CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101719_s0_p0 (1846)

Formula C₃₁H₃₉N₃O₂

MW 485.67

InChIKey RPGDQMYAMWXMLX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 5.652

PSA 39.18

MR 156.361

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.71414

PM7_Total_Energy_ev -5482.055

PM7_Electronic_Energy_ev -55874.67514

PM7_Dipole_Debye 3.21584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.509

PM7_LUMO_Energy_ev 0.173

PM7_COSMO_Area_square_ang 503.07

PM7_COSMO_Volue_cubic_ang 628.15

PM7_Electron_Affinity_ev -0.173

PM7_Ionization_Energy_ev 7.509

PM7_Energy_Gap_ev 7.682

PM7_Global_Hardness_ev 3.841

PM7_Global_Softness_ev 0.26034886748242647

PM7_Chemical_Potential_ev -3.668

PM7_Electronigativity_ev 3.668

PM7_Back_Donation_Energy_ev -0.96025

PM7_Electrophilicity_ev 1.7513959906274408

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

SMILES c1cc(cc(c1)N(C)C)N2CCc3cc(ccc3C2(c4ccc(cc4)OCCN5CCCCC5)C)O

Canonical_SMILES Oc1ccc2c(c1)CCN([C@@]2(C)c1ccc(cc1)OCCN1CCCCC1)c1cccc(c1)N(C)C

InChI 1/C31H39N3O2/c1-31(25-10-13-29(14-11-25)36-21-20-33-17-5-4-6-18-33)30-15-12-28(35)22-24(30)16-19-34(31)27-9-7-8-26(23-27)32(2)3/h7-15,22-23,35H,4-6,16-21H2,1-3H3

InChI_3D 1S/C31H39N3O2/c1-31(25-10-13-29(14-11-25)36-21-20-33-17-5-4-6-18-33)30-15-12-28(35)22-24(30)16-19-34(31)27-9-7-8-26(23-27)32(2)3/h7-15,22-23,35H,4-6,16-21H2,1-3H3/t31-/m0/s1

AuxInfo 1/0/N:27,28,29,20,21,22,1,6,5,2,3,9,7,8,4,19,24,25,23,30,31,10,11,14,12,16,15,18,17,13,26,34,33,32,35,36/E:(2,3)(5,6)(10,11)(13,14)(17,18)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s3;d4;;;s2d3;s4;s10d13;s5d11;d6s11;s7d8;s9d10;s14;;s20;s20;s19;s21;s22;s12s13;s26;;;;s30;s15s23s26;s24s25s30;s16s28s29;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;s35;/rC:5.8783,3.3675,0;.5053,2.6803,0;1.8364,3.7932,0;.8707,1.5185,0;5.0118,2.8683,0;6.7469,2.8615,0;-.1394,3.4514,0;1.1916,4.5643,0;0,1.0089,0;.8707,-.4993,0;5.8736,1.3623,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;5.005,1.8683,0;6.7489,1.8564,0;.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;8.481,1.8496,0;7.6091,.353,0;-2.4113,4.8207,0;-1.4261,4.9926,0;3.4848,1.0014,0;-3.3964,4.6488,0;7.613,1.353,0;-.8653,-.5013,0;-.441,5.1645,0;5.8795,3.8675,0;.3342,2.2105,0;2.329,3.8784,0;.8707,2.0185,0;4.5797,3.12,0;7.1801,3.1111,0;-.6317,3.364,0;1.3648,5.0334,0;-.4338,1.2576,0;.8712,-.9993,0;5.8701,.8623,0;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;8.7293,1.4157,0;8.2326,2.2836,0;8.9149,2.098,0;8.1091,.3511,0;7.1091,.3549,0;7.6072,-.147,0;-2.3253,4.3281,0;-2.4972,5.3132,0;-1.5121,5.4852,0;-1.3402,4.5,0;-.8646,-1.0013,0;

Duplicates CHEMBL101719_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101719_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101719_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101719_s0_p0.sdf

