CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04471_p0 (4781)

Formula C₂₈H₃₂N₂O₂

MW 428.57

InChIKey FMWVCTJKLAVRPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

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 5.16

logP 5.4119

PSA 35.94

MR 137.464

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.25027

PM7_Total_Energy_ev -4833.08437

PM7_Electronic_Energy_ev -44078.40843

PM7_Dipole_Debye 3.2239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.013

PM7_LUMO_Energy_ev 0.039

PM7_COSMO_Area_square_ang 455.63

PM7_COSMO_Volue_cubic_ang 535.29

PM7_Electron_Affinity_ev -0.039

PM7_Ionization_Energy_ev 8.013

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -3.987

PM7_Electronigativity_ev 3.987

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 1.9741888971684054

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

SMILES c1ccc(cc1)N2CCc3cc(ccc3C2c4ccc(cc4)OCCN5CCCCC5)O

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

InChI 1/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2

InChI_3D 1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2/t28-/m1/s1

AuxInfo 1/0/N:1,20,2,3,21,22,7,8,4,5,11,9,10,6,19,24,25,23,27,28,12,13,15,16,18,17,14,26,30,29,31,32/E:(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s4d5;s6;s12d14;d7s8;s9d10;s11d12;s15;;s20;s20;s19;s21;s22;s13s14;;s27;s16s23s26;s24s25s27;s18;s17s28;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;s26;s27;s27;s28;s28;s31;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.5053,2.6803,0;1.8364,3.7932,0;.8707,1.5185,0;5.2242,.9947,0;4.3648,2.5019,0;-.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;4.3535,1.4968,0;.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;-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;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.3342,2.2105,0;2.329,3.8784,0;.8707,2.0185,0;5.2231,.4947,0;3.9338,2.7554,0;-.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;2.9355,1.8942,0;-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 DB04471_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04471_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04471_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04471_p0.sdf

Formula	C₂₈H₃₂N₂O₂
MW	428.57
InChIKey	FMWVCTJKLAVRPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
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	5.16
logP	5.4119
PSA	35.94
MR	137.464
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.25027
PM7_Total_Energy_ev	-4833.08437
PM7_Electronic_Energy_ev	-44078.40843
PM7_Dipole_Debye	3.2239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.013
PM7_LUMO_Energy_ev	0.039
PM7_COSMO_Area_square_ang	455.63
PM7_COSMO_Volue_cubic_ang	535.29
PM7_Electron_Affinity_ev	-0.039
PM7_Ionization_Energy_ev	8.013
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-3.987
PM7_Electronigativity_ev	3.987
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	1.9741888971684054
OPENEYE_Name	(1~{R},2~{S})-2-phenyl-1-[4-[2-(1-piperidyl)ethoxy]phenyl]-3,4-dihydro-1~{H}-isoquinolin-6-ol
SMILES	c1ccc(cc1)N2CCc3cc(ccc3C2c4ccc(cc4)OCCN5CCCCC5)O
Canonical_SMILES	Oc1ccc2c(c1)CCN([C@@H]2c1ccc(cc1)OCCN1CCCCC1)c1ccccc1
InChI	1/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2
InChI_3D	1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2/t28-/m1/s1
AuxInfo	1/0/N:1,20,2,3,21,22,7,8,4,5,11,9,10,6,19,24,25,23,27,28,12,13,15,16,18,17,14,26,30,29,31,32/E:(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;s5;d6;;s4d5;s6;s12d14;d7s8;s9d10;s11d12;s15;;s20;s20;s19;s21;s22;s13s14;;s27;s16s23s26;s24s25s27;s18;s17s28;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;s26;s27;s27;s28;s28;s31;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;.5053,2.6803,0;1.8364,3.7932,0;.8707,1.5185,0;5.2242,.9947,0;4.3648,2.5019,0;-.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;4.3535,1.4968,0;.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;-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;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;.3342,2.2105,0;2.329,3.8784,0;.8707,2.0185,0;5.2231,.4947,0;3.9338,2.7554,0;-.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;2.9355,1.8942,0;-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	DB04471_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04471_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04471_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04471_p0.sdf