CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100231_s0_p0 (250)

Formula C₃₂H₄₀N₂O₂

MW 484.68

InChIKey DKSQEJYZOQNOID-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.62

logP 6.7094

PSA 35.94

MR 156.734

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.97044

PM7_Total_Energy_ev -5432.88563

PM7_Electronic_Energy_ev -54735.37266

PM7_Dipole_Debye 2.53901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.158

PM7_LUMO_Energy_ev 0.149

PM7_COSMO_Area_square_ang 517.87

PM7_COSMO_Volue_cubic_ang 628.81

PM7_Electron_Affinity_ev -0.149

PM7_Ionization_Energy_ev 8.158

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.0045

PM7_Electronigativity_ev 4.0045

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 1.930422565306368

OPENEYE_Name (1~{S},2~{R})-2-(4-isopropylphenyl)-1-methyl-1-[4-[2-(1-piperidyl)ethoxy]phenyl]-3,4-dihydroisoquinolin-6-ol

SMILES c1cc(ccc1C2(c3ccc(cc3CCN2c4ccc(cc4)C(C)C)O)C)OCCN5CCCCC5

Canonical_SMILES Oc1ccc2c(c1)CCN([C@@]2(C)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)C(C)C

InChI 1/C32H40N2O2/c1-24(2)25-7-11-28(12-8-25)34-20-17-26-23-29(35)13-16-31(26)32(34,3)27-9-14-30(15-10-27)36-22-21-33-18-5-4-6-19-33/h7-16,23-24,35H,4-6,17-22H2,1-3H3

InChI_3D 1S/C32H40N2O2/c1-24(2)25-7-11-28(12-8-25)34-20-17-26-23-29(35)13-16-31(26)32(34,3)27-9-14-30(15-10-27)36-22-21-33-18-5-4-6-19-33/h7-16,23-24,35H,4-6,17-22H2,1-3H3/t32-/m0/s1

AuxInfo 1/0/N:28,29,27,20,21,22,4,5,1,2,6,7,10,8,9,3,19,24,25,23,30,31,11,32,15,14,12,16,18,17,13,26,34,33,35,36/E:(1,2)(5,6)(7,8)(9,10)(11,12)(14,15)(18,19)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d1;s2;d3;;s1d2;s3;s11d13;s4d5;s6d7;s8d9;s10d11;s14;;s20;s20;s19;s21;s22;s12s13;s26;;;;s30;s15s28s29;s16s23s26;s24s25s30;s18;s17s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s35;/rC:.5053,2.6803,0;1.8364,3.7932,0;.8707,1.5185,0;6.749,1.8642,0;5.8895,3.3713,0;5.8758,1.3662,0;5.0163,2.8734,0;-.1394,3.4514,0;1.1916,4.5643,0;0,1.0089,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;6.7514,2.8642,0;5.005,1.8683,0;.2004,4.3974,0;;2.6039,-.5053,0;-5.3768,4.3031,0;-5.0359,5.2432,0;-4.7376,3.5341,0;3.4805,-.0073,0;-4.0457,5.4161,0;-3.7474,3.7069,0;2.6125,1.5125,0;3.2584,2.2759,0;7.7762,4.5998,0;8.7669,2.8624,0;-2.4113,4.8207,0;-1.4261,4.9926,0;8.2716,3.7311,0;3.4848,1.0014,0;-3.3964,4.6488,0;-.8653,-.5013,0;-.441,5.1645,0;.3342,2.2105,0;2.329,3.8784,0;.8707,2.0185,0;7.181,1.6125,0;5.8929,3.8713,0;5.8746,.8662,0;4.5854,3.127,0;-.6317,3.364,0;1.3648,5.0334,0;-.4338,1.2576,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;-5.6993,3.921,0;-5.8097,4.5535,0;-5.5283,5.33,0;-5.0355,5.7432,0;-4.5679,3.0638,0;-5.1715,3.2857,0;3.9733,.077,0;3.6487,-.4782,0;-4.2168,5.8859,0;-3.6132,5.667,0;-3.2555,3.6173,0;-3.7492,3.2069,0;3.6401,1.953,0;2.8767,2.5989,0;3.5814,2.6576,0;7.3419,4.3521,0;8.2105,4.8475,0;7.5285,5.0341,0;9.2013,3.1101,0;8.3326,2.6147,0;9.0146,2.4281,0;-2.3253,4.3281,0;-2.4972,5.3132,0;-1.5121,5.4852,0;-1.3402,4.5,0;8.7059,3.9788,0;-.8646,-1.0013,0;

Duplicates CHEMBL100231_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100231_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100231_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100231_s0_p0.sdf

