CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13466_p7 (11216)

Formula C₂₃H₂₈NO

MW 334.48

InChIKey ZWPODSUQWXAZNC-UPVCGMNONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 2

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 4.89

logP 4.6685

PSA 13.67

MR 106.8

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.44109

PM7_Total_Energy_ev -3678.04504

PM7_Electronic_Energy_ev -33835.47616

PM7_Dipole_Debye 16.32505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.478

PM7_LUMO_Energy_ev -3.347

PM7_COSMO_Area_square_ang 345.58

PM7_COSMO_Volue_cubic_ang 433.25

PM7_Electron_Affinity_ev 3.347

PM7_Ionization_Energy_ev 11.478

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -7.4125

PM7_Electronigativity_ev 7.4125

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 6.757490622309679

OPENEYE_Name (1~{R},5~{S})-8-methyl-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)[NH+]5C

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

InChI 1/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/p+1/fC23H28NO/h24H/q+1

InChI_3D 1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/p+1/t18-,19+,20+

AuxInfo 1/1/N:23,1,2,3,4,5,6,7,8,13,14,15,16,17,18,9,10,20,21,22,11,12,19,24,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;;s15;;;s11s12;s15s17;s16s18;s17s18;;s20s21s23;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;/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;;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;

Duplicates DB13466_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13466_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13466_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13466_p7.sdf

Formula	C₂₃H₂₈NO
MW	334.48
InChIKey	ZWPODSUQWXAZNC-UPVCGMNONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	2
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	4.89
logP	4.6685
PSA	13.67
MR	106.8
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.44109
PM7_Total_Energy_ev	-3678.04504
PM7_Electronic_Energy_ev	-33835.47616
PM7_Dipole_Debye	16.32505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.478
PM7_LUMO_Energy_ev	-3.347
PM7_COSMO_Area_square_ang	345.58
PM7_COSMO_Volue_cubic_ang	433.25
PM7_Electron_Affinity_ev	3.347
PM7_Ionization_Energy_ev	11.478
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-7.4125
PM7_Electronigativity_ev	7.4125
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	6.757490622309679
OPENEYE_Name	(1~{R},5~{S})-8-methyl-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)[NH+]5C
Canonical_SMILES	C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](C2)OC1c2ccccc2CCc2c1cccc2
InChI	1/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/p+1/fC23H28NO/h24H/q+1
InChI_3D	1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/p+1/t18-,19+,20+
AuxInfo	1/1/N:23,1,2,3,4,5,6,7,8,13,14,15,16,17,18,9,10,20,21,22,11,12,19,24,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;;s15;;;s11s12;s15s17;s16s18;s17s18;;s20s21s23;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;/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;;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;
Duplicates	DB13466_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13466_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13466_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13466_p7.sdf