CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192023_p7 (2534379)

Formula C₂₁H₃₁N₄O₄

MW 403.5

InChIKey IFNJWQWFUYFOLA-VPTXQRBTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 1.1445

PSA 66.76

MR 120.656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.1581

PM7_Total_Energy_ev -4917.07524

PM7_Electronic_Energy_ev -42942.42036

PM7_Dipole_Debye 10.14295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.115

PM7_LUMO_Energy_ev -3.791

PM7_COSMO_Area_square_ang 423.64

PM7_COSMO_Volue_cubic_ang 491.06

PM7_Electron_Affinity_ev 3.791

PM7_Ionization_Energy_ev 11.115

PM7_Energy_Gap_ev 7.324

PM7_Global_Hardness_ev 3.662

PM7_Global_Softness_ev 0.2730748225013654

PM7_Chemical_Potential_ev -7.453

PM7_Electronigativity_ev 7.453

PM7_Back_Donation_Energy_ev -0.9155

PM7_Electrophilicity_ev 7.584272119060623

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

SMILES c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)N4C(=O)N(CC4)CC(=O)N(C)C

Canonical_SMILES O=C(N(C)C)CN1CCN(C1=O)[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2

InChI 1/C21H30N4O4/c1-22(2)20(26)14-24-10-11-25(21(24)27)16-6-5-9-23(12-16)13-17-15-28-18-7-3-4-8-19(18)29-17/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3/p+1/fC21H31N4O4/h23H/q+1

InChI_3D 1S/C21H30N4O4/c1-22(2)20(26)14-24-10-11-25(21(24)27)16-6-5-9-23(12-16)13-17-15-28-18-7-3-4-8-19(18)29-17/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3/p+1/t16-,17-/m0/s1

AuxInfo 1/1/N:18,19,1,2,9,10,3,4,11,13,12,14,21,20,15,16,17,5,6,8,7,25,24,23,22,27,26,28,29/E:(1,2)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;;s12;;;s10s14;s15;;;s8;s17;s7s12s16;s7s13s20;s11s14s21;s8s18s19;d7;d8;s5s15;s6s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/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;3.0301,1.7001,0;5.4191,2.9921,0;-.8675,.4975,0;;-.8675,1.5027,0;3.3101,.1026,0;4.1928,.5725,0;.8675,1.5027,0;-2.6026,5.6308,0;.8675,.4975,0;-2.255,4.6871,0;6.6607,1.7844,0;7.0858,3.4635,0;4.7218,2.2753,0;-1.1275,3.3488,0;2.5912,.7997,0;4.0246,1.5585,0;0,2.0104,0;6.3885,2.7467,0;2.5614,2.5834,0;5.147,3.9544,0;-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;2.9267,-.2184,0;3.5895,-.312,0;4.3794,.1087,0;4.6739,.7087,0;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;6.1795,1.6484,0;7.1418,1.9205,0;6.7967,1.3033,0;7.4442,3.1149,0;6.7274,3.8121,0;7.4344,3.8219,0;4.3634,2.624,0;5.0802,1.9267,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5192023_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192023_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192023_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192023_p7.sdf

Formula	C₂₁H₃₁N₄O₄
MW	403.5
InChIKey	IFNJWQWFUYFOLA-VPTXQRBTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	1.1445
PSA	66.76
MR	120.656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.1581
PM7_Total_Energy_ev	-4917.07524
PM7_Electronic_Energy_ev	-42942.42036
PM7_Dipole_Debye	10.14295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.115
PM7_LUMO_Energy_ev	-3.791
PM7_COSMO_Area_square_ang	423.64
PM7_COSMO_Volue_cubic_ang	491.06
PM7_Electron_Affinity_ev	3.791
PM7_Ionization_Energy_ev	11.115
PM7_Energy_Gap_ev	7.324
PM7_Global_Hardness_ev	3.662
PM7_Global_Softness_ev	0.2730748225013654
PM7_Chemical_Potential_ev	-7.453
PM7_Electronigativity_ev	7.453
PM7_Back_Donation_Energy_ev	-0.9155
PM7_Electrophilicity_ev	7.584272119060623
OPENEYE_Name	2-[3-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]-2-oxo-imidazolidin-1-yl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1ccc2c(c1)OCC(O2)C[NH+]3CCCC(C3)N4C(=O)N(CC4)CC(=O)N(C)C
Canonical_SMILES	O=C(N(C)C)CN1CCN(C1=O)[C@H]1CCC[N@H+](C1)C[C@H]1COc2c(O1)cccc2
InChI	1/C21H30N4O4/c1-22(2)20(26)14-24-10-11-25(21(24)27)16-6-5-9-23(12-16)13-17-15-28-18-7-3-4-8-19(18)29-17/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3/p+1/fC21H31N4O4/h23H/q+1
InChI_3D	1S/C21H30N4O4/c1-22(2)20(26)14-24-10-11-25(21(24)27)16-6-5-9-23(12-16)13-17-15-28-18-7-3-4-8-19(18)29-17/h3-4,7-8,16-17H,5-6,9-15H2,1-2H3/p+1/t16-,17-/m0/s1
AuxInfo	1/1/N:18,19,1,2,9,10,3,4,11,13,12,14,21,20,15,16,17,5,6,8,7,25,24,23,22,27,26,28,29/E:(1,2)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;;s12;;;s10s14;s15;;;s8;s17;s7s12s16;s7s13s20;s11s14s21;s8s18s19;d7;d8;s5s15;s6s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/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;3.0301,1.7001,0;5.4191,2.9921,0;-.8675,.4975,0;;-.8675,1.5027,0;3.3101,.1026,0;4.1928,.5725,0;.8675,1.5027,0;-2.6026,5.6308,0;.8675,.4975,0;-2.255,4.6871,0;6.6607,1.7844,0;7.0858,3.4635,0;4.7218,2.2753,0;-1.1275,3.3488,0;2.5912,.7997,0;4.0246,1.5585,0;0,2.0104,0;6.3885,2.7467,0;2.5614,2.5834,0;5.147,3.9544,0;-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;2.9267,-.2184,0;3.5895,-.312,0;4.3794,.1087,0;4.6739,.7087,0;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;6.1795,1.6484,0;7.1418,1.9205,0;6.7967,1.3033,0;7.4442,3.1149,0;6.7274,3.8121,0;7.4344,3.8219,0;4.3634,2.624,0;5.0802,1.9267,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5192023_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192023_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192023_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192023_p7.sdf