CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193824_p0 (2536375)

Formula C₃₈H₄₈N₄O

MW 576.82

InChIKey OZMAIQSMCRYSPZ-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 13

Unbranched_Chain 8

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 8.02

logP 8.2615

PSA 40.63

MR 189.049

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.81936

PM7_Total_Energy_ev -6354.69344

PM7_Electronic_Energy_ev -65356.5282

PM7_Dipole_Debye 3.79214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.171

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 642.44

PM7_COSMO_Volue_cubic_ang 754.24

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.171

PM7_Energy_Gap_ev 7.443

PM7_Global_Hardness_ev 3.7215

PM7_Global_Softness_ev 0.2687088539567379

PM7_Chemical_Potential_ev -4.4495

PM7_Electronigativity_ev 4.4495

PM7_Back_Donation_Energy_ev -0.930375

PM7_Electrophilicity_ev 2.659955696627704

OPENEYE_Name ~{N}-[7-[4-(3-benzyloxy-2-methyl-phenyl)piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine

SMILES c1ccc(cc1)COc2cccc(c2C)N3CCN(CC3)CCCCCCCNc4c5ccccc5nc6c4CCCC6

Canonical_SMILES Cc1c(cccc1N1CCN(CC1)CCCCCCCNc1c2CCCCc2nc2c1cccc2)OCc1ccccc1

InChI 1/C38H48N4O/c1-30-36(21-14-22-37(30)43-29-31-15-6-5-7-16-31)42-27-25-41(26-28-42)24-13-4-2-3-12-23-39-38-32-17-8-10-19-34(32)40-35-20-11-9-18-33(35)38/h5-8,10,14-17,19,21-22H,2-4,9,11-13,18,20,23-29H2,1H3,(H,39,40)/f/h39H

InChI_3D 1S/C38H48N4O/c1-30-36(21-14-22-37(30)43-29-31-15-6-5-7-16-31)42-27-25-41(26-28-42)24-13-4-2-3-12-23-39-38-32-17-8-10-19-34(32)40-35-20-11-9-18-33(35)38/h5-8,10,14-17,19,21-22H,2-4,9,11-13,18,20,23-29H2,1H3,(H,39,40)

AuxInfo 1/1/N:30,32,34,33,1,3,4,2,24,5,25,36,35,6,8,9,7,22,10,23,11,12,38,37,28,29,26,27,31,16,15,13,14,17,21,18,20,19,42,39,41,40,43/E:(6,7)(15,16)(25,26)(27,28)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17d21;s18s26s27;s28s29s37;s19s38;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;s42;/rC:-13.0382,9.2289,0;;-13.0399,8.2289,0;-12.1742,9.7325,0;0,-1.0057,0;-7.8226,9.2378,0;.8679,.5079,0;-12.1687,7.7273,0;-11.3031,9.2309,0;.8679,-1.5033,0;-6.9574,8.7363,0;-8.6925,8.7341,0;1.7358,0,0;3.4735,.0022,0;-11.2959,8.2258,0;-7.8232,7.2326,0;1.7371,-1.0057,0;-6.9533,7.7363,0;2.6012,.5067,0;-8.6972,7.729,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;-5.2226,7.7433,0;-6.086,6.2386,0;-4.3508,7.2431,0;-5.2142,5.7384,0;-7.8159,5.4826,0;-10.4293,7.7269,0;-.8729,4.2474,0;-1.7403,4.7451,0;-.0056,3.7497,0;-2.6076,5.2428,0;.8618,3.2521,0;-3.475,5.7405,0;1.7292,2.7544,0;2.6038,-1.5046,0;-6.0859,7.2386,0;-4.3423,6.2382,0;2.5965,2.2567,0;-9.5626,7.2279,0;-13.4715,9.4784,0;-.4337,.2487,0;-13.4729,7.979,0;-12.1755,10.2325,0;-.4326,-1.2564,0;-7.8225,9.7378,0;.8679,1.0079,0;-12.1696,7.2273,0;-10.8711,9.4827,0;.8677,-2.0033,0;-6.5247,8.9868,0;-9.1251,8.9849,0;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;-5.5457,8.1249,0;-4.9026,8.1275,0;-6.2562,5.7685,0;-6.5785,6.325,0;-4.182,7.7137,0;-3.8579,7.1595,0;-4.8933,5.355,0;-5.5353,5.3551,0;-8.3159,5.4806,0;-7.3159,5.4847,0;-7.8138,4.9827,0;-10.6787,7.2936,0;-10.1798,8.1602,0;-.6241,4.6811,0;-1.1218,3.8138,0;-1.9891,4.3114,0;-1.4914,5.1788,0;.2433,4.1834,0;-.2544,3.3161,0;-2.8565,4.8091,0;-2.3588,5.6765,0;1.1106,3.6857,0;.613,2.8184,0;-3.7238,5.3068,0;-3.2261,6.1742,0;1.978,3.1881,0;1.4803,2.3207,0;3.0289,2.5078,0;

Duplicates CHEMBL5193824_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193824_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193824_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193824_p0.sdf

