CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06202_p7 (5715)

Formula C₂₈H₃₂NO₂

MW 414.57

InChIKey GXESHMAMLJKROZ-JDMQCSRDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 5.8808

PSA 33.9

MR 131.058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.40061

PM7_Total_Energy_ev -4640.88075

PM7_Electronic_Energy_ev -42351.22699

PM7_Dipole_Debye 28.58417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.455

PM7_LUMO_Energy_ev -3.983

PM7_COSMO_Area_square_ang 443.67

PM7_COSMO_Volue_cubic_ang 531.26

PM7_Electron_Affinity_ev 3.983

PM7_Ionization_Energy_ev 10.455

PM7_Energy_Gap_ev 6.472

PM7_Global_Hardness_ev 3.236

PM7_Global_Softness_ev 0.30902348578491967

PM7_Chemical_Potential_ev -7.219

PM7_Electronigativity_ev 7.219

PM7_Back_Donation_Energy_ev -0.809

PM7_Electrophilicity_ev 8.052218943139678

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

SMILES c1ccc(cc1)C2CCc3cc(ccc3C2c4ccc(cc4)OCC[NH+]5CCCC5)O

Canonical_SMILES Oc1ccc2c(c1)CC[C@@H]([C@@H]2c1ccc(cc1)OCC[NH+]1CCCC1)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/p+1/fC28H32NO2/h29H/q+1

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/p+1/t26-,28+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-5.2284,8.2085,0;-4.9233,9.1608,0;-4.5604,7.4642,0;-3.9403,9.3711,0;-3.5775,7.6744,0;-.4175,6.4493,0;-2.0688,6.9818,0;1.0538,9.5038,0;-.7261,5.4926,0;-2.3773,6.0251,0;1.6678,10.3002,0;.2992,11.3682,0;-1.0904,7.189,0;-3.2624,8.6289,0;.0588,9.6489,0;-.3197,10.5807,0;-1.7075,5.2757,0;1.2905,11.2324,0;-1.3103,10.7179,0;-1.9297,9.9266,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5533,8.8545,0;-1.5511,8.9949,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;1.9045,12.0217,0;-2.0145,4.3239,0;-5.7173,8.1039,0;-5.2588,9.5315,0;-4.715,6.9887,0;-3.7878,9.8472,0;-3.2435,7.3023,0;.0712,6.555,0;-2.4036,7.3532,0;1.2414,9.0404,0;-.3896,5.1227,0;-2.8665,5.9216,0;2.1632,10.2323,0;.1118,11.8317,0;-1.7518,10.9526,0;-1.1563,11.1936,0;-2.3534,9.6613,0;-2.2642,10.2982,0;.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;-.1107,8.6218,0;-1.5334,8.4952,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;1.7162,12.4849,0;.835,1.9145,0;

Duplicates DB06202_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06202_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06202_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06202_p7.sdf

Formula	C₂₈H₃₂NO₂
MW	414.57
InChIKey	GXESHMAMLJKROZ-JDMQCSRDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	5.8808
PSA	33.9
MR	131.058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.40061
PM7_Total_Energy_ev	-4640.88075
PM7_Electronic_Energy_ev	-42351.22699
PM7_Dipole_Debye	28.58417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.455
PM7_LUMO_Energy_ev	-3.983
PM7_COSMO_Area_square_ang	443.67
PM7_COSMO_Volue_cubic_ang	531.26
PM7_Electron_Affinity_ev	3.983
PM7_Ionization_Energy_ev	10.455
PM7_Energy_Gap_ev	6.472
PM7_Global_Hardness_ev	3.236
PM7_Global_Softness_ev	0.30902348578491967
PM7_Chemical_Potential_ev	-7.219
PM7_Electronigativity_ev	7.219
PM7_Back_Donation_Energy_ev	-0.809
PM7_Electrophilicity_ev	8.052218943139678
OPENEYE_Name	(1~{R},2~{S})-2-phenyl-1-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]tetralin-6-ol
SMILES	c1ccc(cc1)C2CCc3cc(ccc3C2c4ccc(cc4)OCC[NH+]5CCCC5)O
Canonical_SMILES	Oc1ccc2c(c1)CC[C@@H]([C@@H]2c1ccc(cc1)OCC[NH+]1CCCC1)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/p+1/fC28H32NO2/h29H/q+1
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/p+1/t26-,28+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-5.2284,8.2085,0;-4.9233,9.1608,0;-4.5604,7.4642,0;-3.9403,9.3711,0;-3.5775,7.6744,0;-.4175,6.4493,0;-2.0688,6.9818,0;1.0538,9.5038,0;-.7261,5.4926,0;-2.3773,6.0251,0;1.6678,10.3002,0;.2992,11.3682,0;-1.0904,7.189,0;-3.2624,8.6289,0;.0588,9.6489,0;-.3197,10.5807,0;-1.7075,5.2757,0;1.2905,11.2324,0;-1.3103,10.7179,0;-1.9297,9.9266,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5533,8.8545,0;-1.5511,8.9949,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;1.9045,12.0217,0;-2.0145,4.3239,0;-5.7173,8.1039,0;-5.2588,9.5315,0;-4.715,6.9887,0;-3.7878,9.8472,0;-3.2435,7.3023,0;.0712,6.555,0;-2.4036,7.3532,0;1.2414,9.0404,0;-.3896,5.1227,0;-2.8665,5.9216,0;2.1632,10.2323,0;.1118,11.8317,0;-1.7518,10.9526,0;-1.1563,11.1936,0;-2.3534,9.6613,0;-2.2642,10.2982,0;.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;-.1107,8.6218,0;-1.5334,8.4952,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;1.7162,12.4849,0;.835,1.9145,0;
Duplicates	DB06202_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06202_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06202_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06202_p7.sdf