CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103305_s0_p0 (3410)

Formula C₂₉H₃₃ClN₂O₂

MW 477.04

InChIKey IOFOGLZEKKPQKF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

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 6.16

logP 6.2394

PSA 35.94

MR 147.164

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.06553

PM7_Total_Energy_ev -5236.30016

PM7_Electronic_Energy_ev -51715.42617

PM7_Dipole_Debye 2.94319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 456.69

PM7_COSMO_Volue_cubic_ang 602.82

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -4.2645

PM7_Electronigativity_ev 4.2645

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 2.180832264060439

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

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

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

InChI 1/C29H33ClN2O2/c1-29(23-8-11-27(12-9-23)34-19-18-31-15-3-2-4-16-31)28-13-10-26(33)20-22(28)14-17-32(29)25-7-5-6-24(30)21-25/h5-13,20-21,33H,2-4,14-19H2,1H3

InChI_3D 1S/C29H33ClN2O2/c1-29(23-8-11-27(12-9-23)34-19-18-31-15-3-2-4-16-31)28-13-10-26(33)20-22(28)14-17-32(29)25-7-5-6-24(30)21-25/h5-13,20-21,33H,2-4,14-19H2,1H3/t29-/m0/s1

AuxInfo 1/0/N:27,20,21,22,1,9,5,2,3,8,6,7,4,19,24,25,23,28,29,10,11,14,12,18,15,17,16,13,26,34,31,30,32,33/E:(3,4)(8,9)(11,12)(15,16)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;d4;s1;;;s2d3;s4;s10d13;s5d11;s6d7;s8d10;d9s11;s14;;s20;s20;s19;s21;s22;s12s13;s26;;s28;s15s23s26;s24s25s28;s17;s16s29;s18;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;/rC:5.8783,3.3675,0;.5053,2.6803,0;1.8364,3.7932,0;.8707,1.5185,0;5.0118,2.8683,0;-.1394,3.4514,0;1.1916,4.5643,0;0,1.0089,0;6.7469,2.8615,0;.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;-.441,5.1645,0;7.613,1.353,0;5.8795,3.8675,0;.3342,2.2105,0;2.329,3.8784,0;.8707,2.0185,0;4.5797,3.12,0;-.6317,3.364,0;1.3648,5.0334,0;-.4338,1.2576,0;7.1801,3.1111,0;.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;

Duplicates CHEMBL103305_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103305_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103305_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103305_s0_p0.sdf

Formula	C₂₉H₃₃ClN₂O₂
MW	477.04
InChIKey	IOFOGLZEKKPQKF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
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	6.16
logP	6.2394
PSA	35.94
MR	147.164
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.06553
PM7_Total_Energy_ev	-5236.30016
PM7_Electronic_Energy_ev	-51715.42617
PM7_Dipole_Debye	2.94319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	456.69
PM7_COSMO_Volue_cubic_ang	602.82
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-4.2645
PM7_Electronigativity_ev	4.2645
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	2.180832264060439
OPENEYE_Name	(1~{S},2~{R})-2-(3-chlorophenyl)-1-methyl-1-[4-[2-(1-piperidyl)ethoxy]phenyl]-3,4-dihydroisoquinolin-6-ol
SMILES	c1cc(cc(c1)Cl)N2CCc3cc(ccc3C2(c4ccc(cc4)OCCN5CCCCC5)C)O
Canonical_SMILES	Oc1ccc2c(c1)CCN([C@@]2(C)c1ccc(cc1)OCCN1CCCCC1)c1cccc(c1)Cl
InChI	1/C29H33ClN2O2/c1-29(23-8-11-27(12-9-23)34-19-18-31-15-3-2-4-16-31)28-13-10-26(33)20-22(28)14-17-32(29)25-7-5-6-24(30)21-25/h5-13,20-21,33H,2-4,14-19H2,1H3
InChI_3D	1S/C29H33ClN2O2/c1-29(23-8-11-27(12-9-23)34-19-18-31-15-3-2-4-16-31)28-13-10-26(33)20-22(28)14-17-32(29)25-7-5-6-24(30)21-25/h5-13,20-21,33H,2-4,14-19H2,1H3/t29-/m0/s1
AuxInfo	1/0/N:27,20,21,22,1,9,5,2,3,8,6,7,4,19,24,25,23,28,29,10,11,14,12,18,15,17,16,13,26,34,31,30,32,33/E:(3,4)(8,9)(11,12)(15,16)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;d4;s1;;;s2d3;s4;s10d13;s5d11;s6d7;s8d10;d9s11;s14;;s20;s20;s19;s21;s22;s12s13;s26;;s28;s15s23s26;s24s25s28;s17;s16s29;s18;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;/rC:5.8783,3.3675,0;.5053,2.6803,0;1.8364,3.7932,0;.8707,1.5185,0;5.0118,2.8683,0;-.1394,3.4514,0;1.1916,4.5643,0;0,1.0089,0;6.7469,2.8615,0;.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;-.441,5.1645,0;7.613,1.353,0;5.8795,3.8675,0;.3342,2.2105,0;2.329,3.8784,0;.8707,2.0185,0;4.5797,3.12,0;-.6317,3.364,0;1.3648,5.0334,0;-.4338,1.2576,0;7.1801,3.1111,0;.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;
Duplicates	CHEMBL103305_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103305_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103305_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103305_s0_p0.sdf