CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07494 (6944)

Formula C₂₄H₃₀NO

MW 348.51

InChIKey BADPXOSJBUEVTR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 4.6198

PSA 9.23

MR 111.701

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.21687

PM7_Total_Energy_ev -3827.7764

PM7_Electronic_Energy_ev -35757.47793

PM7_Dipole_Debye 16.71838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.332

PM7_LUMO_Energy_ev -3.571

PM7_COSMO_Area_square_ang 362.38

PM7_COSMO_Volue_cubic_ang 459.05

PM7_Electron_Affinity_ev 3.571

PM7_Ionization_Energy_ev 11.332

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -7.4515

PM7_Electronigativity_ev 7.4515

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 7.154342513851308

OPENEYE_Name (1~{S},5~{R})-8,8-dimethyl-3-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane

SMILES c1ccc2c(c1)CCc3ccccc3C2OC4CC5CCC(C4)[N+]5(C)C

Canonical_SMILES C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](C2)OC1c2ccccc2CCc2c1cccc2

InChI 1/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1

InChI_3D 1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21-

AuxInfo 1/0/N:23,24,1,2,3,4,5,6,7,8,13,14,15,16,17,18,9,10,20,21,22,11,12,19,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:25+1/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;;s15;;;s11s12;s15s17;s16s18;s17s18;;;s20s21s23s24;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:5.5053,.7261,0;1.3398,-3.108,0;4.6732,1.2995,0;.8351,-2.2383,0;5.4221,-.2805,0;2.3475,-3.1079,0;3.7578,.8666,0;1.3381,-1.3684,0;4.5143,-.7118,0;2.8428,-2.236,0;3.6823,-.1384,0;2.3381,-1.3661,0;4.5809,-1.7222,0;3.838,-2.3976,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;2.7158,-.4322,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.8595,4.2911,0;-1.1924,4.4541,0;-1.9728,3.8288,0;1.7282,-.2751,0;5.9571,.9401,0;1.0903,-3.5413,0;4.7136,1.7979,0;.3351,-2.2387,0;5.8333,-.5648,0;2.599,-3.54,0;3.3457,1.1497,0;1.0877,-.9356,0;5.0601,-1.5793,0;4.8267,-2.1576,0;4.2481,-2.6837,0;3.6502,-2.861,0;-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;2.6815,.0666,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;

Duplicates DB07494

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07494.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07494.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07494.sdf

Formula	C₂₄H₃₀NO
MW	348.51
InChIKey	BADPXOSJBUEVTR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	4.6198
PSA	9.23
MR	111.701
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.21687
PM7_Total_Energy_ev	-3827.7764
PM7_Electronic_Energy_ev	-35757.47793
PM7_Dipole_Debye	16.71838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.332
PM7_LUMO_Energy_ev	-3.571
PM7_COSMO_Area_square_ang	362.38
PM7_COSMO_Volue_cubic_ang	459.05
PM7_Electron_Affinity_ev	3.571
PM7_Ionization_Energy_ev	11.332
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-7.4515
PM7_Electronigativity_ev	7.4515
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	7.154342513851308
OPENEYE_Name	(1~{S},5~{R})-8,8-dimethyl-3-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane
SMILES	c1ccc2c(c1)CCc3ccccc3C2OC4CC5CCC(C4)[N+]5(C)C
Canonical_SMILES	C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](C2)OC1c2ccccc2CCc2c1cccc2
InChI	1/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1
InChI_3D	1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21-
AuxInfo	1/0/N:23,24,1,2,3,4,5,6,7,8,13,14,15,16,17,18,9,10,20,21,22,11,12,19,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:25+1/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;;s15;;;s11s12;s15s17;s16s18;s17s18;;;s20s21s23s24;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:5.5053,.7261,0;1.3398,-3.108,0;4.6732,1.2995,0;.8351,-2.2383,0;5.4221,-.2805,0;2.3475,-3.1079,0;3.7578,.8666,0;1.3381,-1.3684,0;4.5143,-.7118,0;2.8428,-2.236,0;3.6823,-.1384,0;2.3381,-1.3661,0;4.5809,-1.7222,0;3.838,-2.3976,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;2.7158,-.4322,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.8595,4.2911,0;-1.1924,4.4541,0;-1.9728,3.8288,0;1.7282,-.2751,0;5.9571,.9401,0;1.0903,-3.5413,0;4.7136,1.7979,0;.3351,-2.2387,0;5.8333,-.5648,0;2.599,-3.54,0;3.3457,1.1497,0;1.0877,-.9356,0;5.0601,-1.5793,0;4.8267,-2.1576,0;4.2481,-2.6837,0;3.6502,-2.861,0;-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;2.6815,.0666,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;
Duplicates	DB07494
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07494.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07494.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07494.sdf