CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01940_p7 (2177)

Formula C₂₇H₂₇N₂O₆

MW 475.52

InChIKey SQLYTJZXRRDERK-FYAWCQTONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.9701

PSA 129.54

MR 133.76

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.5401

PM7_Total_Energy_ev -5818.33117

PM7_Electronic_Energy_ev -51611.13836

PM7_Dipole_Debye 24.49126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.953

PM7_LUMO_Energy_ev -3.717

PM7_COSMO_Area_square_ang 475.18

PM7_COSMO_Volue_cubic_ang 550.45

PM7_Electron_Affinity_ev 3.717

PM7_Ionization_Energy_ev 10.953

PM7_Energy_Gap_ev 7.236

PM7_Global_Hardness_ev 3.618

PM7_Global_Softness_ev 0.2763957987838585

PM7_Chemical_Potential_ev -7.335

PM7_Electronigativity_ev 7.335

PM7_Back_Donation_Energy_ev -0.9045

PM7_Electrophilicity_ev 7.4353544776119405

OPENEYE_Name [(3~{R},4~{R})-3-[(4-hydroxybenzoyl)amino]azepan-1-ium-4-yl] 4-(2-hydroxybenzoyl)benzoate

SMILES c1ccc(c(c1)C(=O)c2ccc(cc2)C(=O)OC3CCC[NH2+]CC3NC(=O)c4ccc(cc4)O)O

Canonical_SMILES Oc1ccc(cc1)C(=O)N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1ccc(cc1)C(=O)c1ccccc1O

InChI 1/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)/p+1/fC27H27N2O6/h28-29H/q+1

InChI_3D 1S/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)/p+1/t22-,24-/m1/s1

AuxInfo 1/1/N:1,2,22,3,10,23,4,5,6,7,8,9,11,12,24,25,13,14,15,17,16,26,18,27,19,20,21,28,29,33,34,30,31,32,35/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d8;s9;s4d5;s8d9;s6d7;d3;s11d12;d10s16;s13s16;s14;s15;;s22;s22;;s25;s23s26;s24s25;s20s26;d19;d20;d21;s17;s18;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s33;s34;s28;/rC:6.1906,-6.4467,0;7.084,-6.896,0;6.1273,-5.4487,0;5.2739,-2.121,0;4.5035,-3.6755,0;4.3733,-1.6746,0;3.6028,-3.2291,0;4.2931,3.9342,0;5.0326,2.3647,0;7.9226,-6.3417,0;5.2025,4.3626,0;5.9419,2.7931,0;5.3345,-3.1192,0;4.2128,2.9374,0;3.5332,-2.2264,0;6.9658,-4.8943,0;6.0315,3.7943,0;7.8677,-5.338,0;6.9024,-3.8964,0;3.3082,2.5112,0;2.6372,-1.7823,0;-.6197,.7929,0;;-.3849,1.7722,0;1.4246,1.748,0;1.6419,.7688,0;1.0058,-.0072,0;.5218,2.194,0;3.225,1.5147,0;7.735,-3.3424,0;2.4868,3.0815,0;1.8046,-2.3362,0;6.9361,4.2205,0;8.702,-4.7866,0;2.5738,-.7843,0;5.7735,-6.7224,0;7.1135,-7.3951,0;5.6796,-5.2259,0;5.6906,-1.8447,0;4.5359,-4.1745,0;4.3431,-1.1755,0;3.1873,-3.5073,0;3.882,4.2188,0;4.9903,1.8665,0;8.3693,-6.5664,0;5.2426,4.861,0;6.3518,2.5068,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;1.9493,.3745,0;.89,-.4936,0;.2149,2.5887,0;3.6357,1.2295,0;6.9777,4.7188,0;9.1493,-5.01,0;.8379,2.5814,0;

Duplicates DB01940_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01940_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01940_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01940_p7.sdf

Formula	C₂₇H₂₇N₂O₆
MW	475.52
InChIKey	SQLYTJZXRRDERK-FYAWCQTONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.9701
PSA	129.54
MR	133.76
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.5401
PM7_Total_Energy_ev	-5818.33117
PM7_Electronic_Energy_ev	-51611.13836
PM7_Dipole_Debye	24.49126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.953
PM7_LUMO_Energy_ev	-3.717
PM7_COSMO_Area_square_ang	475.18
PM7_COSMO_Volue_cubic_ang	550.45
PM7_Electron_Affinity_ev	3.717
PM7_Ionization_Energy_ev	10.953
PM7_Energy_Gap_ev	7.236
PM7_Global_Hardness_ev	3.618
PM7_Global_Softness_ev	0.2763957987838585
PM7_Chemical_Potential_ev	-7.335
PM7_Electronigativity_ev	7.335
PM7_Back_Donation_Energy_ev	-0.9045
PM7_Electrophilicity_ev	7.4353544776119405
OPENEYE_Name	[(3~{R},4~{R})-3-[(4-hydroxybenzoyl)amino]azepan-1-ium-4-yl] 4-(2-hydroxybenzoyl)benzoate
SMILES	c1ccc(c(c1)C(=O)c2ccc(cc2)C(=O)OC3CCC[NH2+]CC3NC(=O)c4ccc(cc4)O)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1ccc(cc1)C(=O)c1ccccc1O
InChI	1/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)/p+1/fC27H27N2O6/h28-29H/q+1
InChI_3D	1S/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)/p+1/t22-,24-/m1/s1
AuxInfo	1/1/N:1,2,22,3,10,23,4,5,6,7,8,9,11,12,24,25,13,14,15,17,16,26,18,27,19,20,21,28,29,33,34,30,31,32,35/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d8;s9;s4d5;s8d9;s6d7;d3;s11d12;d10s16;s13s16;s14;s15;;s22;s22;;s25;s23s26;s24s25;s20s26;d19;d20;d21;s17;s18;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s33;s34;s28;/rC:6.1906,-6.4467,0;7.084,-6.896,0;6.1273,-5.4487,0;5.2739,-2.121,0;4.5035,-3.6755,0;4.3733,-1.6746,0;3.6028,-3.2291,0;4.2931,3.9342,0;5.0326,2.3647,0;7.9226,-6.3417,0;5.2025,4.3626,0;5.9419,2.7931,0;5.3345,-3.1192,0;4.2128,2.9374,0;3.5332,-2.2264,0;6.9658,-4.8943,0;6.0315,3.7943,0;7.8677,-5.338,0;6.9024,-3.8964,0;3.3082,2.5112,0;2.6372,-1.7823,0;-.6197,.7929,0;;-.3849,1.7722,0;1.4246,1.748,0;1.6419,.7688,0;1.0058,-.0072,0;.5218,2.194,0;3.225,1.5147,0;7.735,-3.3424,0;2.4868,3.0815,0;1.8046,-2.3362,0;6.9361,4.2205,0;8.702,-4.7866,0;2.5738,-.7843,0;5.7735,-6.7224,0;7.1135,-7.3951,0;5.6796,-5.2259,0;5.6906,-1.8447,0;4.5359,-4.1745,0;4.3431,-1.1755,0;3.1873,-3.5073,0;3.882,4.2188,0;4.9903,1.8665,0;8.3693,-6.5664,0;5.2426,4.861,0;6.3518,2.5068,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;1.9493,.3745,0;.89,-.4936,0;.2149,2.5887,0;3.6357,1.2295,0;6.9777,4.7188,0;9.1493,-5.01,0;.8379,2.5814,0;
Duplicates	DB01940_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01940_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01940_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01940_p7.sdf