CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196661_p7 (2539475)

Formula C₂₈H₃₂N₃O₃

MW 458.58

InChIKey GPGARZVRARJGGJ-RGNPLHIMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 4.8325

PSA 73.73

MR 136.102

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.14532

PM7_Total_Energy_ev -5308.69607

PM7_Electronic_Energy_ev -54569.32995

PM7_Dipole_Debye 7.53837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.097

PM7_LUMO_Energy_ev -4.809

PM7_COSMO_Area_square_ang 413.08

PM7_COSMO_Volue_cubic_ang 581.46

PM7_Electron_Affinity_ev 4.809

PM7_Ionization_Energy_ev 11.097

PM7_Energy_Gap_ev 6.288

PM7_Global_Hardness_ev 3.144

PM7_Global_Softness_ev 0.31806615776081426

PM7_Chemical_Potential_ev -7.953

PM7_Electronigativity_ev 7.953

PM7_Back_Donation_Energy_ev -0.786

PM7_Electrophilicity_ev 10.058875477099237

OPENEYE_Name (~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[3-(1,2,3,4-tetrahydroacridin-10-ium-9-ylamino)propyl]pent-2-enamide

SMILES c1ccc2c(c1)c(c3c([nH+]2)CCCC3)NCCCNC(=O)C=CCCc4ccc5c(c4)OCO5

Canonical_SMILES O=C(/C=C/CCc1ccc2c(c1)OCO2)NCCCNc1c2CCCCc2[nH+]c2c1cccc2

InChI 1/C28H31N3O3/c32-27(13-6-1-8-20-14-15-25-26(18-20)34-19-33-25)29-16-7-17-30-28-21-9-2-4-11-23(21)31-24-12-5-3-10-22(24)28/h2,4,6,9,11,13-15,18H,1,3,5,7-8,10,12,16-17,19H2,(H,29,32)(H,30,31)/p+1/fC28H32N3O3/h29-31H/q+1

InChI_3D 1S/C28H31N3O3/c32-27(13-6-1-8-20-14-15-25-26(18-20)34-19-33-25)29-16-7-17-30-28-21-9-2-4-11-23(21)31-24-12-5-3-10-22(24)28/h2,4,6,9,11,13-15,18H,1,3,5,7-8,10,12,16-17,19H2,(H,29,32)(H,30,31)/p+1/b13-6+

AuxInfo 1/1/N:25,1,21,2,22,17,26,24,3,19,5,20,16,4,6,28,27,7,23,10,8,9,11,15,13,14,18,12,31,30,29,32,33,34/F:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;;s4d7;d5s8;s8d9;s6;s7d13;s9;;w16;s16;s9;s15;s19;s20s21;;s10;s17s24;;s26;s26;s11d15;s12s27;s18s28;d18;s13s23;s14s23;s1;s2;s3;s4;s5;s6;s7;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;s29;/rC:;0,-1.0057,0;.8679,.5079,0;-5.2181,7.7342,0;.8679,-1.5033,0;-6.0926,8.2308,0;-4.3518,9.2388,0;1.7358,0,0;3.4735,.0022,0;-4.3477,8.2382,0;1.7371,-1.0057,0;2.6012,.5067,0;-6.088,9.2365,0;-5.2165,9.7411,0;3.4738,-1.0059,0;-1.7429,5.7451,0;-1.7456,6.7451,0;-.8756,5.2474,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;-6.4288,10.83,0;-3.4803,7.7405,0;-2.613,7.2428,0;.8618,3.2521,0;1.7292,2.7544,0;-.0056,3.7497,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8729,4.2474,0;-.0109,5.7497,0;-6.8371,9.9095,0;-5.427,10.726,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;-5.216,7.2342,0;.8677,-2.0033,0;-6.5253,7.9803,0;-3.9189,9.4891,0;-2.1753,5.494,0;-1.3133,6.9963,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9188,0;5.3861,-1.4754,0;-6.9045,10.9839,0;-6.3255,11.3192,0;-3.2315,8.1742,0;-3.7292,7.3068,0;-2.8618,6.8091,0;-2.3641,7.6765,0;.613,2.8184,0;1.1106,3.6857,0;1.978,3.1881,0;1.4803,2.3207,0;-.2544,3.3161,0;.2433,4.1834,0;3.0289,2.5078,0;-1.3053,3.9963,0;2.6033,-2.0046,0;

Duplicates CHEMBL5196661_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196661_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196661_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196661_p7.sdf

