CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190072_p0_t1 (2532247)

Formula C₁₈H₂₃N₂O₄

MW 331.39

InChIKey UEAMDPMONHGIIR-UYWOICDINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.5283

PSA 68.29

MR 94.6327

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.34148

PM7_Total_Energy_ev -4067.14291

PM7_Electronic_Energy_ev -31845.90176

PM7_Dipole_Debye 4.23964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.948

PM7_LUMO_Energy_ev -3.852

PM7_COSMO_Area_square_ang 345.22

PM7_COSMO_Volue_cubic_ang 391.61

PM7_Electron_Affinity_ev 3.852

PM7_Ionization_Energy_ev 10.948

PM7_Energy_Gap_ev 7.096

PM7_Global_Hardness_ev 3.548

PM7_Global_Softness_ev 0.2818489289740699

PM7_Chemical_Potential_ev -7.4

PM7_Electronigativity_ev 7.4

PM7_Back_Donation_Energy_ev -0.887

PM7_Electrophilicity_ev 7.717023675310034

OPENEYE_Name 1-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]pyrrole-2,5-diol

SMILES c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)n4c(ccc4O)O

Canonical_SMILES Oc1ccc(n1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2)O

InChI 1/C18H22N2O4/c21-17-7-8-18(22)20(17)13-4-3-9-19(10-13)11-14-12-23-15-5-1-2-6-16(15)24-14/h1-2,5-8,13-14,21-22H,3-4,9-12H2/p+1/fC18H23N2O4/h19H/q+1

InChI_3D 1S/C18H22N2O4/c21-17-7-8-18(22)20(17)13-4-3-9-19(10-13)11-14-12-23-15-5-1-2-6-16(15)24-14/h1-2,5-8,13-14,21-22H,3-4,9-12H2/p+1/t13-,14-/m0/s1

AuxInfo 1/1/N:1,2,11,12,3,4,5,6,13,14,18,15,16,17,7,8,9,10,20,19,23,24,21,22/E:(7,8)(17,18)(21,22)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;;s11;s11;;;s12s14;s15;s17;s9s10s16;s13s14s18;s7s15;s8s17;s9;s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s20;s23;s24;/rC:-5.8628,4.4324,0;-5.5165,3.4883,0;-5.2229,5.2081,0;-4.5302,3.3198,0;4.1968,.5704,0;4.0253,1.5571,0;-4.2333,5.0303,0;-3.8857,4.0866,0;3.3115,.1055,0;3.0342,1.7014,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.6026,5.6308,0;.8675,.4975,0;-2.255,4.6871,0;-1.1275,3.3488,0;2.5912,.7997,0;0,2.0104,0;-3.5953,5.804,0;-2.9001,3.9167,0;3.1703,-.8845,0;2.5682,2.5861,0;-6.3557,4.5166,0;-5.8363,3.104,0;-5.3952,5.6775,0;-4.3582,2.8504,0;4.6453,.3495,0;4.374,1.9155,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.6039,6.1308,0;-2.1105,5.7192,0;1.0376,.0273,0;-1.8227,4.9384,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;3.5636,-1.1932,0;2.8348,3.0091,0;

Duplicates CHEMBL5190072_p0_t1;CHEMBL5190072_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190072_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190072_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190072_p0_t1.sdf

Formula	C₁₈H₂₃N₂O₄
MW	331.39
InChIKey	UEAMDPMONHGIIR-UYWOICDINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.5283
PSA	68.29
MR	94.6327
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.34148
PM7_Total_Energy_ev	-4067.14291
PM7_Electronic_Energy_ev	-31845.90176
PM7_Dipole_Debye	4.23964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.948
PM7_LUMO_Energy_ev	-3.852
PM7_COSMO_Area_square_ang	345.22
PM7_COSMO_Volue_cubic_ang	391.61
PM7_Electron_Affinity_ev	3.852
PM7_Ionization_Energy_ev	10.948
PM7_Energy_Gap_ev	7.096
PM7_Global_Hardness_ev	3.548
PM7_Global_Softness_ev	0.2818489289740699
PM7_Chemical_Potential_ev	-7.4
PM7_Electronigativity_ev	7.4
PM7_Back_Donation_Energy_ev	-0.887
PM7_Electrophilicity_ev	7.717023675310034
OPENEYE_Name	1-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]pyrrole-2,5-diol
SMILES	c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)n4c(ccc4O)O
Canonical_SMILES	Oc1ccc(n1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2)O
InChI	1/C18H22N2O4/c21-17-7-8-18(22)20(17)13-4-3-9-19(10-13)11-14-12-23-15-5-1-2-6-16(15)24-14/h1-2,5-8,13-14,21-22H,3-4,9-12H2/p+1/fC18H23N2O4/h19H/q+1
InChI_3D	1S/C18H22N2O4/c21-17-7-8-18(22)20(17)13-4-3-9-19(10-13)11-14-12-23-15-5-1-2-6-16(15)24-14/h1-2,5-8,13-14,21-22H,3-4,9-12H2/p+1/t13-,14-/m0/s1
AuxInfo	1/1/N:1,2,11,12,3,4,5,6,13,14,18,15,16,17,7,8,9,10,20,19,23,24,21,22/E:(7,8)(17,18)(21,22)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;;s11;s11;;;s12s14;s15;s17;s9s10s16;s13s14s18;s7s15;s8s17;s9;s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s20;s23;s24;/rC:-5.8628,4.4324,0;-5.5165,3.4883,0;-5.2229,5.2081,0;-4.5302,3.3198,0;4.1968,.5704,0;4.0253,1.5571,0;-4.2333,5.0303,0;-3.8857,4.0866,0;3.3115,.1055,0;3.0342,1.7014,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.6026,5.6308,0;.8675,.4975,0;-2.255,4.6871,0;-1.1275,3.3488,0;2.5912,.7997,0;0,2.0104,0;-3.5953,5.804,0;-2.9001,3.9167,0;3.1703,-.8845,0;2.5682,2.5861,0;-6.3557,4.5166,0;-5.8363,3.104,0;-5.3952,5.6775,0;-4.3582,2.8504,0;4.6453,.3495,0;4.374,1.9155,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.6039,6.1308,0;-2.1105,5.7192,0;1.0376,.0273,0;-1.8227,4.9384,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;3.5636,-1.1932,0;2.8348,3.0091,0;
Duplicates	CHEMBL5190072_p0_t1;CHEMBL5190072_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190072_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190072_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190072_p0_t1.sdf