CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195349_p0 (2538050)

Formula C₃₉H₅₀N₄O

MW 590.85

InChIKey PSVDNHBGJIZQKK-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.52

logP 8.6516

PSA 40.63

MR 193.856

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.8666

PM7_Total_Energy_ev -6504.59252

PM7_Electronic_Energy_ev -77507.33242

PM7_Dipole_Debye 3.2447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.946

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 583.87

PM7_COSMO_Volue_cubic_ang 788.24

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 7.946

PM7_Energy_Gap_ev 7.214

PM7_Global_Hardness_ev 3.607

PM7_Global_Softness_ev 0.2772387025228722

PM7_Chemical_Potential_ev -4.339

PM7_Electronigativity_ev 4.339

PM7_Back_Donation_Energy_ev -0.90175

PM7_Electrophilicity_ev 2.609775575270308

OPENEYE_Name ~{N}-[8-[4-(3-benzyloxy-2-methyl-phenyl)piperazin-1-yl]octyl]-1,2,3,4-tetrahydroacridin-9-amine

SMILES c1ccc(cc1)COc2cccc(c2C)N3CCN(CC3)CCCCCCCCNc4c5ccccc5nc6c4CCCC6

Canonical_SMILES Cc1c(cccc1N1CCN(CC1)CCCCCCCCNc1c2CCCCc2nc2c1cccc2)OCc1ccccc1

InChI 1/C39H50N4O/c1-31-37(22-15-23-38(31)44-30-32-16-7-6-8-17-32)43-28-26-42(27-29-43)25-14-5-3-2-4-13-24-40-39-33-18-9-11-20-35(33)41-36-21-12-10-19-34(36)39/h6-9,11,15-18,20,22-23H,2-5,10,12-14,19,21,24-30H2,1H3,(H,40,41)/f/h40H

InChI_3D 1S/C39H50N4O/c1-31-37(22-15-23-38(31)44-30-32-16-7-6-8-17-32)43-28-26-42(27-29-43)25-14-5-3-2-4-13-24-40-39-33-18-9-11-20-35(33)41-36-21-12-10-19-34(36)39/h6-9,11,15-18,20,22-23H,2-5,10,12-14,19,21,24-30H2,1H3,(H,40,41)

AuxInfo 1/1/N:30,33,32,35,34,1,3,4,2,24,5,25,37,36,6,8,9,7,22,10,23,11,12,39,38,28,29,26,27,31,16,15,13,14,17,21,18,20,19,43,40,42,41,44/E:(7,8)(16,17)(26,27)(28,29)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;s5;d6;s6;d7;;d8s9;;d10s13;s11d16;s13d14;d12s16;s14;s14;s21;s22;s23s24;;;s26;s27;s16;s15;;s32;s32;s33;s34;s35;s36;s37;s17d21;s18s26s27;s28s29s38;s19s39;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s43;/rC:-14.5561,10.0998,0;;-14.5577,9.0998,0;-13.6921,10.6034,0;0,-1.0057,0;-9.3405,10.1087,0;.8679,.5079,0;-13.6866,8.5983,0;-12.8209,10.1019,0;.8679,-1.5033,0;-8.4753,9.6073,0;-10.2104,9.6051,0;1.7358,0,0;3.4735,.0022,0;-12.8138,9.0968,0;-9.3411,8.1036,0;1.7371,-1.0057,0;-8.4711,8.6072,0;2.6012,.5067,0;-10.2151,8.5999,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;-6.9534,6.7363,0;-6.09,8.241,0;-6.0816,6.2361,0;-5.2182,7.7408,0;-9.3369,7.1036,0;-11.9471,8.5978,0;-1.7403,4.7451,0;-.8729,4.2474,0;-2.6076,5.2428,0;-.0056,3.7497,0;-3.475,5.7405,0;.8618,3.2521,0;-4.3423,6.2382,0;1.7292,2.7544,0;2.6038,-1.5046,0;-6.9533,7.7363,0;-5.2097,6.7358,0;2.5965,2.2567,0;-11.0805,8.0989,0;-14.9894,10.3493,0;-.4337,.2487,0;-14.9908,8.8499,0;-13.6934,11.1034,0;-.4326,-1.2564,0;-9.3404,10.6087,0;.8679,1.0079,0;-13.6875,8.0983,0;-12.389,10.3537,0;.8677,-2.0033,0;-8.0426,9.8578,0;-10.643,9.8558,0;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;-7.4458,6.8227,0;-7.1235,6.2662,0;-5.77,8.6252,0;-6.4131,8.6226,0;-6.4027,5.8528,0;-5.7606,5.8527,0;-4.7252,7.6572,0;-5.0493,8.2114,0;-9.8369,7.1015,0;-8.8369,7.1057,0;-9.3348,6.6036,0;-12.1966,8.1645,0;-11.6977,9.0311,0;-1.4914,5.1788,0;-1.9891,4.3114,0;-.6241,4.6811,0;-1.1218,3.8138,0;-2.3588,5.6765,0;-2.8565,4.8091,0;.2433,4.1834,0;-.2544,3.3161,0;-3.2261,6.1742,0;-3.7238,5.3068,0;1.1106,3.6857,0;.613,2.8184,0;-4.0935,6.6718,0;-4.5912,5.8045,0;1.978,3.1881,0;1.4803,2.3207,0;3.0289,2.5078,0;

Duplicates CHEMBL5195349_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195349_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195349_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195349_p0.sdf