Formula	C₃₁H₃₉N₃O₂
MW	485.67
InChIKey	RPGDQMYAMWXMLX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	5.652
PSA	39.18
MR	156.361
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.71414
PM7_Total_Energy_ev	-5482.055
PM7_Electronic_Energy_ev	-55874.67514
PM7_Dipole_Debye	3.21584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.509
PM7_LUMO_Energy_ev	0.173
PM7_COSMO_Area_square_ang	503.07
PM7_COSMO_Volue_cubic_ang	628.15
PM7_Electron_Affinity_ev	-0.173
PM7_Ionization_Energy_ev	7.509
PM7_Energy_Gap_ev	7.682
PM7_Global_Hardness_ev	3.841
PM7_Global_Softness_ev	0.26034886748242647
PM7_Chemical_Potential_ev	-3.668
PM7_Electronigativity_ev	3.668
PM7_Back_Donation_Energy_ev	-0.96025
PM7_Electrophilicity_ev	1.7513959906274408
OPENEYE_Name	(1~{S})-2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-[2-(1-piperidyl)ethoxy]phenyl]-3,4-dihydroisoquinolin-6-ol
SMILES	c1cc(cc(c1)N(C)C)N2CCc3cc(ccc3C2(c4ccc(cc4)OCCN5CCCCC5)C)O
Canonical_SMILES	Oc1ccc2c(c1)CCN([C@@]2(C)c1ccc(cc1)OCCN1CCCCC1)c1cccc(c1)N(C)C
InChI	1/C31H39N3O2/c1-31(25-10-13-29(14-11-25)36-21-20-33-17-5-4-6-18-33)30-15-12-28(35)22-24(30)16-19-34(31)27-9-7-8-26(23-27)32(2)3/h7-15,22-23,35H,4-6,16-21H2,1-3H3
InChI_3D	1S/C31H39N3O2/c1-31(25-10-13-29(14-11-25)36-21-20-33-17-5-4-6-18-33)30-15-12-28(35)22-24(30)16-19-34(31)27-9-7-8-26(23-27)32(2)3/h7-15,22-23,35H,4-6,16-21H2,1-3H3/t31-/m0/s1
AuxInfo	1/0/N:27,28,29,20,21,22,1,6,5,2,3,9,7,8,4,19,24,25,23,30,31,10,11,14,12,16,15,18,17,13,26,34,33,32,35,36/E:(2,3)(5,6)(10,11)(13,14)(17,18)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s3;d4;;;s2d3;s4;s10d13;s5d11;d6s11;s7d8;s9d10;s14;;s20;s20;s19;s21;s22;s12s13;s26;;;;s30;s15s23s26;s24s25s30;s16s28s29;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;s35;/rC:5.8783,3.3675,0;.5053,2.6803,0;1.8364,3.7932,0;.8707,1.5185,0;5.0118,2.8683,0;6.7469,2.8615,0;-.1394,3.4514,0;1.1916,4.5643,0;0,1.0089,0;.8707,-.4993,0;5.8736,1.3623,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;5.005,1.8683,0;6.7489,1.8564,0;.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;8.481,1.8496,0;7.6091,.353,0;-2.4113,4.8207,0;-1.4261,4.9926,0;3.4848,1.0014,0;-3.3964,4.6488,0;7.613,1.353,0;-.8653,-.5013,0;-.441,5.1645,0;5.8795,3.8675,0;.3342,2.2105,0;2.329,3.8784,0;.8707,2.0185,0;4.5797,3.12,0;7.1801,3.1111,0;-.6317,3.364,0;1.3648,5.0334,0;-.4338,1.2576,0;.8712,-.9993,0;5.8701,.8623,0;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;8.7293,1.4157,0;8.2326,2.2836,0;8.9149,2.098,0;8.1091,.3511,0;7.1091,.3549,0;7.6072,-.147,0;-2.3253,4.3281,0;-2.4972,5.3132,0;-1.5121,5.4852,0;-1.3402,4.5,0;-.8646,-1.0013,0;
Duplicates	CHEMBL101719_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101719_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101719_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101719_s0_p0.sdf