CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06202_p0 (5714)

Formula C₂₈H₃₁NO₂

MW 413.56

InChIKey GXESHMAMLJKROZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 5.6666

PSA 32.7

MR 130.095

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.65059

PM7_Total_Energy_ev -4633.71793

PM7_Electronic_Energy_ev -41943.75139

PM7_Dipole_Debye 0.88157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev 0.133

PM7_COSMO_Area_square_ang 442.68

PM7_COSMO_Volue_cubic_ang 529.03

PM7_Electron_Affinity_ev -0.133

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 8.818

PM7_Global_Hardness_ev 4.409

PM7_Global_Softness_ev 0.22680880018144703

PM7_Chemical_Potential_ev -4.276

PM7_Electronigativity_ev 4.276

PM7_Back_Donation_Energy_ev -1.10225

PM7_Electrophilicity_ev 2.0735060104332046

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

SMILES c1ccc(cc1)C2CCc3cc(ccc3C2c4ccc(cc4)OCCN5CCCC5)O

Canonical_SMILES Oc1ccc2c(c1)CC[C@@H]([C@@H]2c1ccc(cc1)OCCN1CCCC1)c1ccccc1

InChI 1/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2

InChI_3D 1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1

AuxInfo 1/0/N:1,2,3,21,22,4,5,6,7,19,11,9,10,20,8,23,24,27,28,12,14,13,16,18,17,26,15,25,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(12,13)(16,17)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;s6d7;d4s5;s8;s12d15;s9d10;s11d12;s16;s19;;s21;s21;s22;s13s15;s14s20s25;;s27;s23s24s27;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;s26;s27;s27;s28;s28;s30;/rC:.7103,9.5797,0;1.5746,10.0828,0;.708,8.5797,0;2.4454,9.5807,0;1.5788,8.0776,0;3.1054,5.0518,0;2.2356,6.553,0;6.2436,6.3352,0;2.2357,4.5478,0;1.3659,6.0491,0;7.2328,6.5156,0;6.9315,8.2252,0;3.101,6.0518,0;2.452,8.5756,0;5.6017,7.1093,0;5.9445,8.0547,0;1.3615,5.0439,0;7.5768,7.4606,0;5.3007,8.82,0;4.3108,8.647,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.6152,6.9291,0;3.9681,7.7015,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;8.5614,7.6357,0;.4962,4.5426,0;.2771,9.8295,0;1.5736,10.5828,0;.2748,8.3301,0;2.8776,9.8323,0;1.5777,7.5776,0;3.5392,4.8031,0;2.2356,7.053,0;6.0726,5.8654,0;2.2379,4.0478,0;.9332,6.2997,0;7.5553,6.1335,0;7.1027,8.695,0;5.1299,9.2899,0;5.7336,9.0701,0;3.8184,8.7337,0;4.3111,9.147,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;4.788,6.4599,0;3.6466,7.3185,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;8.7317,8.1058,0;

Duplicates DB06202_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06202_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06202_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06202_p0.sdf

Formula	C₂₈H₃₁NO₂
MW	413.56
InChIKey	GXESHMAMLJKROZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	5.6666
PSA	32.7
MR	130.095
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.65059
PM7_Total_Energy_ev	-4633.71793
PM7_Electronic_Energy_ev	-41943.75139
PM7_Dipole_Debye	0.88157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	0.133
PM7_COSMO_Area_square_ang	442.68
PM7_COSMO_Volue_cubic_ang	529.03
PM7_Electron_Affinity_ev	-0.133
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	8.818
PM7_Global_Hardness_ev	4.409
PM7_Global_Softness_ev	0.22680880018144703
PM7_Chemical_Potential_ev	-4.276
PM7_Electronigativity_ev	4.276
PM7_Back_Donation_Energy_ev	-1.10225
PM7_Electrophilicity_ev	2.0735060104332046
OPENEYE_Name	(1~{R},2~{S})-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]tetralin-6-ol
SMILES	c1ccc(cc1)C2CCc3cc(ccc3C2c4ccc(cc4)OCCN5CCCC5)O
Canonical_SMILES	Oc1ccc2c(c1)CC[C@@H]([C@@H]2c1ccc(cc1)OCCN1CCCC1)c1ccccc1
InChI	1/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2
InChI_3D	1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1
AuxInfo	1/0/N:1,2,3,21,22,4,5,6,7,19,11,9,10,20,8,23,24,27,28,12,14,13,16,18,17,26,15,25,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(12,13)(16,17)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;s6d7;d4s5;s8;s12d15;s9d10;s11d12;s16;s19;;s21;s21;s22;s13s15;s14s20s25;;s27;s23s24s27;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;s26;s27;s27;s28;s28;s30;/rC:.7103,9.5797,0;1.5746,10.0828,0;.708,8.5797,0;2.4454,9.5807,0;1.5788,8.0776,0;3.1054,5.0518,0;2.2356,6.553,0;6.2436,6.3352,0;2.2357,4.5478,0;1.3659,6.0491,0;7.2328,6.5156,0;6.9315,8.2252,0;3.101,6.0518,0;2.452,8.5756,0;5.6017,7.1093,0;5.9445,8.0547,0;1.3615,5.0439,0;7.5768,7.4606,0;5.3007,8.82,0;4.3108,8.647,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.6152,6.9291,0;3.9681,7.7015,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;8.5614,7.6357,0;.4962,4.5426,0;.2771,9.8295,0;1.5736,10.5828,0;.2748,8.3301,0;2.8776,9.8323,0;1.5777,7.5776,0;3.5392,4.8031,0;2.2356,7.053,0;6.0726,5.8654,0;2.2379,4.0478,0;.9332,6.2997,0;7.5553,6.1335,0;7.1027,8.695,0;5.1299,9.2899,0;5.7336,9.0701,0;3.8184,8.7337,0;4.3111,9.147,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;4.788,6.4599,0;3.6466,7.3185,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;8.7317,8.1058,0;
Duplicates	DB06202_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06202_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06202_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06202_p0.sdf