CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16011_p7 (12727)

Formula C₂₂H₃₂NO₃

MW 358.5

InChIKey ROZOEEGFKDFEFP-YOUQVMMQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 3.49

PSA 50.97

MR 107.274

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.17293

PM7_Total_Energy_ev -4200.68756

PM7_Electronic_Energy_ev -39521.65027

PM7_Dipole_Debye 15.40885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.287

PM7_LUMO_Energy_ev -3.566

PM7_COSMO_Area_square_ang 355.2

PM7_COSMO_Volue_cubic_ang 460.7

PM7_Electron_Affinity_ev 3.566

PM7_Ionization_Energy_ev 12.287

PM7_Energy_Gap_ev 8.721

PM7_Global_Hardness_ev 4.3605

PM7_Global_Softness_ev 0.2293314986813439

PM7_Chemical_Potential_ev -7.9265

PM7_Electronigativity_ev 7.9265

PM7_Back_Donation_Energy_ev -1.090125

PM7_Electrophilicity_ev 7.20438048962275

OPENEYE_Name [(1~{S},5~{R})-3-methyl-3-azoniabicyclo[3.3.1]nonan-9-yl] (2~{R})-2-cyclopentyl-2-hydroxy-2-phenyl-acetate

SMILES c1ccc(cc1)C(C(=O)OC2C3CCCC2C[NH+](C3)C)(C4CCCC4)O

Canonical_SMILES C[N@@H+]1C[C@H]2CCC[C@@H](C1)[C@H]2OC(=O)[C@](c1ccccc1)(C1CCCC1)O

InChI 1/C22H31NO3/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18/h2-4,10-11,16-17,19-20,25H,5-9,12-15H2,1H3/p+1/fC22H32NO3/h23H/q+1

InChI_3D 1S/C22H31NO3/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18/h2-4,10-11,16-17,19-20,25H,5-9,12-15H2,1H3/p+1/t16-,17+,20+,22-/m0/s1

AuxInfo 1/1/N:21,1,2,3,8,9,10,11,12,4,5,13,14,15,16,17,18,6,19,20,7,22,23,24,25,26/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;s10;s8;s9;;;s11s15;s12s16;s13s14;s17s18;;s6s7s19;s15s16s21;d7;s22;s7s20;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s25;s23;/rC:4.3873,-1.8413,0;3.3933,-1.9511,0;4.7945,-.928,0;2.8005,-1.1393,0;4.2017,-.1162,0;3.2017,-.2177,0;1.3621,.6059,0;1.7925,4.0882,0;.7963,4.1921,0;;-.4065,.9296,0;-.3714,-.9285,0;2.0036,3.1093,0;.3902,3.2735,0;-2.2848,.9024,0;-2.2483,-.9718,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;1.1378,2.609,0;-.9657,-.0215,0;-4.0636,.996,0;2.1698,1.1956,0;-2.6548,-.0422,0;1.469,-.3883,0;2.9774,1.7853,0;.4476,1.0105,0;4.6821,-2.2451,0;3.1917,-2.4087,0;5.2917,-.8752,0;2.3036,-1.1942,0;4.4054,.3405,0;1.7918,4.5882,0;2.2896,4.1415,0;.3204,4.3457,0;.8996,4.6814,0;.3914,.3111,0;.4011,-.2985,0;-.3497,1.4264,0;.0879,1.0039,0;.1253,-.9857,0;-.296,-1.4228,0;2.4788,3.2648,0;2.2076,2.6528,0;.0984,2.8674,0;-.0438,3.5218,0;-2.7816,.9589,0;-2.3581,1.397,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-1.3609,1.8041,0;-1.287,-1.8395,0;.7677,2.2728,0;-.5513,-.3013,0;-4.3602,.5935,0;-4.4661,1.2926,0;-3.767,1.3985,0;3.4346,1.5831,0;-3.0455,-.3542,0;

