CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199151_p0 (2542095)

Formula C₃₅H₄₄N₄O₅

MW 600.76

InChIKey CZQSTWRTKNOMPM-YLHGWYNBNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.01

logP 5.0626

PSA 93.23

MR 181.754

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.69483

PM7_Total_Energy_ev -7112.79071

PM7_Electronic_Energy_ev -72535.92039

PM7_Dipole_Debye 4.49315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 633.99

PM7_COSMO_Volue_cubic_ang 746.56

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev -4.7065

PM7_Electronigativity_ev 4.7065

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 2.8756513371413734

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

SMILES c1ccc2c(c1)c(c3c(n2)CCCC3)NC(=O)CN4CCN(CC4)CCCCCOc5ccc(cc5OC)C=CC(=O)OC

Canonical_SMILES COC(=O)/C=C/c1ccc(c(c1)OC)OCCCCCN1CCN(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)/f/h37H

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)/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:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,-1.0057,0;.8679,.5079,0;-.9,13.2524,0;.8679,-1.5033,0;-.0326,12.7547,0;-.0409,14.7599,0;1.7358,0,0;-.9086,14.2524,0;3.4735,.0022,0;1.7371,-1.0057,0;2.6012,.5067,0;.8351,13.2622,0;.8353,14.2674,0;3.4738,-1.0059,0;-1.7781,14.7463,0;-1.7852,15.7462,0;-2.6547,16.2401,0;1.7292,2.7544,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;.8551,5.2497,0;2.5899,5.2543,0;.8524,6.2547,0;2.5872,6.2594,0;2.5674,14.2771,0;-4.3867,16.2278,0;1.7265,3.7544,0;1.7104,9.7646,0;1.7131,8.7646,0;1.7078,10.7645,0;1.7158,7.7646,0;1.7051,11.7645,0;2.6038,-1.5046,0;1.7238,4.7544,0;1.7185,6.7646,0;2.5965,2.2567,0;-2.6618,17.2401,0;.8645,2.2521,0;1.6985,14.7722,0;1.7024,12.7645,0;-3.5172,15.734,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;-1.3316,13,0;.8677,-2.0033,0;-.0305,12.2547,0;-.0452,15.2599,0;-2.2093,14.4932,0;-1.3539,15.9993,0;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;.6862,4.779,0;.3624,5.3347,0;3.0821,5.342,0;2.7613,4.7846,0;.3604,6.1657,0;.6783,6.7235,0;2.7588,6.729,0;3.0797,6.1729,0;2.3198,13.8427,0;2.8149,14.7115,0;3.0018,14.0295,0;-4.6337,15.7931,0;-4.1398,16.6626,0;-4.8215,16.4748,0;1.2265,3.753,0;2.2265,3.7557,0;1.2104,9.7632,0;2.2104,9.7659,0;2.2131,8.7659,0;1.2131,8.7632,0;1.2078,10.7632,0;2.2078,10.7659,0;2.2158,7.7659,0;1.2158,7.7632,0;2.2051,11.7659,0;1.2051,11.7632,0;3.0289,2.5079,0;

Duplicates CHEMBL5199151_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199151_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199151_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199151_p0.sdf

Formula	C₃₅H₄₄N₄O₅
MW	600.76
InChIKey	CZQSTWRTKNOMPM-YLHGWYNBNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.01
logP	5.0626
PSA	93.23
MR	181.754
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.69483
PM7_Total_Energy_ev	-7112.79071
PM7_Electronic_Energy_ev	-72535.92039
PM7_Dipole_Debye	4.49315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	633.99
PM7_COSMO_Volue_cubic_ang	746.56
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	-4.7065
PM7_Electronigativity_ev	4.7065
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	2.8756513371413734
OPENEYE_Name	methyl (~{E})-3-[3-methoxy-4-[5-[4-[2-oxo-2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]piperazin-1-yl]pentoxy]phenyl]prop-2-enoate
SMILES	c1ccc2c(c1)c(c3c(n2)CCCC3)NC(=O)CN4CCN(CC4)CCCCCOc5ccc(cc5OC)C=CC(=O)OC
Canonical_SMILES	COC(=O)/C=C/c1ccc(c(c1)OC)OCCCCCN1CCN(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)/f/h37H
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)/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:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,-1.0057,0;.8679,.5079,0;-.9,13.2524,0;.8679,-1.5033,0;-.0326,12.7547,0;-.0409,14.7599,0;1.7358,0,0;-.9086,14.2524,0;3.4735,.0022,0;1.7371,-1.0057,0;2.6012,.5067,0;.8351,13.2622,0;.8353,14.2674,0;3.4738,-1.0059,0;-1.7781,14.7463,0;-1.7852,15.7462,0;-2.6547,16.2401,0;1.7292,2.7544,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;.8551,5.2497,0;2.5899,5.2543,0;.8524,6.2547,0;2.5872,6.2594,0;2.5674,14.2771,0;-4.3867,16.2278,0;1.7265,3.7544,0;1.7104,9.7646,0;1.7131,8.7646,0;1.7078,10.7645,0;1.7158,7.7646,0;1.7051,11.7645,0;2.6038,-1.5046,0;1.7238,4.7544,0;1.7185,6.7646,0;2.5965,2.2567,0;-2.6618,17.2401,0;.8645,2.2521,0;1.6985,14.7722,0;1.7024,12.7645,0;-3.5172,15.734,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;-1.3316,13,0;.8677,-2.0033,0;-.0305,12.2547,0;-.0452,15.2599,0;-2.2093,14.4932,0;-1.3539,15.9993,0;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;.6862,4.779,0;.3624,5.3347,0;3.0821,5.342,0;2.7613,4.7846,0;.3604,6.1657,0;.6783,6.7235,0;2.7588,6.729,0;3.0797,6.1729,0;2.3198,13.8427,0;2.8149,14.7115,0;3.0018,14.0295,0;-4.6337,15.7931,0;-4.1398,16.6626,0;-4.8215,16.4748,0;1.2265,3.753,0;2.2265,3.7557,0;1.2104,9.7632,0;2.2104,9.7659,0;2.2131,8.7659,0;1.2131,8.7632,0;1.2078,10.7632,0;2.2078,10.7659,0;2.2158,7.7659,0;1.2158,7.7632,0;2.2051,11.7659,0;1.2051,11.7632,0;3.0289,2.5079,0;
Duplicates	CHEMBL5199151_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199151_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199151_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199151_p0.sdf