CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04471_p7 (4782)

Formula C₂₈H₃₃N₂O₂

MW 429.58

InChIKey FMWVCTJKLAVRPB-YVWRJUMCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 69

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 5.16

logP 5.6261

PSA 37.14

MR 138.427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.29292

PM7_Total_Energy_ev -4840.35512

PM7_Electronic_Energy_ev -44524.26865

PM7_Dipole_Debye 28.54754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev -3.929

PM7_COSMO_Area_square_ang 459.25

PM7_COSMO_Volue_cubic_ang 538.48

PM7_Electron_Affinity_ev 3.929

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 5.669

PM7_Global_Hardness_ev 2.8345

PM7_Global_Softness_ev 0.3527959075674722

PM7_Chemical_Potential_ev -6.7635

PM7_Electronigativity_ev 6.7635

PM7_Back_Donation_Energy_ev -0.708625

PM7_Electrophilicity_ev 8.069312444875639

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

SMILES c1ccc(cc1)N2CCc3cc(ccc3C2c4ccc(cc4)OCC[NH+]5CCCCC5)O

Canonical_SMILES Oc1ccc2c(c1)CCN([C@@H]2c1ccc(cc1)OCC[NH+]1CCCCC1)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/p+1/fC28H33N2O2/h29H/q+1

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/p+1/t28-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-5.8725,5.5315,0;-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;-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;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;-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;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;-3.9669,4.049,0;

Duplicates DB04471_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04471_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04471_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04471_p7.sdf

Formula	C₂₈H₃₃N₂O₂
MW	429.58
InChIKey	FMWVCTJKLAVRPB-YVWRJUMCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	69
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	5.16
logP	5.6261
PSA	37.14
MR	138.427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.29292
PM7_Total_Energy_ev	-4840.35512
PM7_Electronic_Energy_ev	-44524.26865
PM7_Dipole_Debye	28.54754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	-3.929
PM7_COSMO_Area_square_ang	459.25
PM7_COSMO_Volue_cubic_ang	538.48
PM7_Electron_Affinity_ev	3.929
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	5.669
PM7_Global_Hardness_ev	2.8345
PM7_Global_Softness_ev	0.3527959075674722
PM7_Chemical_Potential_ev	-6.7635
PM7_Electronigativity_ev	6.7635
PM7_Back_Donation_Energy_ev	-0.708625
PM7_Electrophilicity_ev	8.069312444875639
OPENEYE_Name	(1~{R},2~{S})-2-phenyl-1-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-3,4-dihydro-1~{H}-isoquinolin-6-ol
SMILES	c1ccc(cc1)N2CCc3cc(ccc3C2c4ccc(cc4)OCC[NH+]5CCCCC5)O
Canonical_SMILES	Oc1ccc2c(c1)CCN([C@@H]2c1ccc(cc1)OCC[NH+]1CCCCC1)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/p+1/fC28H33N2O2/h29H/q+1
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/p+1/t28-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-5.8725,5.5315,0;-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;-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;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;-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;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;-3.9669,4.049,0;
Duplicates	DB04471_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04471_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04471_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04471_p7.sdf