Formula	C₂₈H₃₂N₃O₃
MW	458.58
InChIKey	GPGARZVRARJGGJ-RGNPLHIMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	4.8325
PSA	73.73
MR	136.102
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.14532
PM7_Total_Energy_ev	-5308.69607
PM7_Electronic_Energy_ev	-54569.32995
PM7_Dipole_Debye	7.53837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.097
PM7_LUMO_Energy_ev	-4.809
PM7_COSMO_Area_square_ang	413.08
PM7_COSMO_Volue_cubic_ang	581.46
PM7_Electron_Affinity_ev	4.809
PM7_Ionization_Energy_ev	11.097
PM7_Energy_Gap_ev	6.288
PM7_Global_Hardness_ev	3.144
PM7_Global_Softness_ev	0.31806615776081426
PM7_Chemical_Potential_ev	-7.953
PM7_Electronigativity_ev	7.953
PM7_Back_Donation_Energy_ev	-0.786
PM7_Electrophilicity_ev	10.058875477099237
OPENEYE_Name	(~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[3-(1,2,3,4-tetrahydroacridin-10-ium-9-ylamino)propyl]pent-2-enamide
SMILES	c1ccc2c(c1)c(c3c([nH+]2)CCCC3)NCCCNC(=O)C=CCCc4ccc5c(c4)OCO5
Canonical_SMILES	O=C(/C=C/CCc1ccc2c(c1)OCO2)NCCCNc1c2CCCCc2[nH+]c2c1cccc2
InChI	1/C28H31N3O3/c32-27(13-6-1-8-20-14-15-25-26(18-20)34-19-33-25)29-16-7-17-30-28-21-9-2-4-11-23(21)31-24-12-5-3-10-22(24)28/h2,4,6,9,11,13-15,18H,1,3,5,7-8,10,12,16-17,19H2,(H,29,32)(H,30,31)/p+1/fC28H32N3O3/h29-31H/q+1
InChI_3D	1S/C28H31N3O3/c32-27(13-6-1-8-20-14-15-25-26(18-20)34-19-33-25)29-16-7-17-30-28-21-9-2-4-11-23(21)31-24-12-5-3-10-22(24)28/h2,4,6,9,11,13-15,18H,1,3,5,7-8,10,12,16-17,19H2,(H,29,32)(H,30,31)/p+1/b13-6+
AuxInfo	1/1/N:25,1,21,2,22,17,26,24,3,19,5,20,16,4,6,28,27,7,23,10,8,9,11,15,13,14,18,12,31,30,29,32,33,34/F:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;;s4d7;d5s8;s8d9;s6;s7d13;s9;;w16;s16;s9;s15;s19;s20s21;;s10;s17s24;;s26;s26;s11d15;s12s27;s18s28;d18;s13s23;s14s23;s1;s2;s3;s4;s5;s6;s7;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;s29;/rC:;0,-1.0057,0;.8679,.5079,0;-5.2181,7.7342,0;.8679,-1.5033,0;-6.0926,8.2308,0;-4.3518,9.2388,0;1.7358,0,0;3.4735,.0022,0;-4.3477,8.2382,0;1.7371,-1.0057,0;2.6012,.5067,0;-6.088,9.2365,0;-5.2165,9.7411,0;3.4738,-1.0059,0;-1.7429,5.7451,0;-1.7456,6.7451,0;-.8756,5.2474,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;-6.4288,10.83,0;-3.4803,7.7405,0;-2.613,7.2428,0;.8618,3.2521,0;1.7292,2.7544,0;-.0056,3.7497,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8729,4.2474,0;-.0109,5.7497,0;-6.8371,9.9095,0;-5.427,10.726,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;-5.216,7.2342,0;.8677,-2.0033,0;-6.5253,7.9803,0;-3.9189,9.4891,0;-2.1753,5.494,0;-1.3133,6.9963,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9188,0;5.3861,-1.4754,0;-6.9045,10.9839,0;-6.3255,11.3192,0;-3.2315,8.1742,0;-3.7292,7.3068,0;-2.8618,6.8091,0;-2.3641,7.6765,0;.613,2.8184,0;1.1106,3.6857,0;1.978,3.1881,0;1.4803,2.3207,0;-.2544,3.3161,0;.2433,4.1834,0;3.0289,2.5078,0;-1.3053,3.9963,0;2.6033,-2.0046,0;
Duplicates	CHEMBL5196661_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196661_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196661_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196661_p7.sdf