CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101083_s0_p0 (1151)

Formula C₂₉H₃₃FN₂O₂

MW 460.59

InChIKey KRKKFOHLNPZSHV-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 5.68

logP 5.7251

PSA 35.94

MR 142.112

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.06406

PM7_Total_Energy_ev -5435.04279

PM7_Electronic_Energy_ev -50171.63617

PM7_Dipole_Debye 0.82862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.079

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 469.55

PM7_COSMO_Volue_cubic_ang 573.79

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 8.079

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -4.037

PM7_Electronigativity_ev 4.037

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 2.016003092528451

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

SMILES c1cc(ccc1C2(c3ccc(cc3CCN2c4ccc(cc4)F)O)C)OCCN5CCCCC5

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

InChI 1/C29H33FN2O2/c1-29(23-5-12-27(13-6-23)34-20-19-31-16-3-2-4-17-31)28-14-11-26(33)21-22(28)15-18-32(29)25-9-7-24(30)8-10-25/h5-14,21,33H,2-4,15-20H2,1H3

InChI_3D 1S/C29H33FN2O2/c1-29(23-5-12-27(13-6-23)34-20-19-31-16-3-2-4-17-31)28-14-11-26(33)21-22(28)15-18-32(29)25-9-7-24(30)8-10-25/h5-14,21,33H,2-4,15-20H2,1H3/t29-/m0/s1

AuxInfo 1/0/N:27,20,21,22,1,2,9,10,4,5,8,6,7,3,19,24,25,23,28,29,11,14,12,18,15,17,16,13,26,34,31,30,32,33/E:(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s1d2;s3;s11d13;s4d5;s6d7;s8d11;s9d10;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:.5053,2.6803,0;1.8364,3.7932,0;.8707,1.5185,0;5.0074,2.8683,0;5.8669,1.3612,0;-.1394,3.4514,0;1.1916,4.5643,0;0,1.0089,0;5.8806,3.3663,0;6.7401,1.8591,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;5.005,1.8683,0;.2004,4.3974,0;;6.7514,2.8642,0;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;7.6201,3.3596,0;.3342,2.2105,0;2.329,3.8784,0;.8707,2.0185,0;4.5754,3.12,0;5.8635,.8612,0;-.6317,3.364,0;1.3648,5.0334,0;-.4338,1.2576,0;5.8818,3.8663,0;7.171,1.6055,0;.8712,-.9993,0;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 CHEMBL101083_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101083_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101083_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101083_s0_p0.sdf

Formula	C₂₉H₃₃FN₂O₂
MW	460.59
InChIKey	KRKKFOHLNPZSHV-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	5.68
logP	5.7251
PSA	35.94
MR	142.112
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.06406
PM7_Total_Energy_ev	-5435.04279
PM7_Electronic_Energy_ev	-50171.63617
PM7_Dipole_Debye	0.82862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.079
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	469.55
PM7_COSMO_Volue_cubic_ang	573.79
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	8.079
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-4.037
PM7_Electronigativity_ev	4.037
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	2.016003092528451
OPENEYE_Name	(1~{S})-2-(4-fluorophenyl)-1-methyl-1-[4-[2-(1-piperidyl)ethoxy]phenyl]-3,4-dihydroisoquinolin-6-ol
SMILES	c1cc(ccc1C2(c3ccc(cc3CCN2c4ccc(cc4)F)O)C)OCCN5CCCCC5
Canonical_SMILES	Oc1ccc2c(c1)CCN([C@@]2(C)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)F
InChI	1/C29H33FN2O2/c1-29(23-5-12-27(13-6-23)34-20-19-31-16-3-2-4-17-31)28-14-11-26(33)21-22(28)15-18-32(29)25-9-7-24(30)8-10-25/h5-14,21,33H,2-4,15-20H2,1H3
InChI_3D	1S/C29H33FN2O2/c1-29(23-5-12-27(13-6-23)34-20-19-31-16-3-2-4-17-31)28-14-11-26(33)21-22(28)15-18-32(29)25-9-7-24(30)8-10-25/h5-14,21,33H,2-4,15-20H2,1H3/t29-/m0/s1
AuxInfo	1/0/N:27,20,21,22,1,2,9,10,4,5,8,6,7,3,19,24,25,23,28,29,11,14,12,18,15,17,16,13,26,34,31,30,32,33/E:(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s1d2;s3;s11d13;s4d5;s6d7;s8d11;s9d10;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:.5053,2.6803,0;1.8364,3.7932,0;.8707,1.5185,0;5.0074,2.8683,0;5.8669,1.3612,0;-.1394,3.4514,0;1.1916,4.5643,0;0,1.0089,0;5.8806,3.3663,0;6.7401,1.8591,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;5.005,1.8683,0;.2004,4.3974,0;;6.7514,2.8642,0;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;7.6201,3.3596,0;.3342,2.2105,0;2.329,3.8784,0;.8707,2.0185,0;4.5754,3.12,0;5.8635,.8612,0;-.6317,3.364,0;1.3648,5.0334,0;-.4338,1.2576,0;5.8818,3.8663,0;7.171,1.6055,0;.8712,-.9993,0;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	CHEMBL101083_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101083_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101083_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101083_s0_p0.sdf