CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198031_p7 (2540936)

Formula C₁₇H₂₄N₃O₃

MW 318.4

InChIKey KUQFYCZYMJZIIK-SOJIDXQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 1.7348

PSA 55.24

MR 98.2374

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.01859

PM7_Total_Energy_ev -3849.63695

PM7_Electronic_Energy_ev -30213.86671

PM7_Dipole_Debye 12.01623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.353

PM7_LUMO_Energy_ev -3.972

PM7_COSMO_Area_square_ang 336.49

PM7_COSMO_Volue_cubic_ang 384.64

PM7_Electron_Affinity_ev 3.972

PM7_Ionization_Energy_ev 11.353

PM7_Energy_Gap_ev 7.381

PM7_Global_Hardness_ev 3.6905

PM7_Global_Softness_ev 0.27096599376778213

PM7_Chemical_Potential_ev -7.6625

PM7_Electronigativity_ev 7.6625

PM7_Back_Donation_Energy_ev -0.922625

PM7_Electrophilicity_ev 7.954735977509823

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

SMILES c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)N4C(=O)NCC4

Canonical_SMILES O=C1NCCN1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2

InChI 1/C17H23N3O3/c21-17-18-7-9-20(17)13-4-3-8-19(10-13)11-14-12-22-15-5-1-2-6-16(15)23-14/h1-2,5-6,13-14H,3-4,7-12H2,(H,18,21)/p+1/fC17H24N3O3/h18-19H/q+1

InChI_3D 1S/C17H23N3O3/c21-17-18-7-9-20(17)13-4-3-8-19(10-13)11-14-12-22-15-5-1-2-6-16(15)23-14/h1-2,5-6,13-14H,3-4,7-12H2,(H,18,21)/p+1/t13-,14-/m0/s1

AuxInfo 1/1/N:1,2,8,9,3,4,11,10,12,13,17,14,15,16,5,6,7,18,20,19,21,22,23/F:m/rA:47cCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;s11;;;s9s13;s14;s16;s7s11;s7s12s15;s10s13s17;d7;s5s14;s6s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s20;/rC:-5.8628,4.4324,0;-5.5165,3.4883,0;-5.2229,5.2081,0;-4.5302,3.3198,0;-4.2333,5.0303,0;-3.8857,4.0866,0;3.0341,1.7012,0;-.8675,.4975,0;;-.8675,1.5027,0;4.1968,.5705,0;3.3114,.1056,0;.8675,1.5027,0;-2.6026,5.6308,0;.8675,.4975,0;-2.255,4.6871,0;-1.1275,3.3488,0;4.0253,1.5571,0;2.5912,.7997,0;0,2.0104,0;2.568,2.586,0;-3.5953,5.804,0;-2.9001,3.9167,0;-6.3557,4.5166,0;-5.8363,3.104,0;-5.3952,5.6775,0;-4.3582,2.8504,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.6778,.7067,0;4.3821,.1061,0;3.5897,-.3098,0;2.928,-.2154,0;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;4.374,1.9155,0;.3221,2.3928,0;

Duplicates CHEMBL5198031_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198031_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198031_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198031_p7.sdf

Formula	C₁₇H₂₄N₃O₃
MW	318.4
InChIKey	KUQFYCZYMJZIIK-SOJIDXQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	1.7348
PSA	55.24
MR	98.2374
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.01859
PM7_Total_Energy_ev	-3849.63695
PM7_Electronic_Energy_ev	-30213.86671
PM7_Dipole_Debye	12.01623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.353
PM7_LUMO_Energy_ev	-3.972
PM7_COSMO_Area_square_ang	336.49
PM7_COSMO_Volue_cubic_ang	384.64
PM7_Electron_Affinity_ev	3.972
PM7_Ionization_Energy_ev	11.353
PM7_Energy_Gap_ev	7.381
PM7_Global_Hardness_ev	3.6905
PM7_Global_Softness_ev	0.27096599376778213
PM7_Chemical_Potential_ev	-7.6625
PM7_Electronigativity_ev	7.6625
PM7_Back_Donation_Energy_ev	-0.922625
PM7_Electrophilicity_ev	7.954735977509823
OPENEYE_Name	1-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]imidazolidin-2-one
SMILES	c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)N4C(=O)NCC4
Canonical_SMILES	O=C1NCCN1[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2
InChI	1/C17H23N3O3/c21-17-18-7-9-20(17)13-4-3-8-19(10-13)11-14-12-22-15-5-1-2-6-16(15)23-14/h1-2,5-6,13-14H,3-4,7-12H2,(H,18,21)/p+1/fC17H24N3O3/h18-19H/q+1
InChI_3D	1S/C17H23N3O3/c21-17-18-7-9-20(17)13-4-3-8-19(10-13)11-14-12-22-15-5-1-2-6-16(15)23-14/h1-2,5-6,13-14H,3-4,7-12H2,(H,18,21)/p+1/t13-,14-/m0/s1
AuxInfo	1/1/N:1,2,8,9,3,4,11,10,12,13,17,14,15,16,5,6,7,18,20,19,21,22,23/F:m/rA:47cCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;s11;;;s9s13;s14;s16;s7s11;s7s12s15;s10s13s17;d7;s5s14;s6s16;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s20;/rC:-5.8628,4.4324,0;-5.5165,3.4883,0;-5.2229,5.2081,0;-4.5302,3.3198,0;-4.2333,5.0303,0;-3.8857,4.0866,0;3.0341,1.7012,0;-.8675,.4975,0;;-.8675,1.5027,0;4.1968,.5705,0;3.3114,.1056,0;.8675,1.5027,0;-2.6026,5.6308,0;.8675,.4975,0;-2.255,4.6871,0;-1.1275,3.3488,0;4.0253,1.5571,0;2.5912,.7997,0;0,2.0104,0;2.568,2.586,0;-3.5953,5.804,0;-2.9001,3.9167,0;-6.3557,4.5166,0;-5.8363,3.104,0;-5.3952,5.6775,0;-4.3582,2.8504,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.6778,.7067,0;4.3821,.1061,0;3.5897,-.3098,0;2.928,-.2154,0;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;4.374,1.9155,0;.3221,2.3928,0;
Duplicates	CHEMBL5198031_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198031_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198031_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198031_p7.sdf