CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13468_p0 (11218)

Formula C₂₂H₂₇NO

MW 321.46

InChIKey PHTMLLGDZBZXMW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 4.7458

PSA 12.47

MR 102.826

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.61724

PM7_Total_Energy_ev -3547.54533

PM7_Electronic_Energy_ev -30975.65583

PM7_Dipole_Debye 2.18878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev 0.099

PM7_COSMO_Area_square_ang 351.55

PM7_COSMO_Volue_cubic_ang 425.06

PM7_Electron_Affinity_ev -0.099

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -4.1855

PM7_Electronigativity_ev 4.1855

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 2.0443937740693197

OPENEYE_Name (1~{R},5~{S})-3-benzhydryloxy-8-ethyl-8-azabicyclo[3.2.1]octane

SMILES c1ccc(cc1)C(c2ccccc2)OC3CC4CCC(C3)N4CC

Canonical_SMILES CCN1[C@@H]2CC[C@H]1C[C@H](C2)OC(c1ccccc1)c1ccccc1

InChI 1/C22H27NO/c1-2-23-19-13-14-20(23)16-21(15-19)24-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22H,2,13-16H2,1H3

InChI_3D 1S/C22H27NO/c1-2-23-19-13-14-20(23)16-21(15-19)24-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22H,2,13-16H2,1H3/t19-,20+,21+

AuxInfo 1/0/N:20,21,1,2,3,4,5,6,7,8,9,10,13,14,15,16,11,12,17,18,19,22,23,24/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;;s13s15;s14s16;s15s16;;s20;s11s12;s17s18s21;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;/rC:2.2427,-3.4052,0;3.189,2.5407,0;1.4641,-2.7776,0;3.1776,-3.0503,0;3.9675,1.9131,0;2.2541,2.1858,0;1.6221,-1.7848,0;3.3356,-2.0575,0;3.8095,.9204,0;2.0961,1.1931,0;2.5586,-1.4198,0;2.873,.5553,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.1674,5.8193,0;-2.0701,4.8241,0;2.7158,-.4322,0;-1.9728,3.8288,0;1.7282,-.2751,0;2.1641,-3.899,0;3.2676,3.0345,0;.9975,-2.9571,0;3.5654,-3.3658,0;4.4342,2.0926,0;1.8662,2.5013,0;1.2329,-1.471,0;3.803,-1.8801,0;4.1988,.6066,0;1.6286,1.0156,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.665,5.7707,0;-1.6697,5.868,0;-2.216,6.3169,0;-1.5725,4.8727,0;-2.5677,4.7754,0;3.2096,-.5108,0;

Duplicates DB13468_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13468_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13468_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13468_p0.sdf

Formula	C₂₂H₂₇NO
MW	321.46
InChIKey	PHTMLLGDZBZXMW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	4.7458
PSA	12.47
MR	102.826
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.61724
PM7_Total_Energy_ev	-3547.54533
PM7_Electronic_Energy_ev	-30975.65583
PM7_Dipole_Debye	2.18878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	0.099
PM7_COSMO_Area_square_ang	351.55
PM7_COSMO_Volue_cubic_ang	425.06
PM7_Electron_Affinity_ev	-0.099
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-4.1855
PM7_Electronigativity_ev	4.1855
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	2.0443937740693197
OPENEYE_Name	(1~{R},5~{S})-3-benzhydryloxy-8-ethyl-8-azabicyclo[3.2.1]octane
SMILES	c1ccc(cc1)C(c2ccccc2)OC3CC4CCC(C3)N4CC
Canonical_SMILES	CCN1[C@@H]2CC[C@H]1C[C@H](C2)OC(c1ccccc1)c1ccccc1
InChI	1/C22H27NO/c1-2-23-19-13-14-20(23)16-21(15-19)24-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22H,2,13-16H2,1H3
InChI_3D	1S/C22H27NO/c1-2-23-19-13-14-20(23)16-21(15-19)24-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22H,2,13-16H2,1H3/t19-,20+,21+
AuxInfo	1/0/N:20,21,1,2,3,4,5,6,7,8,9,10,13,14,15,16,11,12,17,18,19,22,23,24/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;;s13s15;s14s16;s15s16;;s20;s11s12;s17s18s21;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;/rC:2.2427,-3.4052,0;3.189,2.5407,0;1.4641,-2.7776,0;3.1776,-3.0503,0;3.9675,1.9131,0;2.2541,2.1858,0;1.6221,-1.7848,0;3.3356,-2.0575,0;3.8095,.9204,0;2.0961,1.1931,0;2.5586,-1.4198,0;2.873,.5553,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.1674,5.8193,0;-2.0701,4.8241,0;2.7158,-.4322,0;-1.9728,3.8288,0;1.7282,-.2751,0;2.1641,-3.899,0;3.2676,3.0345,0;.9975,-2.9571,0;3.5654,-3.3658,0;4.4342,2.0926,0;1.8662,2.5013,0;1.2329,-1.471,0;3.803,-1.8801,0;4.1988,.6066,0;1.6286,1.0156,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.665,5.7707,0;-1.6697,5.868,0;-2.216,6.3169,0;-1.5725,4.8727,0;-2.5677,4.7754,0;3.2096,-.5108,0;
Duplicates	DB13468_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13468_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13468_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13468_p0.sdf