CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09076 (8725)

Formula C₂₉H₃₄NO₂

MW 428.59

InChIKey FVTWTVQXNAJTQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 5.0988

PSA 29.46

MR 133.962

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.1567

PM7_Total_Energy_ev -4790.14098

PM7_Electronic_Energy_ev -45747.54957

PM7_Dipole_Debye 1.68574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.687

PM7_LUMO_Energy_ev -3.506

PM7_COSMO_Area_square_ang 454.77

PM7_COSMO_Volue_cubic_ang 549.9

PM7_Electron_Affinity_ev 3.506

PM7_Ionization_Energy_ev 11.687

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -7.5965

PM7_Electronigativity_ev 7.5965

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 7.0537602065762135

OPENEYE_Name [1-(2-benzyloxyethyl)quinuclidin-1-ium-4-yl]-diphenyl-methanol

SMILES c1ccc(cc1)COCC[N+]23CCC(CC2)(CC3)C(c4ccccc4)(c5ccccc5)O

Canonical_SMILES OC([C@]12CC[N@+](CC1)(CC2)CCOCc1ccccc1)(c1ccccc1)c1ccccc1

InChI 1/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1

InChI_3D 1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1/t28-,30+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,20,21,22,23,24,27,28,26,16,17,18,25,29,30,31,32/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17,18)(19,20,21)(26,27)/CRV:30+1/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;s19;s20;s21;s19s20s21;s16;;s27;s17s18s25;s22s23s24s27;s29;s26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s28;s31;/rC:-.7521,9.1577,0;-4.5125,-2.4091,0;-.7521,-6.1695,0;.1154,8.6602,0;-1.6196,8.6602,0;-4.015,-3.2766,0;-4.015,-1.5416,0;.1154,-5.672,0;-1.6196,-5.672,0;.1154,7.655,0;-1.6196,7.655,0;-3.0098,-3.2766,0;-3.0098,-1.5416,0;.1154,-4.6668,0;-1.6196,-4.6668,0;-.7521,7.1473,0;-2.5021,-2.4091,0;-.7521,-4.1591,0;;-1.9631,.0354,0;.4589,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;-.7521,6.1473,0;-.7521,3.1473,0;-.7521,4.1473,0;-.7521,-2.4091,0;-.7521,2.1473,0;.2479,-2.4091,0;-.7521,5.1473,0;-.7521,9.6577,0;-5.0125,-2.4091,0;-.7521,-6.6695,0;.548,8.9108,0;-2.0522,8.9108,0;-4.2656,-3.7093,0;-4.2656,-1.109,0;.5481,-5.9226,0;-2.0522,-5.9226,0;.5491,7.4063,0;-2.0533,7.4063,0;-2.7611,-3.7103,0;-2.7611,-1.1079,0;.5491,-4.4181,0;-2.0533,-4.4181,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.2521,6.1473,0;-1.2521,6.1473,0;-.2521,3.1473,0;-1.2521,3.1473,0;-1.2521,4.1473,0;-.2521,4.1473,0;.4979,-2.8421,0;

Duplicates DB09076

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09076.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09076.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09076.sdf

Formula	C₂₉H₃₄NO₂
MW	428.59
InChIKey	FVTWTVQXNAJTQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	5.0988
PSA	29.46
MR	133.962
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.1567
PM7_Total_Energy_ev	-4790.14098
PM7_Electronic_Energy_ev	-45747.54957
PM7_Dipole_Debye	1.68574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.687
PM7_LUMO_Energy_ev	-3.506
PM7_COSMO_Area_square_ang	454.77
PM7_COSMO_Volue_cubic_ang	549.9
PM7_Electron_Affinity_ev	3.506
PM7_Ionization_Energy_ev	11.687
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-7.5965
PM7_Electronigativity_ev	7.5965
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	7.0537602065762135
OPENEYE_Name	[1-(2-benzyloxyethyl)quinuclidin-1-ium-4-yl]-diphenyl-methanol
SMILES	c1ccc(cc1)COCC[N+]23CCC(CC2)(CC3)C(c4ccccc4)(c5ccccc5)O
Canonical_SMILES	OC([C@]12CC[N@+](CC1)(CC2)CCOCc1ccccc1)(c1ccccc1)c1ccccc1
InChI	1/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1
InChI_3D	1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1/t28-,30+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,20,21,22,23,24,27,28,26,16,17,18,25,29,30,31,32/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17,18)(19,20,21)(26,27)/CRV:30+1/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;s19;s20;s21;s19s20s21;s16;;s27;s17s18s25;s22s23s24s27;s29;s26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s28;s31;/rC:-.7521,9.1577,0;-4.5125,-2.4091,0;-.7521,-6.1695,0;.1154,8.6602,0;-1.6196,8.6602,0;-4.015,-3.2766,0;-4.015,-1.5416,0;.1154,-5.672,0;-1.6196,-5.672,0;.1154,7.655,0;-1.6196,7.655,0;-3.0098,-3.2766,0;-3.0098,-1.5416,0;.1154,-4.6668,0;-1.6196,-4.6668,0;-.7521,7.1473,0;-2.5021,-2.4091,0;-.7521,-4.1591,0;;-1.9631,.0354,0;.4589,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;-.7521,6.1473,0;-.7521,3.1473,0;-.7521,4.1473,0;-.7521,-2.4091,0;-.7521,2.1473,0;.2479,-2.4091,0;-.7521,5.1473,0;-.7521,9.6577,0;-5.0125,-2.4091,0;-.7521,-6.6695,0;.548,8.9108,0;-2.0522,8.9108,0;-4.2656,-3.7093,0;-4.2656,-1.109,0;.5481,-5.9226,0;-2.0522,-5.9226,0;.5491,7.4063,0;-2.0533,7.4063,0;-2.7611,-3.7103,0;-2.7611,-1.1079,0;.5491,-4.4181,0;-2.0533,-4.4181,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.2521,6.1473,0;-1.2521,6.1473,0;-.2521,3.1473,0;-1.2521,3.1473,0;-1.2521,4.1473,0;-.2521,4.1473,0;.4979,-2.8421,0;
Duplicates	DB09076
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09076.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09076.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09076.sdf