/C27H30N4O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34)/p+1/fC27H31N4O4/h28-30H/q+1
InChI_3D	1S/C27H30N4O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34)/p+1
AuxInfo	1/1/N:26,27,1,21,8,9,2,3,4,5,6,7,10,11,23,22,25,24,12,13,14,17,15,18,16,20,19,30,31,29,28,34,33,32,35/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d1;s1;d4;s5;s2d3;s4d5;s6d7;s8;d15;s10d11;d9s16;s12;s13;;s21;s21;;s24;;;s14s22s24;s23s25s26;s15s20;s16s19;d19;d20;s18;s17s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;s34;s29;/rC:5.6969,-7.1643,0;1.9468,-3.4226,0;3.5081,-2.6659,0;7.4943,-2.9492,0;8.9318,-3.9207,0;1.5084,-2.5181,0;3.0697,-1.7613,0;6.2532,-6.3333,0;4.6941,-7.0947,0;8.0572,-2.1164,0;9.4946,-3.0879,0;2.9445,-3.4919,0;7.9344,-3.8471,0;2.0676,-1.6829,0;5.817,-5.4335,0;4.8142,-5.3639,0;9.0602,-2.1815,0;4.2477,-6.1941,0;3.3806,-4.3918,0;7.3745,-4.6756,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;2.2017,2.7903,0;9.1827,-.4538,0;1.6314,-.783,0;1.1181,1.4161,0;6.377,-4.6049,0;4.378,-4.464,0;2.8194,-5.2195,0;7.812,-5.5748,0;3.2501,-6.1249,0;9.6202,-1.353,0;5.9169,-7.6133,0;1.6668,-3.8369,0;4.0067,-2.7027,0;6.9955,-2.9145,0;9.1499,-4.3706,0;1.0096,-2.4835,0;3.3515,-1.3483,0;6.752,-6.368,0;4.4159,-7.5102,0;7.8371,-1.6674,0;9.9933,-3.1247,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;2.5943,2.4807,0;1.8091,3.0999,0;2.5113,3.1829,0;8.7331,-.6725,0;9.6323,-.235,0;8.9639,-.0042,0;6.1582,-4.1553,0;4.6586,-4.0502,0;2.9707,-6.5395,0;.8051,1.806,0;
Duplicates	DB12289_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12289_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12289_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12289_p7.sdf