CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02258_t1 (2518)

Formula C₂₆H₂₆NO₃

MW 400.5

InChIKey YRLIQFOYOUAXNA-HDTPDVNVNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.2

logP 6.7428

PSA 66.73

MR 121.524

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.58006

PM7_Total_Energy_ev -4616.67592

PM7_Electronic_Energy_ev -40160.62352

PM7_Dipole_Debye 30.88289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.137

PM7_LUMO_Energy_ev 1.087

PM7_COSMO_Area_square_ang 410.94

PM7_COSMO_Volue_cubic_ang 502.2

PM7_Electron_Affinity_ev -1.087

PM7_Ionization_Energy_ev 5.137

PM7_Energy_Gap_ev 6.224

PM7_Global_Hardness_ev 3.112

PM7_Global_Softness_ev 0.3213367609254499

PM7_Chemical_Potential_ev -2.025

PM7_Electronigativity_ev 2.025

PM7_Back_Donation_Energy_ev -0.778

PM7_Electrophilicity_ev 0.6588407776349614

OPENEYE_Name 6-[(~{S})-nitroso-(1,1,4,4-tetramethyltetralin-6-yl)methyl]naphthalene-2-carboxylate

SMILES c1cc(cc2c1cc(cc2)C(=O)[O-])C(c3ccc4c(c3)C(CCC4(C)C)(C)C)N=O

Canonical_SMILES O=N[C@@H](c1ccc2c(c1)ccc(c2)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C

InChI 1/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23H,11-12H2,1-4H3,(H,28,29)/p-1/fC26H26NO3/q-1

InChI_3D 1S/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1

AuxInfo 1/1/N:23,24,25,26,1,2,3,4,5,6,19,20,7,8,9,10,11,12,14,13,15,16,17,18,21,22,27,28,29,30/E:(1,2)(3,4)(28,29)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNOO-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5d9;s6;s9d15;s12s14;s13;;s19;s15s19;s16s20;s21;s21;s22;s22;s17;d18;s18;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;-2.6008,-.4983,0;-3.4666,-.9998,0;.8679,-.4978,0;2.6012,1.5124,0;-1.7263,-2.008,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-1.7306,-1.0025,0;-3.4716,-2.0014,0;-2.6007,-2.5044,0;-.8653,-.5012,0;4.3394,1.5081,0;-4.3408,-3.5061,0;-3.4699,-4.0091,0;-4.3378,-2.5013,0;-2.5961,-3.5072,0;-6.0618,-2.8016,0;-4.6787,-1.5612,0;-1.6117,-3.3313,0;-1.9975,-5.1517,0;-.3641,-1.3665,0;5.2056,1.0084,0;4.3391,2.5081,0;.6359,-1.3651,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;-2.6008,.0017,0;-3.8992,-.749,0;.8677,-.9978,0;2.5999,2.0124,0;-1.2936,-2.2586,0;-1.1159,-.0686,0;-4.5123,-3.9758,0;-4.833,-3.4183,0;-3.1491,-4.3927,0;-3.7916,-4.3919,0;-5.976,-3.2942,0;-6.1476,-2.309,0;-6.5544,-2.8874,0;-5.1488,-1.7317,0;-4.2087,-1.3907,0;-4.8492,-1.0912,0;-1.6997,-2.8391,0;-1.5237,-3.8235,0;-1.1195,-3.2433,0;-1.5276,-4.9806,0;-2.4673,-5.3227,0;-1.8264,-5.6215,0;

Duplicates DB02258_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02258_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02258_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02258_t1.sdf

Formula	C₂₆H₂₆NO₃
MW	400.5
InChIKey	YRLIQFOYOUAXNA-HDTPDVNVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.2
logP	6.7428
PSA	66.73
MR	121.524
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.58006
PM7_Total_Energy_ev	-4616.67592
PM7_Electronic_Energy_ev	-40160.62352
PM7_Dipole_Debye	30.88289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.137
PM7_LUMO_Energy_ev	1.087
PM7_COSMO_Area_square_ang	410.94
PM7_COSMO_Volue_cubic_ang	502.2
PM7_Electron_Affinity_ev	-1.087
PM7_Ionization_Energy_ev	5.137
PM7_Energy_Gap_ev	6.224
PM7_Global_Hardness_ev	3.112
PM7_Global_Softness_ev	0.3213367609254499
PM7_Chemical_Potential_ev	-2.025
PM7_Electronigativity_ev	2.025
PM7_Back_Donation_Energy_ev	-0.778
PM7_Electrophilicity_ev	0.6588407776349614
OPENEYE_Name	6-[(~{S})-nitroso-(1,1,4,4-tetramethyltetralin-6-yl)methyl]naphthalene-2-carboxylate
SMILES	c1cc(cc2c1cc(cc2)C(=O)[O-])C(c3ccc4c(c3)C(CCC4(C)C)(C)C)N=O
Canonical_SMILES	O=N[C@@H](c1ccc2c(c1)ccc(c2)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChI	1/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23H,11-12H2,1-4H3,(H,28,29)/p-1/fC26H26NO3/q-1
InChI_3D	1S/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1
AuxInfo	1/1/N:23,24,25,26,1,2,3,4,5,6,19,20,7,8,9,10,11,12,14,13,15,16,17,18,21,22,27,28,29,30/E:(1,2)(3,4)(28,29)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNOO-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;s2s7;s1s8d10;s3d7;s4d8;s5d9;s6;s9d15;s12s14;s13;;s19;s15s19;s16s20;s21;s21;s22;s22;s17;d18;s18;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;-2.6008,-.4983,0;-3.4666,-.9998,0;.8679,-.4978,0;2.6012,1.5124,0;-1.7263,-2.008,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-1.7306,-1.0025,0;-3.4716,-2.0014,0;-2.6007,-2.5044,0;-.8653,-.5012,0;4.3394,1.5081,0;-4.3408,-3.5061,0;-3.4699,-4.0091,0;-4.3378,-2.5013,0;-2.5961,-3.5072,0;-6.0618,-2.8016,0;-4.6787,-1.5612,0;-1.6117,-3.3313,0;-1.9975,-5.1517,0;-.3641,-1.3665,0;5.2056,1.0084,0;4.3391,2.5081,0;.6359,-1.3651,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;-2.6008,.0017,0;-3.8992,-.749,0;.8677,-.9978,0;2.5999,2.0124,0;-1.2936,-2.2586,0;-1.1159,-.0686,0;-4.5123,-3.9758,0;-4.833,-3.4183,0;-3.1491,-4.3927,0;-3.7916,-4.3919,0;-5.976,-3.2942,0;-6.1476,-2.309,0;-6.5544,-2.8874,0;-5.1488,-1.7317,0;-4.2087,-1.3907,0;-4.8492,-1.0912,0;-1.6997,-2.8391,0;-1.5237,-3.8235,0;-1.1195,-3.2433,0;-1.5276,-4.9806,0;-2.4673,-5.3227,0;-1.8264,-5.6215,0;
Duplicates	DB02258_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02258_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02258_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02258_t1.sdf