CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199151_p7 (2542096)

Formula C₃₅H₄₅N₄O₅

MW 601.76

InChIKey CZQSTWRTKNOMPM-UJAACDRINA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.01

logP 5.2768

PSA 94.43

MR 182.716

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.55767

PM7_Total_Energy_ev -7120.37729

PM7_Electronic_Energy_ev -76012.62584

PM7_Dipole_Debye 17.95796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.363

PM7_LUMO_Energy_ev -3.413

PM7_COSMO_Area_square_ang 612.73

PM7_COSMO_Volue_cubic_ang 754.24

PM7_Electron_Affinity_ev 3.413

PM7_Ionization_Energy_ev 10.363

PM7_Energy_Gap_ev 6.95

PM7_Global_Hardness_ev 3.475

PM7_Global_Softness_ev 0.28776978417266186

PM7_Chemical_Potential_ev -6.888

PM7_Electronigativity_ev 6.888

PM7_Back_Donation_Energy_ev -0.86875

PM7_Electrophilicity_ev 6.82655309352518

OPENEYE_Name methyl (~{E})-3-[3-methoxy-4-[5-[4-[2-oxo-2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]piperazin-1-ium-1-yl]pentoxy]phenyl]prop-2-enoate

SMILES c1ccc2c(c1)c(c3c(n2)CCCC3)NC(=O)CN4CC[NH+](CC4)CCCCCOc5ccc(cc5OC)C=CC(=O)OC

Canonical_SMILES COC(=O)/C=C/c1ccc(c(c1)OC)OCCCCC[NH+]1CCN(CC1)CC(=O)Nc1c2CCCCc2nc2c1cccc2

InChI 1/C35H44N4O5/c1-42-32-24-26(15-17-34(41)43-2)14-16-31(32)44-23-9-3-8-18-38-19-21-39(22-20-38)25-33(40)37-35-27-10-4-6-12-29(27)36-30-13-7-5-11-28(30)35/h4,6,10,12,14-17,24H,3,5,7-9,11,13,18-23,25H2,1-2H3,(H,36,37,40)/p+1/fC35H45N4O5/h37-38H/q+1

InChI_3D 1S/C35H44N4O5/c1-42-32-24-26(15-17-34(41)43-2)14-16-31(32)44-23-9-3-8-18-38-19-21-39(22-20-38)25-33(40)37-35-27-10-4-6-12-29(27)36-30-13-7-5-11-28(30)35/h4,6,10,12,14-17,24H,3,5,7-9,11,13,18-23,25H2,1-2H3,(H,36,37,40)/p+1/b17-15+

AuxInfo 1/1/N:28,29,31,1,22,2,23,32,33,3,20,5,21,4,16,6,17,34,26,27,24,25,35,7,30,9,8,10,11,15,13,14,19,18,12,36,39,38,37,41,40,42,44,43/E:(19,20)(21,22)/F:m/E:m/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;;d5s8;s8d10;s6;s7d13;s10;s9;w16;s17;;s10;s15;s20;s21s22;;;s24;s25;;;s19;;s31;s31;s32;s33;s11d15;s24s25s30;s26s27s34;s12s19;d18;d19;s14s28;s13s35;s18s29;s1;s2;s3;s4;s5;s6;s7;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s39;s38;/rC:;0,-1.0057,0;.8679,.5079,0;-.977,13.2241,0;.8679,-1.5033,0;-1.3148,12.2828,0;-2.6085,13.8148,0;1.7358,0,0;-1.6189,13.9909,0;3.4735,.0022,0;1.7371,-1.0057,0;2.6012,.5067,0;-2.3044,12.1066,0;-2.9563,12.8717,0;3.4738,-1.0059,0;-1.277,14.9307,0;-1.92,15.6966,0;-1.5781,16.6364,0;1.7312,2.0044,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;.8571,4.4997,0;2.5919,4.5043,0;.8544,5.5048,0;2.5892,5.5094,0;-4.2813,11.7562,0;-3.2058,17.2285,0;1.7285,3.0044,0;-.7032,8.8761,0;-.0569,8.113,0;-1.3495,9.6392,0;.5894,7.35,0;-1.9958,10.4023,0;2.6038,-1.5046,0;1.7258,4.0044,0;1.7205,6.0146,0;2.5985,1.5067,0;-.5933,16.8102,0;.8665,1.5021,0;-3.9408,12.6964,0;-2.6421,11.1654,0;-2.2211,17.4023,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;-.4847,13.3117,0;.8677,-2.0033,0;-.9922,11.9008,0;-2.9294,14.1982,0;-.7846,15.0176,0;-2.4123,15.6097,0;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;.6882,4.029,0;.3644,4.5847,0;3.0841,4.592,0;2.7633,4.0346,0;.3624,5.4157,0;.6803,5.9735,0;2.7608,5.979,0;3.0817,5.4229,0;-3.8112,11.5859,0;-4.4515,11.2861,0;-4.7514,11.9264,0;-3.2928,17.7208,0;-3.1189,16.7361,0;-3.6982,17.1415,0;1.2285,3.003,0;2.2285,3.0057,0;-1.0847,8.553,0;-.3216,9.1993,0;.3247,8.4362,0;-.4384,7.7899,0;-1.731,9.316,0;-.9679,9.9624,0;.971,7.6731,0;.2079,7.0268,0;-2.3773,10.0791,0;-1.6142,10.7254,0;3.0309,1.7579,0;2.0416,6.3978,0;

Duplicates CHEMBL5199151_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199151_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199151_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199151_p7.sdf