Formula	C₃₂H₄₀N₂O₂
MW	484.68
InChIKey	DKSQEJYZOQNOID-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.62
logP	6.7094
PSA	35.94
MR	156.734
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.97044
PM7_Total_Energy_ev	-5432.88563
PM7_Electronic_Energy_ev	-54735.37266
PM7_Dipole_Debye	2.53901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.158
PM7_LUMO_Energy_ev	0.149
PM7_COSMO_Area_square_ang	517.87
PM7_COSMO_Volue_cubic_ang	628.81
PM7_Electron_Affinity_ev	-0.149
PM7_Ionization_Energy_ev	8.158
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.0045
PM7_Electronigativity_ev	4.0045
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	1.930422565306368
OPENEYE_Name	(1~{S},2~{R})-2-(4-isopropylphenyl)-1-methyl-1-[4-[2-(1-piperidyl)ethoxy]phenyl]-3,4-dihydroisoquinolin-6-ol
SMILES	c1cc(ccc1C2(c3ccc(cc3CCN2c4ccc(cc4)C(C)C)O)C)OCCN5CCCCC5
Canonical_SMILES	Oc1ccc2c(c1)CCN([C@@]2(C)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)C(C)C
InChI	1/C32H40N2O2/c1-24(2)25-7-11-28(12-8-25)34-20-17-26-23-29(35)13-16-31(26)32(34,3)27-9-14-30(15-10-27)36-22-21-33-18-5-4-6-19-33/h7-16,23-24,35H,4-6,17-22H2,1-3H3
InChI_3D	1S/C32H40N2O2/c1-24(2)25-7-11-28(12-8-25)34-20-17-26-23-29(35)13-16-31(26)32(34,3)27-9-14-30(15-10-27)36-22-21-33-18-5-4-6-19-33/h7-16,23-24,35H,4-6,17-22H2,1-3H3/t32-/m0/s1
AuxInfo	1/0/N:28,29,27,20,21,22,4,5,1,2,6,7,10,8,9,3,19,24,25,23,30,31,11,32,15,14,12,16,18,17,13,26,34,33,35,36/E:(1,2)(5,6)(7,8)(9,10)(11,12)(14,15)(18,19)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d1;s2;d3;;s1d2;s3;s11d13;s4d5;s6d7;s8d9;s10d11;s14;;s20;s20;s19;s21;s22;s12s13;s26;;;;s30;s15s28s29;s16s23s26;s24s25s30;s18;s17s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s35;/rC:.5053,2.6803,0;1.8364,3.7932,0;.8707,1.5185,0;6.749,1.8642,0;5.8895,3.3713,0;5.8758,1.3662,0;5.0163,2.8734,0;-.1394,3.4514,0;1.1916,4.5643,0;0,1.0089,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;6.7514,2.8642,0;5.005,1.8683,0;.2004,4.3974,0;;2.6039,-.5053,0;-5.3768,4.3031,0;-5.0359,5.2432,0;-4.7376,3.5341,0;3.4805,-.0073,0;-4.0457,5.4161,0;-3.7474,3.7069,0;2.6125,1.5125,0;3.2584,2.2759,0;7.7762,4.5998,0;8.7669,2.8624,0;-2.4113,4.8207,0;-1.4261,4.9926,0;8.2716,3.7311,0;3.4848,1.0014,0;-3.3964,4.6488,0;-.8653,-.5013,0;-.441,5.1645,0;.3342,2.2105,0;2.329,3.8784,0;.8707,2.0185,0;7.181,1.6125,0;5.8929,3.8713,0;5.8746,.8662,0;4.5854,3.127,0;-.6317,3.364,0;1.3648,5.0334,0;-.4338,1.2576,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;-5.6993,3.921,0;-5.8097,4.5535,0;-5.5283,5.33,0;-5.0355,5.7432,0;-4.5679,3.0638,0;-5.1715,3.2857,0;3.9733,.077,0;3.6487,-.4782,0;-4.2168,5.8859,0;-3.6132,5.667,0;-3.2555,3.6173,0;-3.7492,3.2069,0;3.6401,1.953,0;2.8767,2.5989,0;3.5814,2.6576,0;7.3419,4.3521,0;8.2105,4.8475,0;7.5285,5.0341,0;9.2013,3.1101,0;8.3326,2.6147,0;9.0146,2.4281,0;-2.3253,4.3281,0;-2.4972,5.3132,0;-1.5121,5.4852,0;-1.3402,4.5,0;8.7059,3.9788,0;-.8646,-1.0013,0;
Duplicates	CHEMBL100231_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100231_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100231_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100231_s0_p0.sdf