CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16011_p0 (12726)

Formula C₂₂H₃₁NO₃

MW 357.49

InChIKey ROZOEEGFKDFEFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 3.2758

PSA 49.77

MR 106.312

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.04657

PM7_Total_Energy_ev -4193.19427

PM7_Electronic_Energy_ev -38915.27584

PM7_Dipole_Debye 2.51751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.388

PM7_LUMO_Energy_ev 0.022

PM7_COSMO_Area_square_ang 356.92

PM7_COSMO_Volue_cubic_ang 461.45

PM7_Electron_Affinity_ev -0.022

PM7_Ionization_Energy_ev 8.388

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -4.183

PM7_Electronigativity_ev 4.183

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 2.0805575505350773

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

SMILES c1ccc(cc1)C(C(=O)OC2C3CCCC2CN(C3)C)(C4CCCC4)O

Canonical_SMILES CN1C[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

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/t16-,17+,20+,22-/m0/s1

AuxInfo 1/0/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)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.5856,5.6736,0;2.5796,5.7834,0;1.1784,4.7603,0;3.1724,4.9716,0;1.7712,3.9485,0;2.7712,4.05,0;2.9955,2.047,0;6.6957,3.0139,0;6.7997,4.0101,0;;.37,.9446,0;.4065,-.9296,0;5.7168,2.8028,0;5.881,4.4163,0;2.2483,.9718,0;2.2834,-.8863,0;1.3015,1.3464,0;1.3559,-1.2974,0;5.2165,3.6687,0;1.6891,.0207,0;4.4046,.07,0;3.8032,2.6367,0;2.6548,.0422,0;2.081,2.4515,0;4.3929,1.829,0;3.1024,1.0527,0;1.2908,6.0774,0;2.7812,6.241,0;.6812,4.7075,0;3.6694,5.0265,0;1.5675,3.4918,0;7.1957,3.0147,0;6.7491,2.5168,0;6.9532,4.486,0;7.2889,3.9069,0;-.3907,-.312,0;-.4025,.2966,0;-.1268,1.0011,0;.2967,1.4392,0;.3521,-1.4266,0;-.0878,-1.0051,0;5.8723,2.3276,0;5.2603,2.5988,0;5.475,4.7081,0;6.1293,4.8503,0;2.3051,1.4686,0;2.7427,1.0461,0;2.7801,-.9435,0;2.3588,-1.3806,0;1.2939,1.8463,0;1.3678,-1.7973,0;4.8803,4.0387,0;2.1035,-.2591,0;4.3966,.5699,0;4.4125,-.43,0;4.9045,.0779,0;4.1906,1.3718,0;

Duplicates DB16011_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16011_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16011_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16011_p0.sdf

Formula	C₂₂H₃₁NO₃
MW	357.49
InChIKey	ROZOEEGFKDFEFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	3.2758
PSA	49.77
MR	106.312
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.04657
PM7_Total_Energy_ev	-4193.19427
PM7_Electronic_Energy_ev	-38915.27584
PM7_Dipole_Debye	2.51751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.388
PM7_LUMO_Energy_ev	0.022
PM7_COSMO_Area_square_ang	356.92
PM7_COSMO_Volue_cubic_ang	461.45
PM7_Electron_Affinity_ev	-0.022
PM7_Ionization_Energy_ev	8.388
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-4.183
PM7_Electronigativity_ev	4.183
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	2.0805575505350773
OPENEYE_Name	[(1~{S},5~{R})-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] (2~{R})-2-cyclopentyl-2-hydroxy-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)OC2C3CCCC2CN(C3)C)(C4CCCC4)O
Canonical_SMILES	CN1C[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
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/t16-,17+,20+,22-/m0/s1
AuxInfo	1/0/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)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.5856,5.6736,0;2.5796,5.7834,0;1.1784,4.7603,0;3.1724,4.9716,0;1.7712,3.9485,0;2.7712,4.05,0;2.9955,2.047,0;6.6957,3.0139,0;6.7997,4.0101,0;;.37,.9446,0;.4065,-.9296,0;5.7168,2.8028,0;5.881,4.4163,0;2.2483,.9718,0;2.2834,-.8863,0;1.3015,1.3464,0;1.3559,-1.2974,0;5.2165,3.6687,0;1.6891,.0207,0;4.4046,.07,0;3.8032,2.6367,0;2.6548,.0422,0;2.081,2.4515,0;4.3929,1.829,0;3.1024,1.0527,0;1.2908,6.0774,0;2.7812,6.241,0;.6812,4.7075,0;3.6694,5.0265,0;1.5675,3.4918,0;7.1957,3.0147,0;6.7491,2.5168,0;6.9532,4.486,0;7.2889,3.9069,0;-.3907,-.312,0;-.4025,.2966,0;-.1268,1.0011,0;.2967,1.4392,0;.3521,-1.4266,0;-.0878,-1.0051,0;5.8723,2.3276,0;5.2603,2.5988,0;5.475,4.7081,0;6.1293,4.8503,0;2.3051,1.4686,0;2.7427,1.0461,0;2.7801,-.9435,0;2.3588,-1.3806,0;1.2939,1.8463,0;1.3678,-1.7973,0;4.8803,4.0387,0;2.1035,-.2591,0;4.3966,.5699,0;4.4125,-.43,0;4.9045,.0779,0;4.1906,1.3718,0;
Duplicates	DB16011_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16011_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16011_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16011_p0.sdf