CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100763_s0_p0 (806)

Formula C₂₈H₃₁ClN₂O₂

MW 463.02

InChIKey AVQUDVSCNKMYFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 68

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 5.67

logP 5.8493

PSA 35.94

MR 142.357

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.06643

PM7_Total_Energy_ev -5086.37654

PM7_Electronic_Energy_ev -47367.11424

PM7_Dipole_Debye 1.03792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.076

PM7_COSMO_Area_square_ang 469.12

PM7_COSMO_Volue_cubic_ang 569.17

PM7_Electron_Affinity_ev 0.076

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 8.399

PM7_Global_Hardness_ev 4.1995

PM7_Global_Softness_ev 0.2381235861412073

PM7_Chemical_Potential_ev -4.2755

PM7_Electronigativity_ev 4.2755

PM7_Back_Donation_Energy_ev -1.049875

PM7_Electrophilicity_ev 2.1764377009167757

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

SMILES c1cc(ccc1C2(c3ccc(cc3CCN2c4ccc(cc4)Cl)O)C)OCCN5CCCC5

Canonical_SMILES Oc1ccc2c(c1)CCN([C@@]2(C)c1ccc(cc1)OCCN1CCCC1)c1ccc(cc1)Cl

InChI 1/C28H31ClN2O2/c1-28(22-4-11-26(12-5-22)33-19-18-30-15-2-3-16-30)27-13-10-25(32)20-21(27)14-17-31(28)24-8-6-23(29)7-9-24/h4-13,20,32H,2-3,14-19H2,1H3

InChI_3D 1S/C28H31ClN2O2/c1-28(22-4-11-26(12-5-22)33-19-18-30-15-2-3-16-30)27-13-10-25(32)20-21(27)14-17-31(28)24-8-6-23(29)7-9-24/h4-13,20,32H,2-3,14-19H2,1H3/t28-/m0/s1

AuxInfo 1/0/N:26,20,21,1,2,9,10,4,5,8,6,7,3,19,23,24,22,27,28,11,14,12,18,15,17,16,13,25,33,30,29,31,32/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s1d2;s3;s11d13;s4d5;s6d7;s8d11;s9d10;s14;;s20;s19;s20;s21;s12s13;s25;;s27;s15s22s25;s23s24s27;s17;s16s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;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;-5.0017,4.8793,0;-4.8311,3.8925,0;3.4805,-.0073,0;-4.1161,5.3436,0;-3.8401,3.7475,0;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;-5.4829,4.7435,0;-5.1867,5.3439,0;-4.851,3.3929,0;-5.33,3.8597,0;3.9733,.077,0;3.6487,-.4782,0;-4.3941,5.7592,0;-3.7325,5.6642,0;-3.371,3.5744,0;-3.9635,3.2629,0;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 CHEMBL100763_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100763_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100763_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100763_s0_p0.sdf

Formula	C₂₈H₃₁ClN₂O₂
MW	463.02
InChIKey	AVQUDVSCNKMYFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	68
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	5.67
logP	5.8493
PSA	35.94
MR	142.357
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.06643
PM7_Total_Energy_ev	-5086.37654
PM7_Electronic_Energy_ev	-47367.11424
PM7_Dipole_Debye	1.03792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.076
PM7_COSMO_Area_square_ang	469.12
PM7_COSMO_Volue_cubic_ang	569.17
PM7_Electron_Affinity_ev	0.076
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	8.399
PM7_Global_Hardness_ev	4.1995
PM7_Global_Softness_ev	0.2381235861412073
PM7_Chemical_Potential_ev	-4.2755
PM7_Electronigativity_ev	4.2755
PM7_Back_Donation_Energy_ev	-1.049875
PM7_Electrophilicity_ev	2.1764377009167757
OPENEYE_Name	(1~{S},2~{R})-2-(4-chlorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILES	c1cc(ccc1C2(c3ccc(cc3CCN2c4ccc(cc4)Cl)O)C)OCCN5CCCC5
Canonical_SMILES	Oc1ccc2c(c1)CCN([C@@]2(C)c1ccc(cc1)OCCN1CCCC1)c1ccc(cc1)Cl
InChI	1/C28H31ClN2O2/c1-28(22-4-11-26(12-5-22)33-19-18-30-15-2-3-16-30)27-13-10-25(32)20-21(27)14-17-31(28)24-8-6-23(29)7-9-24/h4-13,20,32H,2-3,14-19H2,1H3
InChI_3D	1S/C28H31ClN2O2/c1-28(22-4-11-26(12-5-22)33-19-18-30-15-2-3-16-30)27-13-10-25(32)20-21(27)14-17-31(28)24-8-6-23(29)7-9-24/h4-13,20,32H,2-3,14-19H2,1H3/t28-/m0/s1
AuxInfo	1/0/N:26,20,21,1,2,9,10,4,5,8,6,7,3,19,23,24,22,27,28,11,14,12,18,15,17,16,13,25,33,30,29,31,32/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s1d2;s3;s11d13;s4d5;s6d7;s8d11;s9d10;s14;;s20;s19;s20;s21;s12s13;s25;;s27;s15s22s25;s23s24s27;s17;s16s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s28;s28;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;-5.0017,4.8793,0;-4.8311,3.8925,0;3.4805,-.0073,0;-4.1161,5.3436,0;-3.8401,3.7475,0;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;-5.4829,4.7435,0;-5.1867,5.3439,0;-4.851,3.3929,0;-5.33,3.8597,0;3.9733,.077,0;3.6487,-.4782,0;-4.3941,5.7592,0;-3.7325,5.6642,0;-3.371,3.5744,0;-3.9635,3.2629,0;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	CHEMBL100763_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100763_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100763_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100763_s0_p0.sdf