CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100617_s0_p7 (648)

Formula C₂₉H₃₅N₂O₃

MW 459.61

InChIKey UWLIBOKLGCNWFW-AAXIKZCJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 5.5058

PSA 57.37

MR 145.14

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.70563

PM7_Total_Energy_ev -5285.60224

PM7_Electronic_Energy_ev -50889.25022

PM7_Dipole_Debye 26.78917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.117

PM7_LUMO_Energy_ev -3.899

PM7_COSMO_Area_square_ang 470.14

PM7_COSMO_Volue_cubic_ang 584.3

PM7_Electron_Affinity_ev 3.899

PM7_Ionization_Energy_ev 10.117

PM7_Energy_Gap_ev 6.218

PM7_Global_Hardness_ev 3.109

PM7_Global_Softness_ev 0.32164683177870695

PM7_Chemical_Potential_ev -7.008

PM7_Electronigativity_ev 7.008

PM7_Back_Donation_Energy_ev -0.77725

PM7_Electrophilicity_ev 7.898369893856546

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

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

Canonical_SMILES Oc1ccc2c(c1)CCN([C@@]2(C)c1ccc(cc1)OCC[NH+]1CCCCC1)c1cccc(c1)O

InChI 1/C29H34N2O3/c1-29(23-8-11-27(12-9-23)34-19-18-30-15-3-2-4-16-30)28-13-10-26(33)20-22(28)14-17-31(29)24-6-5-7-25(32)21-24/h5-13,20-21,32-33H,2-4,14-19H2,1H3/p+1/fC29H35N2O3/h30H/q+1

InChI_3D 1S/C29H34N2O3/c1-29(23-8-11-27(12-9-23)34-19-18-30-15-3-2-4-16-30)28-13-10-26(33)20-22(28)14-17-31(29)24-6-5-7-25(32)21-24/h5-13,20-21,32-33H,2-4,14-19H2,1H3/p+1/t29-/m0/s1

AuxInfo 1/1/N:27,20,21,22,1,5,6,2,3,9,7,8,4,19,24,25,23,28,29,10,11,14,12,15,18,17,16,13,26,31,30,33,32,34/E:(3,4)(8,9)(11,12)(15,16)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s3;d4;;;s2d3;s4;s10d13;s5d11;s7d8;s9d10;d6s11;s14;;s20;s20;s19;s21;s22;s12s13;s26;;s28;s15s23s26;s24s25s28;s17;s18;s16s29;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;s29;s29;s32;s33;s31;/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;.2004,4.3974,0;;6.7489,1.8564,0;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;-2.4113,4.8207,0;-1.4261,4.9926,0;3.4848,1.0014,0;-4.1352,4.5198,0;-.8653,-.5013,0;7.613,1.353,0;-.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;-2.3253,4.3281,0;-2.4972,5.3132,0;-1.5121,5.4852,0;-1.3402,4.5,0;-.8646,-1.0013,0;8.047,1.6013,0;-3.9669,4.049,0;

Duplicates CHEMBL100617_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100617_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100617_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100617_s0_p7.sdf

Formula	C₂₉H₃₅N₂O₃
MW	459.61
InChIKey	UWLIBOKLGCNWFW-AAXIKZCJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	5.5058
PSA	57.37
MR	145.14
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.70563
PM7_Total_Energy_ev	-5285.60224
PM7_Electronic_Energy_ev	-50889.25022
PM7_Dipole_Debye	26.78917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.117
PM7_LUMO_Energy_ev	-3.899
PM7_COSMO_Area_square_ang	470.14
PM7_COSMO_Volue_cubic_ang	584.3
PM7_Electron_Affinity_ev	3.899
PM7_Ionization_Energy_ev	10.117
PM7_Energy_Gap_ev	6.218
PM7_Global_Hardness_ev	3.109
PM7_Global_Softness_ev	0.32164683177870695
PM7_Chemical_Potential_ev	-7.008
PM7_Electronigativity_ev	7.008
PM7_Back_Donation_Energy_ev	-0.77725
PM7_Electrophilicity_ev	7.898369893856546
OPENEYE_Name	(1~{S},2~{R})-2-(3-hydroxyphenyl)-1-methyl-1-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILES	c1cc(cc(c1)O)N2CCc3cc(ccc3C2(c4ccc(cc4)OCC[NH+]5CCCCC5)C)O
Canonical_SMILES	Oc1ccc2c(c1)CCN([C@@]2(C)c1ccc(cc1)OCC[NH+]1CCCCC1)c1cccc(c1)O
InChI	1/C29H34N2O3/c1-29(23-8-11-27(12-9-23)34-19-18-30-15-3-2-4-16-30)28-13-10-26(33)20-22(28)14-17-31(29)24-6-5-7-25(32)21-24/h5-13,20-21,32-33H,2-4,14-19H2,1H3/p+1/fC29H35N2O3/h30H/q+1
InChI_3D	1S/C29H34N2O3/c1-29(23-8-11-27(12-9-23)34-19-18-30-15-3-2-4-16-30)28-13-10-26(33)20-22(28)14-17-31(29)24-6-5-7-25(32)21-24/h5-13,20-21,32-33H,2-4,14-19H2,1H3/p+1/t29-/m0/s1
AuxInfo	1/1/N:27,20,21,22,1,5,6,2,3,9,7,8,4,19,24,25,23,28,29,10,11,14,12,15,18,17,16,13,26,31,30,33,32,34/E:(3,4)(8,9)(11,12)(15,16)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s3;d4;;;s2d3;s4;s10d13;s5d11;s7d8;s9d10;d6s11;s14;;s20;s20;s19;s21;s22;s12s13;s26;;s28;s15s23s26;s24s25s28;s17;s18;s16s29;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;s29;s29;s32;s33;s31;/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;.2004,4.3974,0;;6.7489,1.8564,0;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;-2.4113,4.8207,0;-1.4261,4.9926,0;3.4848,1.0014,0;-4.1352,4.5198,0;-.8653,-.5013,0;7.613,1.353,0;-.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;-2.3253,4.3281,0;-2.4972,5.3132,0;-1.5121,5.4852,0;-1.3402,4.5,0;-.8646,-1.0013,0;8.047,1.6013,0;-3.9669,4.049,0;
Duplicates	CHEMBL100617_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100617_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100617_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100617_s0_p7.sdf