Formula	C₃₉H₅₀N₄O
MW	590.85
InChIKey	PSVDNHBGJIZQKK-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.52
logP	8.6516
PSA	40.63
MR	193.856
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.8666
PM7_Total_Energy_ev	-6504.59252
PM7_Electronic_Energy_ev	-77507.33242
PM7_Dipole_Debye	3.2447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.946
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	583.87
PM7_COSMO_Volue_cubic_ang	788.24
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	7.946
PM7_Energy_Gap_ev	7.214
PM7_Global_Hardness_ev	3.607
PM7_Global_Softness_ev	0.2772387025228722
PM7_Chemical_Potential_ev	-4.339
PM7_Electronigativity_ev	4.339
PM7_Back_Donation_Energy_ev	-0.90175
PM7_Electrophilicity_ev	2.609775575270308
OPENEYE_Name	~{N}-[8-[4-(3-benzyloxy-2-methyl-phenyl)piperazin-1-yl]octyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILES	c1ccc(cc1)COc2cccc(c2C)N3CCN(CC3)CCCCCCCCNc4c5ccccc5nc6c4CCCC6
Canonical_SMILES	Cc1c(cccc1N1CCN(CC1)CCCCCCCCNc1c2CCCCc2nc2c1cccc2)OCc1ccccc1
InChI	1/C39H50N4O/c1-31-37(22-15-23-38(31)44-30-32-16-7-6-8-17-32)43-28-26-42(27-29-43)25-14-5-3-2-4-13-24-40-39-33-18-9-11-20-35(33)41-36-21-12-10-19-34(36)39/h6-9,11,15-18,20,22-23H,2-5,10,12-14,19,21,24-30H2,1H3,(H,40,41)/f/h40H
InChI_3D	1S/C39H50N4O/c1-31-37(22-15-23-38(31)44-30-32-16-7-6-8-17-32)43-28-26-42(27-29-43)25-14-5-3-2-4-13-24-40-39-33-18-9-11-20-35(33)41-36-21-12-10-19-34(36)39/h6-9,11,15-18,20,22-23H,2-5,10,12-14,19,21,24-30H2,1H3,(H,40,41)
AuxInfo	1/1/N:30,33,32,35,34,1,3,4,2,24,5,25,37,36,6,8,9,7,22,10,23,11,12,39,38,28,29,26,27,31,16,15,13,14,17,21,18,20,19,43,40,42,41,44/E:(7,8)(16,17)(26,27)(28,29)/F:m/E:m/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;s5;d6;s6;d7;;d8s9;;d10s13;s11d16;s13d14;d12s16;s14;s14;s21;s22;s23s24;;;s26;s27;s16;s15;;s32;s32;s33;s34;s35;s36;s37;s17d21;s18s26s27;s28s29s38;s19s39;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s43;/rC:-14.5561,10.0998,0;;-14.5577,9.0998,0;-13.6921,10.6034,0;0,-1.0057,0;-9.3405,10.1087,0;.8679,.5079,0;-13.6866,8.5983,0;-12.8209,10.1019,0;.8679,-1.5033,0;-8.4753,9.6073,0;-10.2104,9.6051,0;1.7358,0,0;3.4735,.0022,0;-12.8138,9.0968,0;-9.3411,8.1036,0;1.7371,-1.0057,0;-8.4711,8.6072,0;2.6012,.5067,0;-10.2151,8.5999,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;-6.9534,6.7363,0;-6.09,8.241,0;-6.0816,6.2361,0;-5.2182,7.7408,0;-9.3369,7.1036,0;-11.9471,8.5978,0;-1.7403,4.7451,0;-.8729,4.2474,0;-2.6076,5.2428,0;-.0056,3.7497,0;-3.475,5.7405,0;.8618,3.2521,0;-4.3423,6.2382,0;1.7292,2.7544,0;2.6038,-1.5046,0;-6.9533,7.7363,0;-5.2097,6.7358,0;2.5965,2.2567,0;-11.0805,8.0989,0;-14.9894,10.3493,0;-.4337,.2487,0;-14.9908,8.8499,0;-13.6934,11.1034,0;-.4326,-1.2564,0;-9.3404,10.6087,0;.8679,1.0079,0;-13.6875,8.0983,0;-12.389,10.3537,0;.8677,-2.0033,0;-8.0426,9.8578,0;-10.643,9.8558,0;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;-7.4458,6.8227,0;-7.1235,6.2662,0;-5.77,8.6252,0;-6.4131,8.6226,0;-6.4027,5.8528,0;-5.7606,5.8527,0;-4.7252,7.6572,0;-5.0493,8.2114,0;-9.8369,7.1015,0;-8.8369,7.1057,0;-9.3348,6.6036,0;-12.1966,8.1645,0;-11.6977,9.0311,0;-1.4914,5.1788,0;-1.9891,4.3114,0;-.6241,4.6811,0;-1.1218,3.8138,0;-2.3588,5.6765,0;-2.8565,4.8091,0;.2433,4.1834,0;-.2544,3.3161,0;-3.2261,6.1742,0;-3.7238,5.3068,0;1.1106,3.6857,0;.613,2.8184,0;-4.0935,6.6718,0;-4.5912,5.8045,0;1.978,3.1881,0;1.4803,2.3207,0;3.0289,2.5078,0;
Duplicates	CHEMBL5195349_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195349_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195349_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195349_p0.sdf