CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187637_s0_p7 (2529560)

Formula C₂₀H₃₂N₃O₄

MW 378.49

InChIKey GSGUHXFRDKAYNF-GPISTKLKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.0347

PSA 76.64

MR 111.618

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.86005

PM7_Total_Energy_ev -4620.21725

PM7_Electronic_Energy_ev -42861.75538

PM7_Dipole_Debye 11.33037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.038

PM7_LUMO_Energy_ev -3.282

PM7_COSMO_Area_square_ang 368.69

PM7_COSMO_Volue_cubic_ang 488.59

PM7_Electron_Affinity_ev 3.282

PM7_Ionization_Energy_ev 11.038

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -7.16

PM7_Electronigativity_ev 7.16

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 6.609798865394533

OPENEYE_Name (2~{R})-~{N}-cyclopropyl-~{N}-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]piperazin-1-ium-2-carboxamide

SMILES c1cc(c(cc1CN(C(=O)C2CNCC[NH2+]2)C3CC3)OCCCOC)OC

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

InChI 1/C20H31N3O4/c1-25-10-3-11-27-19-12-15(4-7-18(19)26-2)14-23(16-5-6-16)20(24)17-13-21-8-9-22-17/h4,7,12,16-17,21-22H,3,5-6,8-11,13-14H2,1-2H3/p+1/fC20H32N3O4/h22H/q+1

InChI_3D 1S/C20H31N3O4/c1-25-10-3-11-27-19-12-15(4-7-18(19)26-2)14-23(16-5-6-16)20(24)17-13-21-8-9-22-17/h4,7,12,16-17,21-22H,3,5-6,8-11,13-14H2,1-2H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:16,15,18,1,8,9,2,10,11,20,19,3,12,17,4,14,13,5,6,7,21,22,23,24,27,25,26/E:(5,6)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;s10;;s7s12;s8s9;;;s4;;s18;s18;s10s12;s11s13;s7s14s17;d7;s5s15;s6s19;s16s20;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;/rC:4.2605,.3412,0;4.897,-.4302,0;5.5956,1.4494,0;4.6048,1.2801,0;5.8879,-.2609,0;6.2422,.6798,0;2.3397,2.6472,0;3.0646,4.9641,0;3.9324,5.4611,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.93,4.4592,0;6.1745,-1.969,0;10.4215,-2.999,0;3.965,2.0486,0;8.5053,-.6907,0;7.8666,.0787,0;9.1441,-1.4601,0;.8674,-.4976,0;.8674,1.5126,0;3.3251,2.8171,0;1.6998,3.4158,0;6.5243,-1.0322,0;7.2279,.8482,0;9.7828,-2.2296,0;3.7677,.257,0;4.7228,-.8988,0;5.7678,1.9188,0;2.7447,5.3484,0;2.7416,4.5825,0;4.4251,5.5466,0;3.7629,5.9315,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;4.4221,4.3709,0;5.7061,-1.7941,0;6.6429,-2.1439,0;5.9996,-2.4374,0;10.0368,-3.3184,0;10.8062,-2.6797,0;10.7408,-3.3838,0;3.5807,1.7287,0;4.3492,2.3685,0;8.1206,-1.0101,0;8.8901,-.3713,0;8.2513,.3981,0;7.4819,-.2406,0;8.7593,-1.7795,0;9.5288,-1.1408,0;.8674,-.9976,0;.5453,1.895,0;1.1895,1.895,0;

Duplicates CHEMBL5187637_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187637_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187637_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187637_s0_p7.sdf

Formula	C₂₀H₃₂N₃O₄
MW	378.49
InChIKey	GSGUHXFRDKAYNF-GPISTKLKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.0347
PSA	76.64
MR	111.618
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.86005
PM7_Total_Energy_ev	-4620.21725
PM7_Electronic_Energy_ev	-42861.75538
PM7_Dipole_Debye	11.33037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.038
PM7_LUMO_Energy_ev	-3.282
PM7_COSMO_Area_square_ang	368.69
PM7_COSMO_Volue_cubic_ang	488.59
PM7_Electron_Affinity_ev	3.282
PM7_Ionization_Energy_ev	11.038
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-7.16
PM7_Electronigativity_ev	7.16
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	6.609798865394533
OPENEYE_Name	(2~{R})-~{N}-cyclopropyl-~{N}-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]piperazin-1-ium-2-carboxamide
SMILES	c1cc(c(cc1CN(C(=O)C2CNCC[NH2+]2)C3CC3)OCCCOC)OC
Canonical_SMILES	COCCCOc1cc(ccc1OC)CN(C(=O)[C@H]1CNCC[NH2+]1)C1CC1
InChI	1/C20H31N3O4/c1-25-10-3-11-27-19-12-15(4-7-18(19)26-2)14-23(16-5-6-16)20(24)17-13-21-8-9-22-17/h4,7,12,16-17,21-22H,3,5-6,8-11,13-14H2,1-2H3/p+1/fC20H32N3O4/h22H/q+1
InChI_3D	1S/C20H31N3O4/c1-25-10-3-11-27-19-12-15(4-7-18(19)26-2)14-23(16-5-6-16)20(24)17-13-21-8-9-22-17/h4,7,12,16-17,21-22H,3,5-6,8-11,13-14H2,1-2H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:16,15,18,1,8,9,2,10,11,20,19,3,12,17,4,14,13,5,6,7,21,22,23,24,27,25,26/E:(5,6)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;s10;;s7s12;s8s9;;;s4;;s18;s18;s10s12;s11s13;s7s14s17;d7;s5s15;s6s19;s16s20;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;/rC:4.2605,.3412,0;4.897,-.4302,0;5.5956,1.4494,0;4.6048,1.2801,0;5.8879,-.2609,0;6.2422,.6798,0;2.3397,2.6472,0;3.0646,4.9641,0;3.9324,5.4611,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.93,4.4592,0;6.1745,-1.969,0;10.4215,-2.999,0;3.965,2.0486,0;8.5053,-.6907,0;7.8666,.0787,0;9.1441,-1.4601,0;.8674,-.4976,0;.8674,1.5126,0;3.3251,2.8171,0;1.6998,3.4158,0;6.5243,-1.0322,0;7.2279,.8482,0;9.7828,-2.2296,0;3.7677,.257,0;4.7228,-.8988,0;5.7678,1.9188,0;2.7447,5.3484,0;2.7416,4.5825,0;4.4251,5.5466,0;3.7629,5.9315,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;4.4221,4.3709,0;5.7061,-1.7941,0;6.6429,-2.1439,0;5.9996,-2.4374,0;10.0368,-3.3184,0;10.8062,-2.6797,0;10.7408,-3.3838,0;3.5807,1.7287,0;4.3492,2.3685,0;8.1206,-1.0101,0;8.8901,-.3713,0;8.2513,.3981,0;7.4819,-.2406,0;8.7593,-1.7795,0;9.5288,-1.1408,0;.8674,-.9976,0;.5453,1.895,0;1.1895,1.895,0;
Duplicates	CHEMBL5187637_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187637_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187637_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187637_s0_p7.sdf