CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101807_s0_p0 (1941)

Formula C₂₉H₃₄N₂O₂

MW 442.6

InChIKey AIFWSSWVFCKBHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

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 5.55

logP 5.586

PSA 35.94

MR 142.154

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.06784

PM7_Total_Energy_ev -4982.87941

PM7_Electronic_Energy_ev -47243.28276

PM7_Dipole_Debye 1.95301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.275

PM7_LUMO_Energy_ev 0.123

PM7_COSMO_Area_square_ang 463.94

PM7_COSMO_Volue_cubic_ang 564.2

PM7_Electron_Affinity_ev -0.123

PM7_Ionization_Energy_ev 8.275

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -4.076

PM7_Electronigativity_ev 4.076

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 1.978301500357228

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

SMILES c1ccc(cc1)N2CCc3cc(ccc3C2(c4ccc(cc4)OCCN5CCCCC5)C)O

Canonical_SMILES Oc1ccc2c(c1)CCN([C@@]2(C)c1ccc(cc1)OCCN1CCCCC1)c1ccccc1

InChI 1/C29H34N2O2/c1-29(24-10-13-27(14-11-24)33-21-20-30-17-6-3-7-18-30)28-15-12-26(32)22-23(28)16-19-31(29)25-8-4-2-5-9-25/h2,4-5,8-15,22,32H,3,6-7,16-21H2,1H3

InChI_3D 1S/C29H34N2O2/c1-29(24-10-13-27(14-11-24)33-21-20-30-17-6-3-7-18-30)28-15-12-26(32)22-23(28)16-19-31(29)25-8-4-2-5-9-25/h2,4-5,8-15,22,32H,3,6-7,16-21H2,1H3/t29-/m0/s1

AuxInfo 1/0/N:27,1,20,2,3,21,22,7,8,4,5,11,9,10,6,19,24,25,23,28,29,12,15,13,16,18,17,14,26,31,30,32,33/E:(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s4d5;s6;s12d14;d7s8;s9d10;s11d12;s15;;s20;s20;s19;s21;s22;s13s14;s26;;s28;s16s23s26;s24s25s28;s18;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s29;s29;s32;/rC:6.7514,2.8642,0;6.749,1.8642,0;5.8895,3.3713,0;.5053,2.6803,0;1.8364,3.7932,0;.8707,1.5185,0;5.8758,1.3662,0;5.0163,2.8734,0;-.1394,3.4514,0;1.1916,4.5643,0;0,1.0089,0;.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;;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;7.1857,3.1119,0;7.181,1.6125,0;5.8929,3.8713,0;.3342,2.2105,0;2.329,3.8784,0;.8707,2.0185,0;5.8746,.8662,0;4.5854,3.127,0;-.6317,3.364,0;1.3648,5.0334,0;-.4338,1.2576,0;.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 CHEMBL101807_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101807_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101807_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101807_s0_p0.sdf

Formula	C₂₉H₃₄N₂O₂
MW	442.6
InChIKey	AIFWSSWVFCKBHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
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	5.55
logP	5.586
PSA	35.94
MR	142.154
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.06784
PM7_Total_Energy_ev	-4982.87941
PM7_Electronic_Energy_ev	-47243.28276
PM7_Dipole_Debye	1.95301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.275
PM7_LUMO_Energy_ev	0.123
PM7_COSMO_Area_square_ang	463.94
PM7_COSMO_Volue_cubic_ang	564.2
PM7_Electron_Affinity_ev	-0.123
PM7_Ionization_Energy_ev	8.275
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-4.076
PM7_Electronigativity_ev	4.076
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	1.978301500357228
OPENEYE_Name	(1~{S},2~{R})-1-methyl-2-phenyl-1-[4-[2-(1-piperidyl)ethoxy]phenyl]-3,4-dihydroisoquinolin-6-ol
SMILES	c1ccc(cc1)N2CCc3cc(ccc3C2(c4ccc(cc4)OCCN5CCCCC5)C)O
Canonical_SMILES	Oc1ccc2c(c1)CCN([C@@]2(C)c1ccc(cc1)OCCN1CCCCC1)c1ccccc1
InChI	1/C29H34N2O2/c1-29(24-10-13-27(14-11-24)33-21-20-30-17-6-3-7-18-30)28-15-12-26(32)22-23(28)16-19-31(29)25-8-4-2-5-9-25/h2,4-5,8-15,22,32H,3,6-7,16-21H2,1H3
InChI_3D	1S/C29H34N2O2/c1-29(24-10-13-27(14-11-24)33-21-20-30-17-6-3-7-18-30)28-15-12-26(32)22-23(28)16-19-31(29)25-8-4-2-5-9-25/h2,4-5,8-15,22,32H,3,6-7,16-21H2,1H3/t29-/m0/s1
AuxInfo	1/0/N:27,1,20,2,3,21,22,7,8,4,5,11,9,10,6,19,24,25,23,28,29,12,15,13,16,18,17,14,26,31,30,32,33/E:(4,5)(6,7)(8,9)(10,11)(13,14)(17,18)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s4d5;s6;s12d14;d7s8;s9d10;s11d12;s15;;s20;s20;s19;s21;s22;s13s14;s26;;s28;s16s23s26;s24s25s28;s18;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s29;s29;s32;/rC:6.7514,2.8642,0;6.749,1.8642,0;5.8895,3.3713,0;.5053,2.6803,0;1.8364,3.7932,0;.8707,1.5185,0;5.8758,1.3662,0;5.0163,2.8734,0;-.1394,3.4514,0;1.1916,4.5643,0;0,1.0089,0;.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;;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;7.1857,3.1119,0;7.181,1.6125,0;5.8929,3.8713,0;.3342,2.2105,0;2.329,3.8784,0;.8707,2.0185,0;5.8746,.8662,0;4.5854,3.127,0;-.6317,3.364,0;1.3648,5.0334,0;-.4338,1.2576,0;.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	CHEMBL101807_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101807_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101807_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101807_s0_p0.sdf