CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101719_s0_p7 (1847)

Formula C₃₁H₄₀N₃O₂

MW 486.68

InChIKey RPGDQMYAMWXMLX-IIOBQFHDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 5.8662

PSA 40.38

MR 157.324

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.48422

PM7_Total_Energy_ev -5489.68876

PM7_Electronic_Energy_ev -59788.41947

PM7_Dipole_Debye 18.87111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.056

PM7_LUMO_Energy_ev -3.487

PM7_COSMO_Area_square_ang 456.52

PM7_COSMO_Volue_cubic_ang 644.23

PM7_Electron_Affinity_ev 3.487

PM7_Ionization_Energy_ev 10.056

PM7_Energy_Gap_ev 6.569

PM7_Global_Hardness_ev 3.2845

PM7_Global_Softness_ev 0.3044603440401888

PM7_Chemical_Potential_ev -6.7715

PM7_Electronigativity_ev 6.7715

PM7_Back_Donation_Energy_ev -0.821125

PM7_Electrophilicity_ev 6.980242388491399

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

SMILES c1cc(cc(c1)N(C)C)N2CCc3cc(ccc3C2(c4ccc(cc4)OCC[NH+]5CCCCC5)C)O

Canonical_SMILES Oc1ccc2c(c1)CCN([C@@]2(C)c1ccc(cc1)OCC[NH+]1CCCCC1)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/p+1/fC31H40N3O2/h33H/q+1

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/p+1/t31-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;-5.8725,5.5315,0;-5.0061,6.0308,0;-5.8791,4.5315,0;3.4805,-.0073,0;-4.1374,5.525,0;-5.0105,4.0256,0;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;-4.1352,4.5198,0;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;-6.3653,5.447,0;-6.0422,6.0018,0;-5.3268,6.4144,0;-4.6836,6.4129,0;-6.0523,4.0624,0;-6.371,4.6211,0;3.9733,.077,0;3.6487,-.4782,0;-3.9656,5.9945,0;-3.645,5.4382,0;-4.692,3.6402,0;-5.334,3.6444,0;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;-3.9669,4.049,0;

Duplicates CHEMBL101719_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101719_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101719_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101719_s0_p7.sdf

Formula	C₃₁H₄₀N₃O₂
MW	486.68
InChIKey	RPGDQMYAMWXMLX-IIOBQFHDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	5.8662
PSA	40.38
MR	157.324
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.48422
PM7_Total_Energy_ev	-5489.68876
PM7_Electronic_Energy_ev	-59788.41947
PM7_Dipole_Debye	18.87111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.056
PM7_LUMO_Energy_ev	-3.487
PM7_COSMO_Area_square_ang	456.52
PM7_COSMO_Volue_cubic_ang	644.23
PM7_Electron_Affinity_ev	3.487
PM7_Ionization_Energy_ev	10.056
PM7_Energy_Gap_ev	6.569
PM7_Global_Hardness_ev	3.2845
PM7_Global_Softness_ev	0.3044603440401888
PM7_Chemical_Potential_ev	-6.7715
PM7_Electronigativity_ev	6.7715
PM7_Back_Donation_Energy_ev	-0.821125
PM7_Electrophilicity_ev	6.980242388491399
OPENEYE_Name	(1~{S})-2-[3-(dimethylamino)phenyl]-1-methyl-1-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILES	c1cc(cc(c1)N(C)C)N2CCc3cc(ccc3C2(c4ccc(cc4)OCC[NH+]5CCCCC5)C)O
Canonical_SMILES	Oc1ccc2c(c1)CCN([C@@]2(C)c1ccc(cc1)OCC[NH+]1CCCCC1)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/p+1/fC31H40N3O2/h33H/q+1
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/p+1/t31-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;-5.8725,5.5315,0;-5.0061,6.0308,0;-5.8791,4.5315,0;3.4805,-.0073,0;-4.1374,5.525,0;-5.0105,4.0256,0;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;-4.1352,4.5198,0;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;-6.3653,5.447,0;-6.0422,6.0018,0;-5.3268,6.4144,0;-4.6836,6.4129,0;-6.0523,4.0624,0;-6.371,4.6211,0;3.9733,.077,0;3.6487,-.4782,0;-3.9656,5.9945,0;-3.645,5.4382,0;-4.692,3.6402,0;-5.334,3.6444,0;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;-3.9669,4.049,0;
Duplicates	CHEMBL101719_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101719_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101719_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101719_s0_p7.sdf