CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100617_s0_p0 (647)

Formula C₂₉H₃₄N₂O₃

MW 458.6

InChIKey UWLIBOKLGCNWFW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 5.2916

PSA 56.17

MR 144.177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.90303

PM7_Total_Energy_ev -5278.33965

PM7_Electronic_Energy_ev -50222.13307

PM7_Dipole_Debye 0.81542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.398

PM7_LUMO_Energy_ev 0.06

PM7_COSMO_Area_square_ang 470.91

PM7_COSMO_Volue_cubic_ang 576.05

PM7_Electron_Affinity_ev -0.06

PM7_Ionization_Energy_ev 8.398

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -4.169

PM7_Electronigativity_ev 4.169

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 2.054925632537243

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

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

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

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/t29-/m0/s1

AuxInfo 1/0/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)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.3768,4.3031,0;-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;-2.4113,4.8207,0;-1.4261,4.9926,0;3.4848,1.0014,0;-3.3964,4.6488,0;-.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;-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;-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;

Duplicates CHEMBL100617_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100617_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100617_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100617_s0_p0.sdf

Formula	C₂₉H₃₄N₂O₃
MW	458.6
InChIKey	UWLIBOKLGCNWFW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	5.2916
PSA	56.17
MR	144.177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.90303
PM7_Total_Energy_ev	-5278.33965
PM7_Electronic_Energy_ev	-50222.13307
PM7_Dipole_Debye	0.81542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.398
PM7_LUMO_Energy_ev	0.06
PM7_COSMO_Area_square_ang	470.91
PM7_COSMO_Volue_cubic_ang	576.05
PM7_Electron_Affinity_ev	-0.06
PM7_Ionization_Energy_ev	8.398
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-4.169
PM7_Electronigativity_ev	4.169
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	2.054925632537243
OPENEYE_Name	(1~{S},2~{R})-2-(3-hydroxyphenyl)-1-methyl-1-[4-[2-(1-piperidyl)ethoxy]phenyl]-3,4-dihydroisoquinolin-6-ol
SMILES	c1cc(cc(c1)O)N2CCc3cc(ccc3C2(c4ccc(cc4)OCCN5CCCCC5)C)O
Canonical_SMILES	Oc1ccc2c(c1)CCN([C@@]2(C)c1ccc(cc1)OCCN1CCCCC1)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
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/t29-/m0/s1
AuxInfo	1/0/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)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.3768,4.3031,0;-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;-2.4113,4.8207,0;-1.4261,4.9926,0;3.4848,1.0014,0;-3.3964,4.6488,0;-.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;-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;-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;
Duplicates	CHEMBL100617_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100617_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100617_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100617_s0_p0.sdf