CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101083_s0_p7 (1152)

Formula C₂₉H₃₄FN₂O₂

MW 461.6

InChIKey KRKKFOHLNPZSHV-DQKVTRDPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.68

logP 5.9393

PSA 37.14

MR 143.075

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.43581

PM7_Total_Energy_ev -5442.34308

PM7_Electronic_Energy_ev -51076.45353

PM7_Dipole_Debye 25.47322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.845

PM7_LUMO_Energy_ev -3.883

PM7_COSMO_Area_square_ang 469.86

PM7_COSMO_Volue_cubic_ang 579.17

PM7_Electron_Affinity_ev 3.883

PM7_Ionization_Energy_ev 9.845

PM7_Energy_Gap_ev 5.962

PM7_Global_Hardness_ev 2.981

PM7_Global_Softness_ev 0.3354579000335458

PM7_Chemical_Potential_ev -6.864

PM7_Electronigativity_ev 6.864

PM7_Back_Donation_Energy_ev -0.74525

PM7_Electrophilicity_ev 7.902464944649447

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

SMILES c1cc(ccc1C2(c3ccc(cc3CCN2c4ccc(cc4)F)O)C)OCC[NH+]5CCCCC5

Canonical_SMILES Oc1ccc2c(c1)CCN([C@@]2(C)c1ccc(cc1)OCC[NH+]1CCCCC1)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/p+1/fC29H34FN2O2/h31H/q+1

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/p+1/t29-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-5.8725,5.5315,0;-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;-.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;-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;-3.9669,4.049,0;

Duplicates CHEMBL101083_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101083_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101083_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101083_s0_p7.sdf

Formula	C₂₉H₃₄FN₂O₂
MW	461.6
InChIKey	KRKKFOHLNPZSHV-DQKVTRDPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.68
logP	5.9393
PSA	37.14
MR	143.075
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.43581
PM7_Total_Energy_ev	-5442.34308
PM7_Electronic_Energy_ev	-51076.45353
PM7_Dipole_Debye	25.47322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.845
PM7_LUMO_Energy_ev	-3.883
PM7_COSMO_Area_square_ang	469.86
PM7_COSMO_Volue_cubic_ang	579.17
PM7_Electron_Affinity_ev	3.883
PM7_Ionization_Energy_ev	9.845
PM7_Energy_Gap_ev	5.962
PM7_Global_Hardness_ev	2.981
PM7_Global_Softness_ev	0.3354579000335458
PM7_Chemical_Potential_ev	-6.864
PM7_Electronigativity_ev	6.864
PM7_Back_Donation_Energy_ev	-0.74525
PM7_Electrophilicity_ev	7.902464944649447
OPENEYE_Name	(1~{S})-2-(4-fluorophenyl)-1-methyl-1-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILES	c1cc(ccc1C2(c3ccc(cc3CCN2c4ccc(cc4)F)O)C)OCC[NH+]5CCCCC5
Canonical_SMILES	Oc1ccc2c(c1)CCN([C@@]2(C)c1ccc(cc1)OCC[NH+]1CCCCC1)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/p+1/fC29H34FN2O2/h31H/q+1
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/p+1/t29-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-5.8725,5.5315,0;-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;-.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;-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;-3.9669,4.049,0;
Duplicates	CHEMBL101083_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101083_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101083_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101083_s0_p7.sdf