Formula	C₃₅H₄₅N₄O₅
MW	601.76
InChIKey	CZQSTWRTKNOMPM-UJAACDRINA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.01
logP	5.2768
PSA	94.43
MR	182.716
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.55767
PM7_Total_Energy_ev	-7120.37729
PM7_Electronic_Energy_ev	-76012.62584
PM7_Dipole_Debye	17.95796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.363
PM7_LUMO_Energy_ev	-3.413
PM7_COSMO_Area_square_ang	612.73
PM7_COSMO_Volue_cubic_ang	754.24
PM7_Electron_Affinity_ev	3.413
PM7_Ionization_Energy_ev	10.363
PM7_Energy_Gap_ev	6.95
PM7_Global_Hardness_ev	3.475
PM7_Global_Softness_ev	0.28776978417266186
PM7_Chemical_Potential_ev	-6.888
PM7_Electronigativity_ev	6.888
PM7_Back_Donation_Energy_ev	-0.86875
PM7_Electrophilicity_ev	6.82655309352518
OPENEYE_Name	methyl (~{E})-3-[3-methoxy-4-[5-[4-[2-oxo-2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]piperazin-1-ium-1-yl]pentoxy]phenyl]prop-2-enoate
SMILES	c1ccc2c(c1)c(c3c(n2)CCCC3)NC(=O)CN4CC[NH+](CC4)CCCCCOc5ccc(cc5OC)C=CC(=O)OC
Canonical_SMILES	COC(=O)/C=C/c1ccc(c(c1)OC)OCCCCC[NH+]1CCN(CC1)CC(=O)Nc1c2CCCCc2nc2c1cccc2
InChI	1/C35H44N4O5/c1-42-32-24-26(15-17-34(41)43-2)14-16-31(32)44-23-9-3-8-18-38-19-21-39(22-20-38)25-33(40)37-35-27-10-4-6-12-29(27)36-30-13-7-5-11-28(30)35/h4,6,10,12,14-17,24H,3,5,7-9,11,13,18-23,25H2,1-2H3,(H,36,37,40)/p+1/fC35H45N4O5/h37-38H/q+1
InChI_3D	1S/C35H44N4O5/c1-42-32-24-26(15-17-34(41)43-2)14-16-31(32)44-23-9-3-8-18-38-19-21-39(22-20-38)25-33(40)37-35-27-10-4-6-12-29(27)36-30-13-7-5-11-28(30)35/h4,6,10,12,14-17,24H,3,5,7-9,11,13,18-23,25H2,1-2H3,(H,36,37,40)/p+1/b17-15+
AuxInfo	1/1/N:28,29,31,1,22,2,23,32,33,3,20,5,21,4,16,6,17,34,26,27,24,25,35,7,30,9,8,10,11,15,13,14,19,18,12,36,39,38,37,41,40,42,44,43/E:(19,20)(21,22)/F:m/E:m/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;;d5s8;s8d10;s6;s7d13;s10;s9;w16;s17;;s10;s15;s20;s21s22;;;s24;s25;;;s19;;s31;s31;s32;s33;s11d15;s24s25s30;s26s27s34;s12s19;d18;d19;s14s28;s13s35;s18s29;s1;s2;s3;s4;s5;s6;s7;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s39;s38;/rC:;0,-1.0057,0;.8679,.5079,0;-.977,13.2241,0;.8679,-1.5033,0;-1.3148,12.2828,0;-2.6085,13.8148,0;1.7358,0,0;-1.6189,13.9909,0;3.4735,.0022,0;1.7371,-1.0057,0;2.6012,.5067,0;-2.3044,12.1066,0;-2.9563,12.8717,0;3.4738,-1.0059,0;-1.277,14.9307,0;-1.92,15.6966,0;-1.5781,16.6364,0;1.7312,2.0044,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;.8571,4.4997,0;2.5919,4.5043,0;.8544,5.5048,0;2.5892,5.5094,0;-4.2813,11.7562,0;-3.2058,17.2285,0;1.7285,3.0044,0;-.7032,8.8761,0;-.0569,8.113,0;-1.3495,9.6392,0;.5894,7.35,0;-1.9958,10.4023,0;2.6038,-1.5046,0;1.7258,4.0044,0;1.7205,6.0146,0;2.5985,1.5067,0;-.5933,16.8102,0;.8665,1.5021,0;-3.9408,12.6964,0;-2.6421,11.1654,0;-2.2211,17.4023,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;-.4847,13.3117,0;.8677,-2.0033,0;-.9922,11.9008,0;-2.9294,14.1982,0;-.7846,15.0176,0;-2.4123,15.6097,0;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;.6882,4.029,0;.3644,4.5847,0;3.0841,4.592,0;2.7633,4.0346,0;.3624,5.4157,0;.6803,5.9735,0;2.7608,5.979,0;3.0817,5.4229,0;-3.8112,11.5859,0;-4.4515,11.2861,0;-4.7514,11.9264,0;-3.2928,17.7208,0;-3.1189,16.7361,0;-3.6982,17.1415,0;1.2285,3.003,0;2.2285,3.0057,0;-1.0847,8.553,0;-.3216,9.1993,0;.3247,8.4362,0;-.4384,7.7899,0;-1.731,9.316,0;-.9679,9.9624,0;.971,7.6731,0;.2079,7.0268,0;-2.3773,10.0791,0;-1.6142,10.7254,0;3.0309,1.7579,0;2.0416,6.3978,0;
Duplicates	CHEMBL5199151_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199151_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199151_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199151_p7.sdf