CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185263_p7 (2527027)

Formula C₂₁H₃₃N₂O₄

MW 377.5

InChIKey KJTANWCXDGQBBZ-CJWLDVKGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.1441

PSA 64.61

MR 109.708

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.11652

PM7_Total_Energy_ev -4570.6571

PM7_Electronic_Energy_ev -41969.58295

PM7_Dipole_Debye 16.92857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.728

PM7_LUMO_Energy_ev -3.417

PM7_COSMO_Area_square_ang 385.07

PM7_COSMO_Volue_cubic_ang 493.84

PM7_Electron_Affinity_ev 3.417

PM7_Ionization_Energy_ev 10.728

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -7.0725

PM7_Electronigativity_ev 7.0725

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 6.841780365203118

OPENEYE_Name (3~{S})-~{N}-cyclopropyl-~{N}-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]piperidin-1-ium-3-carboxamide

SMILES c1cc(c(cc1CN(C(=O)C2CCC[NH2+]C2)C3CC3)OCCCOC)OC

Canonical_SMILES COCCCOc1cc(ccc1OC)CN(C(=O)[C@H]1CCC[NH2+]C1)C1CC1

InChI 1/C21H32N2O4/c1-25-11-4-12-27-20-13-16(6-9-19(20)26-2)15-23(18-7-8-18)21(24)17-5-3-10-22-14-17/h6,9,13,17-18,22H,3-5,7-8,10-12,14-15H2,1-2H3/p+1/fC21H33N2O4/h22H/q+1

InChI_3D 1S/C21H32N2O4/c1-25-11-4-12-27-20-13-16(6-9-19(20)26-2)15-23(18-7-8-18)21(24)17-5-3-10-22-14-17/h6,9,13,17-18,22H,3-5,7-8,10-12,14-15H2,1-2H3/p+1/t17-/m0/s1

AuxInfo 1/1/N:17,16,8,19,9,1,10,11,2,12,21,20,3,13,18,4,14,15,5,6,7,22,23,24,27,25,26/E:(7,8)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;s10;s8;;s7s9s13;s10s11;;;s4;;s19;s19;s12s13;s7s15s18;d7;s5s16;s6s20;s17s21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:3.1883,-2.6133,0;2.8495,-3.5542,0;1.5576,-2.0207,0;2.5474,-1.8457,0;1.8597,-3.7292,0;1.2087,-2.9634,0;2.5912,.7997,0;-.8675,.4975,0;;4.9587,1.3372,0;5.8244,.8366,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.957,.3353,0;2.1663,-5.4339,0;-3.2788,-3.9925,0;2.8903,-.9063,0;-.4592,-5.0172,0;-.1176,-4.0773,0;-1.3991,-4.6756,0;0,2.0104,0;3.2333,.0331,0;2.9341,1.7391,0;1.5209,-4.6701,0;.2239,-3.1375,0;-2.3389,-4.3341,0;3.6807,-2.5262,0;3.1716,-3.9366,0;1.2371,-1.6369,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;5.1301,1.8068,0;4.4664,1.4246,0;6.1458,.4536,0;6.1459,1.2196,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;5.1279,-.1346,0;1.7844,-5.7566,0;2.5482,-5.1112,0;2.489,-5.8158,0;-3.4496,-4.4624,0;-3.108,-3.5226,0;-3.7487,-3.8217,0;2.4206,-.7348,0;3.36,-1.0778,0;-.63,-5.4871,0;.0107,-5.188,0;-.5876,-3.9066,0;.3523,-4.2481,0;-1.5698,-5.1456,0;-1.2283,-4.2057,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates CHEMBL5185263_p7;CHEMBL5205574_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185263_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185263_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185263_p7.sdf

Formula	C₂₁H₃₃N₂O₄
MW	377.5
InChIKey	KJTANWCXDGQBBZ-CJWLDVKGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.1441
PSA	64.61
MR	109.708
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.11652
PM7_Total_Energy_ev	-4570.6571
PM7_Electronic_Energy_ev	-41969.58295
PM7_Dipole_Debye	16.92857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.728
PM7_LUMO_Energy_ev	-3.417
PM7_COSMO_Area_square_ang	385.07
PM7_COSMO_Volue_cubic_ang	493.84
PM7_Electron_Affinity_ev	3.417
PM7_Ionization_Energy_ev	10.728
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-7.0725
PM7_Electronigativity_ev	7.0725
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	6.841780365203118
OPENEYE_Name	(3~{S})-~{N}-cyclopropyl-~{N}-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]piperidin-1-ium-3-carboxamide
SMILES	c1cc(c(cc1CN(C(=O)C2CCC[NH2+]C2)C3CC3)OCCCOC)OC
Canonical_SMILES	COCCCOc1cc(ccc1OC)CN(C(=O)[C@H]1CCC[NH2+]C1)C1CC1
InChI	1/C21H32N2O4/c1-25-11-4-12-27-20-13-16(6-9-19(20)26-2)15-23(18-7-8-18)21(24)17-5-3-10-22-14-17/h6,9,13,17-18,22H,3-5,7-8,10-12,14-15H2,1-2H3/p+1/fC21H33N2O4/h22H/q+1
InChI_3D	1S/C21H32N2O4/c1-25-11-4-12-27-20-13-16(6-9-19(20)26-2)15-23(18-7-8-18)21(24)17-5-3-10-22-14-17/h6,9,13,17-18,22H,3-5,7-8,10-12,14-15H2,1-2H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:17,16,8,19,9,1,10,11,2,12,21,20,3,13,18,4,14,15,5,6,7,22,23,24,27,25,26/E:(7,8)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;s10;s8;;s7s9s13;s10s11;;;s4;;s19;s19;s12s13;s7s15s18;d7;s5s16;s6s20;s17s21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:3.1883,-2.6133,0;2.8495,-3.5542,0;1.5576,-2.0207,0;2.5474,-1.8457,0;1.8597,-3.7292,0;1.2087,-2.9634,0;2.5912,.7997,0;-.8675,.4975,0;;4.9587,1.3372,0;5.8244,.8366,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.957,.3353,0;2.1663,-5.4339,0;-3.2788,-3.9925,0;2.8903,-.9063,0;-.4592,-5.0172,0;-.1176,-4.0773,0;-1.3991,-4.6756,0;0,2.0104,0;3.2333,.0331,0;2.9341,1.7391,0;1.5209,-4.6701,0;.2239,-3.1375,0;-2.3389,-4.3341,0;3.6807,-2.5262,0;3.1716,-3.9366,0;1.2371,-1.6369,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;5.1301,1.8068,0;4.4664,1.4246,0;6.1458,.4536,0;6.1459,1.2196,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;5.1279,-.1346,0;1.7844,-5.7566,0;2.5482,-5.1112,0;2.489,-5.8158,0;-3.4496,-4.4624,0;-3.108,-3.5226,0;-3.7487,-3.8217,0;2.4206,-.7348,0;3.36,-1.0778,0;-.63,-5.4871,0;.0107,-5.188,0;-.5876,-3.9066,0;.3523,-4.2481,0;-1.5698,-5.1456,0;-1.2283,-4.2057,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	CHEMBL5185263_p7;CHEMBL5205574_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185263_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185263_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185263_p7.sdf