CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00209 (141)

Formula C₂₅H₃₀NO₃

MW 392.52

InChIKey OYYDSUSKLWTMMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 3.7285

PSA 46.53

MR 117.435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.22358

PM7_Total_Energy_ev -4541.24896

PM7_Electronic_Energy_ev -43316.41671

PM7_Dipole_Debye 16.76101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.809

PM7_LUMO_Energy_ev -3.444

PM7_COSMO_Area_square_ang 377.4

PM7_COSMO_Volue_cubic_ang 493.93

PM7_Electron_Affinity_ev 3.444

PM7_Ionization_Energy_ev 11.809

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -7.6265

PM7_Electronigativity_ev 7.6265

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 6.953198117154812

OPENEYE_Name [(1~{S},5~{R})-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenyl-acetate

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CC4CCC(C3)[N+]45CCCC5)O

Canonical_SMILES O=C(C(c1ccccc1)(c1ccccc1)O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]12CCCC1

InChI 1/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1

InChI_3D 1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23+

AuxInfo 1/0/N:1,2,3,4,5,6,14,15,7,8,9,10,16,17,20,21,18,19,11,12,22,23,24,13,25,26,27,28,29/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:26+1/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s16;;;s14;s15;s16s18;s17s19;s18s19;s11s12s13;s20s21s22s23;d13;s25;s13s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s28;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;-1,3.7604,0;-8.016,6.4663,0;-7.0312,6.2926,0;-5.1454,3.5372,0;-6.0851,3.8792,0;-3.4397,2.5524,0;-7.1985,3.2364,0;-8.4855,5.5833,0;-6.8921,5.3024,0;-4.2057,3.1951,0;-7.0248,4.2212,0;-2.5,2.8944,0;0,3.7604,0;-7.7909,4.864,0;-1.5,4.6264,0;1,3.7604,0;-1.5,2.8944,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-7.8782,6.9469,0;-8.4796,6.6536,0;-6.5315,6.3101,0;-6.9964,6.7914,0;-5.3164,3.0673,0;-4.9744,4.007,0;-5.9141,4.349,0;-6.2561,3.4093,0;-3.8227,2.231,0;-3.1897,2.1193,0;-7.1116,2.744,0;-6.6985,3.2364,0;-8.9,5.8629,0;-8.8069,5.2003,0;-6.7211,4.8325,0;-6.4069,5.4233,0;-4.4557,2.7621,0;-6.7748,4.6542,0;-2.4132,2.402,0;1.25,4.1934,0;

Duplicates DB00209

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00209.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00209.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00209.sdf

Formula	C₂₅H₃₀NO₃
MW	392.52
InChIKey	OYYDSUSKLWTMMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	3.7285
PSA	46.53
MR	117.435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.22358
PM7_Total_Energy_ev	-4541.24896
PM7_Electronic_Energy_ev	-43316.41671
PM7_Dipole_Debye	16.76101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.809
PM7_LUMO_Energy_ev	-3.444
PM7_COSMO_Area_square_ang	377.4
PM7_COSMO_Volue_cubic_ang	493.93
PM7_Electron_Affinity_ev	3.444
PM7_Ionization_Energy_ev	11.809
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-7.6265
PM7_Electronigativity_ev	7.6265
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	6.953198117154812
OPENEYE_Name	[(1~{S},5~{R})-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenyl-acetate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CC4CCC(C3)[N+]45CCCC5)O
Canonical_SMILES	O=C(C(c1ccccc1)(c1ccccc1)O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]12CCCC1
InChI	1/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1
InChI_3D	1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23+
AuxInfo	1/0/N:1,2,3,4,5,6,14,15,7,8,9,10,16,17,20,21,18,19,11,12,22,23,24,13,25,26,27,28,29/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:26+1/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s16;;;s14;s15;s16s18;s17s19;s18s19;s11s12s13;s20s21s22s23;d13;s25;s13s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s28;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;-1,3.7604,0;-8.016,6.4663,0;-7.0312,6.2926,0;-5.1454,3.5372,0;-6.0851,3.8792,0;-3.4397,2.5524,0;-7.1985,3.2364,0;-8.4855,5.5833,0;-6.8921,5.3024,0;-4.2057,3.1951,0;-7.0248,4.2212,0;-2.5,2.8944,0;0,3.7604,0;-7.7909,4.864,0;-1.5,4.6264,0;1,3.7604,0;-1.5,2.8944,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-7.8782,6.9469,0;-8.4796,6.6536,0;-6.5315,6.3101,0;-6.9964,6.7914,0;-5.3164,3.0673,0;-4.9744,4.007,0;-5.9141,4.349,0;-6.2561,3.4093,0;-3.8227,2.231,0;-3.1897,2.1193,0;-7.1116,2.744,0;-6.6985,3.2364,0;-8.9,5.8629,0;-8.8069,5.2003,0;-6.7211,4.8325,0;-6.4069,5.4233,0;-4.4557,2.7621,0;-6.7748,4.6542,0;-2.4132,2.402,0;1.25,4.1934,0;
Duplicates	DB00209
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00209.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00209.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00209.sdf