CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111760_s0_p0 (12839)

Formula C₂₅H₃₃N₃O₂

MW 407.55

InChIKey GQMJKOKDIZUSHW-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

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 0

XLogP3 0

XLogP 3.45

logP 3.8374

PSA 44.81

MR 128.377

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.51131

PM7_Total_Energy_ev -4664.85503

PM7_Electronic_Energy_ev -42382.88445

PM7_Dipole_Debye 4.9203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.832

PM7_LUMO_Energy_ev 0.294

PM7_COSMO_Area_square_ang 438.73

PM7_COSMO_Volue_cubic_ang 524.01

PM7_Electron_Affinity_ev -0.294

PM7_Ionization_Energy_ev 7.832

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -3.769

PM7_Electronigativity_ev 3.769

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 1.7481369677578145

OPENEYE_Name (1~{R})-5-methoxy-~{N}-[3-(4-phenylpiperazin-1-yl)propyl]tetralin-1-carboxamide

SMILES c1ccc(cc1)N2CCN(CC2)CCCNC(=O)C3c4cccc(c4CCC3)OC

Canonical_SMILES COc1cccc2c1CCC[C@H]2C(=O)NCCCN1CCN(CC1)c1ccccc1

InChI 1/C25H33N3O2/c1-30-24-13-6-10-21-22(24)11-5-12-23(21)25(29)26-14-7-15-27-16-18-28(19-17-27)20-8-3-2-4-9-20/h2-4,6,8-10,13,23H,5,7,11-12,14-19H2,1H3,(H,26,29)/f/h26H

InChI_3D 1S/C25H33N3O2/c1-30-24-13-6-10-21-22(24)11-5-12-23(21)25(29)26-14-7-15-27-16-18-28(19-17-27)20-8-3-2-4-9-20/h2-4,6,8-10,13,23H,5,7,11-12,14-19H2,1H3,(H,26,29)/t23-/m1/s1

AuxInfo 1/1/N:22,1,2,3,15,4,23,6,7,5,14,16,8,25,24,19,20,17,18,11,9,10,21,12,13,28,27,26,29,30/E:(3,4)(8,9)(16,17)(18,19)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;;s10;s14;s15;;;s17;s18;s9s13s16;;;s23;s23;s11s17s18;s19s20s24;s13s25;d13;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-2.312,6.4699,0;-1.3214,6.6426,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-2.9614,7.2378,0;-.9866,7.5907,0;-1.635,8.3595,0;.8674,-1.4976,0;-2.6201,8.1784,0;.0014,6.0126,0;-1.2953,9.3001,0;-.3067,9.4799,0;.3417,8.7111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,7.7626,0;-4.2502,8.764,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,5.5126,0;-.8647,5.5126,0;-3.2661,8.9417,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-2.4826,5.9999,0;-.9986,6.2608,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-3.4536,7.1498,0;-1.2975,9.8001,0;-1.788,9.3852,0;.1254,9.7314,0;-.4798,9.9489,0;.7757,8.4628,0;.6619,9.0951,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.494,7.6769,0;-4.1613,8.272,0;-4.339,9.2561,0;-4.7422,8.6752,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3004,5.7626,0;

Duplicates CHEMBL111760_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111760_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111760_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111760_s0_p0.sdf

Formula	C₂₅H₃₃N₃O₂
MW	407.55
InChIKey	GQMJKOKDIZUSHW-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
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	0
XLogP3	0
XLogP	3.45
logP	3.8374
PSA	44.81
MR	128.377
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.51131
PM7_Total_Energy_ev	-4664.85503
PM7_Electronic_Energy_ev	-42382.88445
PM7_Dipole_Debye	4.9203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.832
PM7_LUMO_Energy_ev	0.294
PM7_COSMO_Area_square_ang	438.73
PM7_COSMO_Volue_cubic_ang	524.01
PM7_Electron_Affinity_ev	-0.294
PM7_Ionization_Energy_ev	7.832
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-3.769
PM7_Electronigativity_ev	3.769
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	1.7481369677578145
OPENEYE_Name	(1~{R})-5-methoxy-~{N}-[3-(4-phenylpiperazin-1-yl)propyl]tetralin-1-carboxamide
SMILES	c1ccc(cc1)N2CCN(CC2)CCCNC(=O)C3c4cccc(c4CCC3)OC
Canonical_SMILES	COc1cccc2c1CCC[C@H]2C(=O)NCCCN1CCN(CC1)c1ccccc1
InChI	1/C25H33N3O2/c1-30-24-13-6-10-21-22(24)11-5-12-23(21)25(29)26-14-7-15-27-16-18-28(19-17-27)20-8-3-2-4-9-20/h2-4,6,8-10,13,23H,5,7,11-12,14-19H2,1H3,(H,26,29)/f/h26H
InChI_3D	1S/C25H33N3O2/c1-30-24-13-6-10-21-22(24)11-5-12-23(21)25(29)26-14-7-15-27-16-18-28(19-17-27)20-8-3-2-4-9-20/h2-4,6,8-10,13,23H,5,7,11-12,14-19H2,1H3,(H,26,29)/t23-/m1/s1
AuxInfo	1/1/N:22,1,2,3,15,4,23,6,7,5,14,16,8,25,24,19,20,17,18,11,9,10,21,12,13,28,27,26,29,30/E:(3,4)(8,9)(16,17)(18,19)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;;s10;s14;s15;;;s17;s18;s9s13s16;;;s23;s23;s11s17s18;s19s20s24;s13s25;d13;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-2.312,6.4699,0;-1.3214,6.6426,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-2.9614,7.2378,0;-.9866,7.5907,0;-1.635,8.3595,0;.8674,-1.4976,0;-2.6201,8.1784,0;.0014,6.0126,0;-1.2953,9.3001,0;-.3067,9.4799,0;.3417,8.7111,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,7.7626,0;-4.2502,8.764,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,5.5126,0;-.8647,5.5126,0;-3.2661,8.9417,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-2.4826,5.9999,0;-.9986,6.2608,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-3.4536,7.1498,0;-1.2975,9.8001,0;-1.788,9.3852,0;.1254,9.7314,0;-.4798,9.9489,0;.7757,8.4628,0;.6619,9.0951,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.494,7.6769,0;-4.1613,8.272,0;-4.339,9.2561,0;-4.7422,8.6752,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;1.3004,5.7626,0;
Duplicates	CHEMBL111760_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111760_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111760_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111760_s0_p0.sdf