Formula	C₃₈H₄₈N₄O
MW	576.82
InChIKey	OZMAIQSMCRYSPZ-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	13
Unbranched_Chain	8
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	8.02
logP	8.2615
PSA	40.63
MR	189.049
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.81936
PM7_Total_Energy_ev	-6354.69344
PM7_Electronic_Energy_ev	-65356.5282
PM7_Dipole_Debye	3.79214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.171
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	642.44
PM7_COSMO_Volue_cubic_ang	754.24
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.171
PM7_Energy_Gap_ev	7.443
PM7_Global_Hardness_ev	3.7215
PM7_Global_Softness_ev	0.2687088539567379
PM7_Chemical_Potential_ev	-4.4495
PM7_Electronigativity_ev	4.4495
PM7_Back_Donation_Energy_ev	-0.930375
PM7_Electrophilicity_ev	2.659955696627704
OPENEYE_Name	~{N}-[7-[4-(3-benzyloxy-2-methyl-phenyl)piperazin-1-yl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILES	c1ccc(cc1)COc2cccc(c2C)N3CCN(CC3)CCCCCCCNc4c5ccccc5nc6c4CCCC6
Canonical_SMILES	Cc1c(cccc1N1CCN(CC1)CCCCCCCNc1c2CCCCc2nc2c1cccc2)OCc1ccccc1
InChI	1/C38H48N4O/c1-30-36(21-14-22-37(30)43-29-31-15-6-5-7-16-31)42-27-25-41(26-28-42)24-13-4-2-3-12-23-39-38-32-17-8-10-19-34(32)40-35-20-11-9-18-33(35)38/h5-8,10,14-17,19,21-22H,2-4,9,11-13,18,20,23-29H2,1H3,(H,39,40)/f/h39H
InChI_3D	1S/C38H48N4O/c1-30-36(21-14-22-37(30)43-29-31-15-6-5-7-16-31)42-27-25-41(26-28-42)24-13-4-2-3-12-23-39-38-32-17-8-10-19-34(32)40-35-20-11-9-18-33(35)38/h5-8,10,14-17,19,21-22H,2-4,9,11-13,18,20,23-29H2,1H3,(H,39,40)
AuxInfo	1/1/N:30,32,34,33,1,3,4,2,24,5,25,36,35,6,8,9,7,22,10,23,11,12,38,37,28,29,26,27,31,16,15,13,14,17,21,18,20,19,42,39,41,40,43/E:(6,7)(15,16)(25,26)(27,28)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17d21;s18s26s27;s28s29s37;s19s38;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;s42;/rC:-13.0382,9.2289,0;;-13.0399,8.2289,0;-12.1742,9.7325,0;0,-1.0057,0;-7.8226,9.2378,0;.8679,.5079,0;-12.1687,7.7273,0;-11.3031,9.2309,0;.8679,-1.5033,0;-6.9574,8.7363,0;-8.6925,8.7341,0;1.7358,0,0;3.4735,.0022,0;-11.2959,8.2258,0;-7.8232,7.2326,0;1.7371,-1.0057,0;-6.9533,7.7363,0;2.6012,.5067,0;-8.6972,7.729,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;-5.2226,7.7433,0;-6.086,6.2386,0;-4.3508,7.2431,0;-5.2142,5.7384,0;-7.8159,5.4826,0;-10.4293,7.7269,0;-.8729,4.2474,0;-1.7403,4.7451,0;-.0056,3.7497,0;-2.6076,5.2428,0;.8618,3.2521,0;-3.475,5.7405,0;1.7292,2.7544,0;2.6038,-1.5046,0;-6.0859,7.2386,0;-4.3423,6.2382,0;2.5965,2.2567,0;-9.5626,7.2279,0;-13.4715,9.4784,0;-.4337,.2487,0;-13.4729,7.979,0;-12.1755,10.2325,0;-.4326,-1.2564,0;-7.8225,9.7378,0;.8679,1.0079,0;-12.1696,7.2273,0;-10.8711,9.4827,0;.8677,-2.0033,0;-6.5247,8.9868,0;-9.1251,8.9849,0;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;-5.5457,8.1249,0;-4.9026,8.1275,0;-6.2562,5.7685,0;-6.5785,6.325,0;-4.182,7.7137,0;-3.8579,7.1595,0;-4.8933,5.355,0;-5.5353,5.3551,0;-8.3159,5.4806,0;-7.3159,5.4847,0;-7.8138,4.9827,0;-10.6787,7.2936,0;-10.1798,8.1602,0;-.6241,4.6811,0;-1.1218,3.8138,0;-1.9891,4.3114,0;-1.4914,5.1788,0;.2433,4.1834,0;-.2544,3.3161,0;-2.8565,4.8091,0;-2.3588,5.6765,0;1.1106,3.6857,0;.613,2.8184,0;-3.7238,5.3068,0;-3.2261,6.1742,0;1.978,3.1881,0;1.4803,2.3207,0;3.0289,2.5078,0;
Duplicates	CHEMBL5193824_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193824_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193824_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193824_p0.sdf