CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13468_p7 (11219)

Formula C₂₂H₂₈NO

MW 322.47

InChIKey PHTMLLGDZBZXMW-DIGAEMIVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 4.96

PSA 13.67

MR 103.789

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.02672

PM7_Total_Energy_ev -3555.0723

PM7_Electronic_Energy_ev -31467.97228

PM7_Dipole_Debye 15.45801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.624

PM7_LUMO_Energy_ev -3.29

PM7_COSMO_Area_square_ang 351.82

PM7_COSMO_Volue_cubic_ang 430.77

PM7_Electron_Affinity_ev 3.29

PM7_Ionization_Energy_ev 11.624

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -7.457

PM7_Electronigativity_ev 7.457

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 6.672288096952244

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

SMILES c1ccc(cc1)C(c2ccccc2)OC3CC4CCC(C3)[NH+]4CC

Canonical_SMILES CC[N@@H+]1[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/p+1/fC22H28NO/h23H/q+1

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/p+1/t19-,20+,21+

AuxInfo 1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;;-3.7462,4.7535,0;-2.8595,4.2911,0;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;-3.9774,4.3101,0;-3.515,5.1968,0;-4.1896,4.9847,0;-2.6283,4.7345,0;-3.0907,3.8478,0;3.2096,-.5108,0;-1.5826,4.1415,0;

Duplicates DB13468_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13468_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13468_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13468_p7.sdf

Formula	C₂₂H₂₈NO
MW	322.47
InChIKey	PHTMLLGDZBZXMW-DIGAEMIVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	4.96
PSA	13.67
MR	103.789
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.02672
PM7_Total_Energy_ev	-3555.0723
PM7_Electronic_Energy_ev	-31467.97228
PM7_Dipole_Debye	15.45801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.624
PM7_LUMO_Energy_ev	-3.29
PM7_COSMO_Area_square_ang	351.82
PM7_COSMO_Volue_cubic_ang	430.77
PM7_Electron_Affinity_ev	3.29
PM7_Ionization_Energy_ev	11.624
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-7.457
PM7_Electronigativity_ev	7.457
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	6.672288096952244
OPENEYE_Name	(1~{R},5~{S})-3-benzhydryloxy-8-ethyl-8-azoniabicyclo[3.2.1]octane
SMILES	c1ccc(cc1)C(c2ccccc2)OC3CC4CCC(C3)[NH+]4CC
Canonical_SMILES	CC[N@@H+]1[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/p+1/fC22H28NO/h23H/q+1
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/p+1/t19-,20+,21+
AuxInfo	1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;;-3.7462,4.7535,0;-2.8595,4.2911,0;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;-3.9774,4.3101,0;-3.515,5.1968,0;-4.1896,4.9847,0;-2.6283,4.7345,0;-3.0907,3.8478,0;3.2096,-.5108,0;-1.5826,4.1415,0;
Duplicates	DB13468_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13468_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13468_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13468_p7.sdf