Duplicates DB16011_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16011_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16011_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16011_p7.sdf

Formula	C₂₂H₃₂NO₃
MW	358.5
InChIKey	ROZOEEGFKDFEFP-YOUQVMMQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	3.49
PSA	50.97
MR	107.274
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.17293
PM7_Total_Energy_ev	-4200.68756
PM7_Electronic_Energy_ev	-39521.65027
PM7_Dipole_Debye	15.40885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.287
PM7_LUMO_Energy_ev	-3.566
PM7_COSMO_Area_square_ang	355.2
PM7_COSMO_Volue_cubic_ang	460.7
PM7_Electron_Affinity_ev	3.566
PM7_Ionization_Energy_ev	12.287
PM7_Energy_Gap_ev	8.721
PM7_Global_Hardness_ev	4.3605
PM7_Global_Softness_ev	0.2293314986813439
PM7_Chemical_Potential_ev	-7.9265
PM7_Electronigativity_ev	7.9265
PM7_Back_Donation_Energy_ev	-1.090125
PM7_Electrophilicity_ev	7.20438048962275
OPENEYE_Name	[(1~{S},5~{R})-3-methyl-3-azoniabicyclo[3.3.1]nonan-9-yl] (2~{R})-2-cyclopentyl-2-hydroxy-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)OC2C3CCCC2C[NH+](C3)C)(C4CCCC4)O
Canonical_SMILES	C[N@@H+]1C[C@H]2CCC[C@@H](C1)[C@H]2OC(=O)[C@](c1ccccc1)(C1CCCC1)O
InChI	1/C22H31NO3/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18/h2-4,10-11,16-17,19-20,25H,5-9,12-15H2,1H3/p+1/fC22H32NO3/h23H/q+1
InChI_3D	1S/C22H31NO3/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18/h2-4,10-11,16-17,19-20,25H,5-9,12-15H2,1H3/p+1/t16-,17+,20+,22-/m0/s1
AuxInfo	1/1/N:21,1,2,3,8,9,10,11,12,4,5,13,14,15,16,17,18,6,19,20,7,22,23,24,25,26/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;s10;s8;s9;;;s11s15;s12s16;s13s14;s17s18;;s6s7s19;s15s16s21;d7;s22;s7s20;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s25;s23;/rC:4.3873,-1.8413,0;3.3933,-1.9511,0;4.7945,-.928,0;2.8005,-1.1393,0;4.2017,-.1162,0;3.2017,-.2177,0;1.3621,.6059,0;1.7925,4.0882,0;.7963,4.1921,0;;-.4065,.9296,0;-.3714,-.9285,0;2.0036,3.1093,0;.3902,3.2735,0;-2.2848,.9024,0;-2.2483,-.9718,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;1.1378,2.609,0;-.9657,-.0215,0;-4.0636,.996,0;2.1698,1.1956,0;-2.6548,-.0422,0;1.469,-.3883,0;2.9774,1.7853,0;.4476,1.0105,0;4.6821,-2.2451,0;3.1917,-2.4087,0;5.2917,-.8752,0;2.3036,-1.1942,0;4.4054,.3405,0;1.7918,4.5882,0;2.2896,4.1415,0;.3204,4.3457,0;.8996,4.6814,0;.3914,.3111,0;.4011,-.2985,0;-.3497,1.4264,0;.0879,1.0039,0;.1253,-.9857,0;-.296,-1.4228,0;2.4788,3.2648,0;2.2076,2.6528,0;.0984,2.8674,0;-.0438,3.5218,0;-2.7816,.9589,0;-2.3581,1.397,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-1.3609,1.8041,0;-1.287,-1.8395,0;.7677,2.2728,0;-.5513,-.3013,0;-4.3602,.5935,0;-4.4661,1.2926,0;-3.767,1.3985,0;3.4346,1.5831,0;-3.0455,-.3542,0;
Duplicates	DB16011_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16011_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16011_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16011_p7.sdf