CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107205_p0 (7663)

Formula C₂₁H₂₃NO₃

MW 337.42

InChIKey XOFRBQUZZFTWNB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.1988

PSA 38.77

MR 100.47

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.32186

PM7_Total_Energy_ev -3961.22581

PM7_Electronic_Energy_ev -32258.92415

PM7_Dipole_Debye 2.07528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 357.06

PM7_COSMO_Volue_cubic_ang 420.22

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -4.709

PM7_Electronigativity_ev 4.709

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 2.638586506425512

OPENEYE_Name [(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenoxybenzoate

SMILES c1ccc(cc1)Oc2ccccc2C(=O)OC3CC4CCC(C3)N4C

Canonical_SMILES CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1ccccc1Oc1ccccc1

InChI 1/C21H23NO3/c1-22-15-11-12-16(22)14-18(13-15)25-21(23)19-9-5-6-10-20(19)24-17-7-3-2-4-8-17/h2-10,15-16,18H,11-14H2,1H3

InChI_3D 1S/C21H23NO3/c1-22-15-11-12-16(22)14-18(13-15)25-21(23)19-9-5-6-10-20(19)24-17-7-3-2-4-8-17/h2-10,15-16,18H,11-14H2,1H3/t15-,16+,18-

AuxInfo 1/0/N:21,1,3,4,2,5,7,8,6,9,14,15,16,17,18,19,11,20,10,12,13,22,23,24,25/E:(3,4)(7,8)(11,12)(13,14)(15,16)/rA:48cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s14;;;s14s16;s15s17;s16s17;;s18s19s21;d13;s11s12;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;/rC:3.6895,-4.7636,0;4.2235,1.0878,0;4.3194,-3.9869,0;2.701,-4.6122,0;4.5867,.156,0;3.2359,1.2449,0;3.9571,-3.0492,0;2.3387,-3.6745,0;3.9558,-.6266,0;2.605,.4623,0;2.9649,-2.8883,0;2.9618,-.4774,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.0701,4.8241,0;-1.9728,3.8288,0;1.2598,1.5533,0;2.3342,-1.2559,0;.9876,-.1572,0;3.8697,-5.23,0;4.5373,1.477,0;4.8133,-4.0647,0;2.3878,-5.0019,0;5.0808,.0796,0;3.0564,1.7116,0;4.272,-2.6609,0;1.8445,-3.5989,0;4.1374,-1.0924,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;

Duplicates CHEMBL107205_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107205_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107205_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107205_p0.sdf

Formula	C₂₁H₂₃NO₃
MW	337.42
InChIKey	XOFRBQUZZFTWNB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.1988
PSA	38.77
MR	100.47
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.32186
PM7_Total_Energy_ev	-3961.22581
PM7_Electronic_Energy_ev	-32258.92415
PM7_Dipole_Debye	2.07528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	357.06
PM7_COSMO_Volue_cubic_ang	420.22
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-4.709
PM7_Electronigativity_ev	4.709
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	2.638586506425512
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenoxybenzoate
SMILES	c1ccc(cc1)Oc2ccccc2C(=O)OC3CC4CCC(C3)N4C
Canonical_SMILES	CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1ccccc1Oc1ccccc1
InChI	1/C21H23NO3/c1-22-15-11-12-16(22)14-18(13-15)25-21(23)19-9-5-6-10-20(19)24-17-7-3-2-4-8-17/h2-10,15-16,18H,11-14H2,1H3
InChI_3D	1S/C21H23NO3/c1-22-15-11-12-16(22)14-18(13-15)25-21(23)19-9-5-6-10-20(19)24-17-7-3-2-4-8-17/h2-10,15-16,18H,11-14H2,1H3/t15-,16+,18-
AuxInfo	1/0/N:21,1,3,4,2,5,7,8,6,9,14,15,16,17,18,19,11,20,10,12,13,22,23,24,25/E:(3,4)(7,8)(11,12)(13,14)(15,16)/rA:48cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s14;;;s14s16;s15s17;s16s17;;s18s19s21;d13;s11s12;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;/rC:3.6895,-4.7636,0;4.2235,1.0878,0;4.3194,-3.9869,0;2.701,-4.6122,0;4.5867,.156,0;3.2359,1.2449,0;3.9571,-3.0492,0;2.3387,-3.6745,0;3.9558,-.6266,0;2.605,.4623,0;2.9649,-2.8883,0;2.9618,-.4774,0;1.6175,.6195,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.0701,4.8241,0;-1.9728,3.8288,0;1.2598,1.5533,0;2.3342,-1.2559,0;.9876,-.1572,0;3.8697,-5.23,0;4.5373,1.477,0;4.8133,-4.0647,0;2.3878,-5.0019,0;5.0808,.0796,0;3.0564,1.7116,0;4.272,-2.6609,0;1.8445,-3.5989,0;4.1374,-1.0924,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;
Duplicates	CHEMBL107205_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107205_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107205_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107205_p0.sdf