CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191046_m2_p7 (2533317)

Formula C₁₉H₂₈NO₅

MW 350.43

InChIKey XEIFZEIKEXPGIA-QFMOZNBNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.2812

PSA 58.43

MR 98.4577

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.33741

PM7_Total_Energy_ev -4367.90369

PM7_Electronic_Energy_ev -37066.04883

PM7_Dipole_Debye 10.76619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.908

PM7_LUMO_Energy_ev -3.387

PM7_COSMO_Area_square_ang 362.41

PM7_COSMO_Volue_cubic_ang 431.02

PM7_Electron_Affinity_ev 3.387

PM7_Ionization_Energy_ev 10.908

PM7_Energy_Gap_ev 7.521

PM7_Global_Hardness_ev 3.7605

PM7_Global_Softness_ev 0.26592208482914503

PM7_Chemical_Potential_ev -7.1475

PM7_Electronigativity_ev 7.1475

PM7_Back_Donation_Energy_ev -0.940125

PM7_Electrophilicity_ev 6.792548364579178

OPENEYE_Name methyl (3~{S})-6,7-dimethoxy-1',3-dimethyl-spiro[isochromane-1,4'-piperidin-1-ium]-3-carboxylate

SMILES c1c2c(cc(c1OC)OC)C3(CC[NH+](CC3)C)OC(C2)(C(=O)OC)C

Canonical_SMILES COc1cc2c(cc1OC)C[C@@](O[C@@]12CC[N@H+](CC1)C)(C)C(=O)OC

InChI 1/C19H27NO5/c1-18(17(21)24-5)12-13-10-15(22-3)16(23-4)11-14(13)19(25-18)6-8-20(2)9-7-19/h10-11H,6-9,12H2,1-5H3/p+1/fC19H28NO5/h20H/q+1

InChI_3D 1S/C19H27NO5/c1-18(17(21)24-5)12-13-10-15(22-3)16(23-4)11-14(13)19(25-18)6-8-20(2)9-7-19/h10-11H,6-9,12H2,1-5H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:15,16,17,18,19,9,10,11,12,1,2,8,3,4,5,6,7,14,13,20,21,23,24,25,22/E:(6,7)(8,9)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;;;s9;s10;s4s9s10;s7s8;s14;;;;;s11s12s16;d7;s13s14;s5s17;s6s18;s7s19;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-2.766,-2.3748,0;-1.5,-.866,0;-1,-3.4641,0;.5,-2.5981,0;-.5,-4.3301,0;1,-3.4641,0;-.5,-2.5981,0;-2,-1.7321,0;-3.3406,-.6072,0;2.1445,-4.9287,0;2.5,.866,0;3,-1.7321,0;-3.3584,-4.0024,0;.5,-4.3301,0;-3.7057,-2.0328,0;-1.5,-2.5981,0;1.5,.866,0;2.5,-.866,0;-2.5924,-3.3596,0;-.25,.433,0;1.25,-2.1651,0;-1.9698,-.695,0;-1.4132,-.3736,0;-1.383,-3.7855,0;-1.383,-3.1427,0;.4132,-2.1057,0;.9698,-2.4271,0;-.4132,-4.8225,0;-.9698,-4.5011,0;1.383,-3.1427,0;1.383,-3.7855,0;-3.662,-.9902,0;-3.0192,-.2241,0;-3.7236,-.2858,0;1.9735,-5.3985,0;2.3155,-4.4588,0;2.6143,-5.0997,0;2.5,.366,0;2.5,1.366,0;3,.866,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;-3.037,-4.3855,0;-3.6798,-3.6194,0;-3.7415,-4.3238,0;.4132,-4.8225,0;

Duplicates CHEMBL5191046_m2_p7;CHEMBL5222243_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191046_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191046_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191046_m2_p7.sdf

Formula	C₁₉H₂₈NO₅
MW	350.43
InChIKey	XEIFZEIKEXPGIA-QFMOZNBNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.2812
PSA	58.43
MR	98.4577
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.33741
PM7_Total_Energy_ev	-4367.90369
PM7_Electronic_Energy_ev	-37066.04883
PM7_Dipole_Debye	10.76619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.908
PM7_LUMO_Energy_ev	-3.387
PM7_COSMO_Area_square_ang	362.41
PM7_COSMO_Volue_cubic_ang	431.02
PM7_Electron_Affinity_ev	3.387
PM7_Ionization_Energy_ev	10.908
PM7_Energy_Gap_ev	7.521
PM7_Global_Hardness_ev	3.7605
PM7_Global_Softness_ev	0.26592208482914503
PM7_Chemical_Potential_ev	-7.1475
PM7_Electronigativity_ev	7.1475
PM7_Back_Donation_Energy_ev	-0.940125
PM7_Electrophilicity_ev	6.792548364579178
OPENEYE_Name	methyl (3~{S})-6,7-dimethoxy-1',3-dimethyl-spiro[isochromane-1,4'-piperidin-1-ium]-3-carboxylate
SMILES	c1c2c(cc(c1OC)OC)C3(CC[NH+](CC3)C)OC(C2)(C(=O)OC)C
Canonical_SMILES	COc1cc2c(cc1OC)C[C@@](O[C@@]12CC[N@H+](CC1)C)(C)C(=O)OC
InChI	1/C19H27NO5/c1-18(17(21)24-5)12-13-10-15(22-3)16(23-4)11-14(13)19(25-18)6-8-20(2)9-7-19/h10-11H,6-9,12H2,1-5H3/p+1/fC19H28NO5/h20H/q+1
InChI_3D	1S/C19H27NO5/c1-18(17(21)24-5)12-13-10-15(22-3)16(23-4)11-14(13)19(25-18)6-8-20(2)9-7-19/h10-11H,6-9,12H2,1-5H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:15,16,17,18,19,9,10,11,12,1,2,8,3,4,5,6,7,14,13,20,21,23,24,25,22/E:(6,7)(8,9)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;;;s9;s10;s4s9s10;s7s8;s14;;;;;s11s12s16;d7;s13s14;s5s17;s6s18;s7s19;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-2.766,-2.3748,0;-1.5,-.866,0;-1,-3.4641,0;.5,-2.5981,0;-.5,-4.3301,0;1,-3.4641,0;-.5,-2.5981,0;-2,-1.7321,0;-3.3406,-.6072,0;2.1445,-4.9287,0;2.5,.866,0;3,-1.7321,0;-3.3584,-4.0024,0;.5,-4.3301,0;-3.7057,-2.0328,0;-1.5,-2.5981,0;1.5,.866,0;2.5,-.866,0;-2.5924,-3.3596,0;-.25,.433,0;1.25,-2.1651,0;-1.9698,-.695,0;-1.4132,-.3736,0;-1.383,-3.7855,0;-1.383,-3.1427,0;.4132,-2.1057,0;.9698,-2.4271,0;-.4132,-4.8225,0;-.9698,-4.5011,0;1.383,-3.1427,0;1.383,-3.7855,0;-3.662,-.9902,0;-3.0192,-.2241,0;-3.7236,-.2858,0;1.9735,-5.3985,0;2.3155,-4.4588,0;2.6143,-5.0997,0;2.5,.366,0;2.5,1.366,0;3,.866,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;-3.037,-4.3855,0;-3.6798,-3.6194,0;-3.7415,-4.3238,0;.4132,-4.8225,0;
Duplicates	CHEMBL5191046_m2_p7;CHEMBL5222243_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191046_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191046_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191046_m2_p7.sdf