CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107205_p7 (7664)

Formula C₂₁H₂₄NO₃

MW 338.43

InChIKey XOFRBQUZZFTWNB-YSEVBQNONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.413

PSA 39.97

MR 101.432

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.09107

PM7_Total_Energy_ev -3968.72747

PM7_Electronic_Energy_ev -33604.84564

PM7_Dipole_Debye 14.37842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.537

PM7_LUMO_Energy_ev -3.524

PM7_COSMO_Area_square_ang 347.54

PM7_COSMO_Volue_cubic_ang 426.8

PM7_Electron_Affinity_ev 3.524

PM7_Ionization_Energy_ev 11.537

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -7.5305

PM7_Electronigativity_ev 7.5305

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 7.07705356920005

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

SMILES c1ccc(cc1)Oc2ccccc2C(=O)OC3CC4CCC(C3)[NH+]4C

Canonical_SMILES C[N@@H+]1[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/p+1/fC21H24NO3/h22H/q+1

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/p+1/t15-,16+,18-

AuxInfo 1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;;-1.1924,4.4541,0;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;

Duplicates CHEMBL107205_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107205_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107205_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107205_p7.sdf

Formula	C₂₁H₂₄NO₃
MW	338.43
InChIKey	XOFRBQUZZFTWNB-YSEVBQNONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.413
PSA	39.97
MR	101.432
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.09107
PM7_Total_Energy_ev	-3968.72747
PM7_Electronic_Energy_ev	-33604.84564
PM7_Dipole_Debye	14.37842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.537
PM7_LUMO_Energy_ev	-3.524
PM7_COSMO_Area_square_ang	347.54
PM7_COSMO_Volue_cubic_ang	426.8
PM7_Electron_Affinity_ev	3.524
PM7_Ionization_Energy_ev	11.537
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-7.5305
PM7_Electronigativity_ev	7.5305
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	7.07705356920005
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenoxybenzoate
SMILES	c1ccc(cc1)Oc2ccccc2C(=O)OC3CC4CCC(C3)[NH+]4C
Canonical_SMILES	C[N@@H+]1[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/p+1/fC21H24NO3/h22H/q+1
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/p+1/t15-,16+,18-
AuxInfo	1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;;-1.1924,4.4541,0;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;
Duplicates	CHEMBL107205_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107205_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107205_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107205_p7.sdf