CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186347_p7 (2528198)

Formula C₂₀H₃₁N₂O₄

MW 363.48

InChIKey YXMKCWJEXYMJQU-OKROAGPFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 59

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 1.84

logP 2.754

PSA 64.61

MR 104.901

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.98209

PM7_Total_Energy_ev -4420.89911

PM7_Electronic_Energy_ev -40177.52577

PM7_Dipole_Debye 11.55123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.102

PM7_LUMO_Energy_ev -3.027

PM7_COSMO_Area_square_ang 358.56

PM7_COSMO_Volue_cubic_ang 464.08

PM7_Electron_Affinity_ev 3.027

PM7_Ionization_Energy_ev 11.102

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -7.0645

PM7_Electronigativity_ev 7.0645

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 6.1804532817337465

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

SMILES c1cc(c(cc1CN(C(=O)C2CC[NH2+]C2)C3CC3)OCCCOC)OC

Canonical_SMILES COCCCOc1cc(ccc1OC)CN(C(=O)[C@@H]1C[NH2+]CC1)C1CC1

InChI 1/C20H30N2O4/c1-24-10-3-11-26-19-12-15(4-7-18(19)25-2)14-22(17-5-6-17)20(23)16-8-9-21-13-16/h4,7,12,16-17,21H,3,5-6,8-11,13-14H2,1-2H3/p+1/fC20H31N2O4/h21H/q+1

InChI_3D 1S/C20H30N2O4/c1-24-10-3-11-26-19-12-15(4-7-18(19)25-2)14-22(17-5-6-17)20(23)16-8-9-21-13-16/h4,7,12,16-17,21H,3,5-6,8-11,13-14H2,1-2H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:16,15,18,1,8,9,2,10,11,20,19,3,12,17,4,13,14,5,6,7,21,22,23,26,24,25/E:(5,6)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;s10;;s7s10s12;s8s9;;;s4;;s18;s18;s11s12;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;s21;/rC:5.6472,-.996,0;6.6259,-1.2012,0;5.2863,-2.6932,0;4.9758,-1.7371,0;6.9364,-2.1573,0;6.2681,-2.9081,0;2.7127,-.3666,0;2.4621,-3.4077,0;1.4716,-3.5456,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.8471,-2.6168,0;8.5822,-1.6175,0;11.4676,-4.8995,0;3.998,-1.5276,0;8.5332,-4.2753,0;7.5551,-4.0673,0;9.5114,-4.4834,0;.5008,1.5426,0;3.0202,-1.3182,0;3.383,.3755,0;7.9151,-2.3625,0;6.577,-3.8592,0;10.4895,-4.6915,0;5.4928,-.5205,0;6.96,-.8292,0;4.9505,-3.0637,0;2.6158,-3.8835,0;2.904,-3.1738,0;.9826,-3.4414,0;1.4537,-4.0453,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;1.4233,-2.3514,0;8.2097,-1.2839,0;8.9547,-1.951,0;8.9157,-1.245,0;11.5716,-4.4105,0;11.3636,-5.3886,0;11.9566,-5.0036,0;4.1027,-1.0387,0;3.8932,-2.0165,0;8.6373,-3.7863,0;8.4292,-4.7644,0;7.4511,-4.5563,0;7.6592,-3.5782,0;9.6154,-3.9944,0;9.4073,-4.9725,0;.1654,1.9134,0;.835,1.9145,0;

Duplicates CHEMBL5186347_p7;CHEMBL5199179_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186347_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186347_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186347_p7.sdf

Formula	C₂₀H₃₁N₂O₄
MW	363.48
InChIKey	YXMKCWJEXYMJQU-OKROAGPFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	59
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	1.84
logP	2.754
PSA	64.61
MR	104.901
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.98209
PM7_Total_Energy_ev	-4420.89911
PM7_Electronic_Energy_ev	-40177.52577
PM7_Dipole_Debye	11.55123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.102
PM7_LUMO_Energy_ev	-3.027
PM7_COSMO_Area_square_ang	358.56
PM7_COSMO_Volue_cubic_ang	464.08
PM7_Electron_Affinity_ev	3.027
PM7_Ionization_Energy_ev	11.102
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-7.0645
PM7_Electronigativity_ev	7.0645
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	6.1804532817337465
OPENEYE_Name	(3~{S})-~{N}-cyclopropyl-~{N}-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]pyrrolidin-1-ium-3-carboxamide
SMILES	c1cc(c(cc1CN(C(=O)C2CC[NH2+]C2)C3CC3)OCCCOC)OC
Canonical_SMILES	COCCCOc1cc(ccc1OC)CN(C(=O)[C@@H]1C[NH2+]CC1)C1CC1
InChI	1/C20H30N2O4/c1-24-10-3-11-26-19-12-15(4-7-18(19)25-2)14-22(17-5-6-17)20(23)16-8-9-21-13-16/h4,7,12,16-17,21H,3,5-6,8-11,13-14H2,1-2H3/p+1/fC20H31N2O4/h21H/q+1
InChI_3D	1S/C20H30N2O4/c1-24-10-3-11-26-19-12-15(4-7-18(19)25-2)14-22(17-5-6-17)20(23)16-8-9-21-13-16/h4,7,12,16-17,21H,3,5-6,8-11,13-14H2,1-2H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:16,15,18,1,8,9,2,10,11,20,19,3,12,17,4,13,14,5,6,7,21,22,23,26,24,25/E:(5,6)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;s10;;s7s10s12;s8s9;;;s4;;s18;s18;s11s12;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;s21;/rC:5.6472,-.996,0;6.6259,-1.2012,0;5.2863,-2.6932,0;4.9758,-1.7371,0;6.9364,-2.1573,0;6.2681,-2.9081,0;2.7127,-.3666,0;2.4621,-3.4077,0;1.4716,-3.5456,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.8471,-2.6168,0;8.5822,-1.6175,0;11.4676,-4.8995,0;3.998,-1.5276,0;8.5332,-4.2753,0;7.5551,-4.0673,0;9.5114,-4.4834,0;.5008,1.5426,0;3.0202,-1.3182,0;3.383,.3755,0;7.9151,-2.3625,0;6.577,-3.8592,0;10.4895,-4.6915,0;5.4928,-.5205,0;6.96,-.8292,0;4.9505,-3.0637,0;2.6158,-3.8835,0;2.904,-3.1738,0;.9826,-3.4414,0;1.4537,-4.0453,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;1.4233,-2.3514,0;8.2097,-1.2839,0;8.9547,-1.951,0;8.9157,-1.245,0;11.5716,-4.4105,0;11.3636,-5.3886,0;11.9566,-5.0036,0;4.1027,-1.0387,0;3.8932,-2.0165,0;8.6373,-3.7863,0;8.4292,-4.7644,0;7.4511,-4.5563,0;7.6592,-3.5782,0;9.6154,-3.9944,0;9.4073,-4.9725,0;.1654,1.9134,0;.835,1.9145,0;
Duplicates	CHEMBL5186347_p7;CHEMBL5199179_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186347_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186347_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186347_p7.sdf