CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00514_p7 (548)

Formula C₁₈H₂₆NO

MW 272.41

InChIKey MKXZASYAUGDDCJ-AUWOTQKHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.5355

PSA 13.67

MR 87.4437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.25437

PM7_Total_Energy_ev -3037.46802

PM7_Electronic_Energy_ev -25635.79467

PM7_Dipole_Debye 10.5888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.53

PM7_LUMO_Energy_ev -3.482

PM7_COSMO_Area_square_ang 291.21

PM7_COSMO_Volue_cubic_ang 353.48

PM7_Electron_Affinity_ev 3.482

PM7_Ionization_Energy_ev 11.53

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -7.506

PM7_Electronigativity_ev 7.506

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 7.000501491053678

OPENEYE_Name (1~{S},9~{S},10~{S},17~{R})-4-methoxy-17-methyl-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene

SMILES c1cc(cc2c1CC3C4C2(CCCC4)CC[NH+]3C)OC

Canonical_SMILES COc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@H](C2)[N@@H+](CC1)C

InChI 1/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/p+1/fC18H26NO/h19H/q+1

InChI_3D 1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/p+1/t15-,17+,18+/m1/s1

AuxInfo 1/1/N:17,18,8,9,10,1,2,11,12,13,7,3,4,6,14,5,15,16,19,20/F:m/rA:46cCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;s8;s9;;s12;s10;s7s14;s5s11s12s14;;;s13s15s17;s6s18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;/rC:.5188,.8993,0;;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;2.0743,1.7953,0;5.033,.5095,0;4.5147,-.3846,0;4.5186,1.4084,0;3.4818,-.38,0;2.0743,1.033,0;1.5521,1.931,0;3.4878,1.4053,0;2.9436,2.2895,0;2.9694,.5112,0;2.5917,3.6796,0;-.976,-1.7674,0;2.0743,2.8239,0;.024,-1.7654,0;.2681,1.3319,0;-.5,-.0008,0;1.8152,-1.329,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.9841,-.5569,0;4.4261,-.8767,0;4.4314,1.9007,0;4.9887,1.5787,0;3.5669,-.8727,0;3.0115,-.5497,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.7381,.9724,0;3.2971,2.6431,0;2.1639,3.9383,0;2.8505,4.1075,0;3.0196,3.4209,0;-.977,-1.2674,0;-.975,-2.2674,0;-1.476,-1.7684,0;1.6446,3.0795,0;

Duplicates DB00514_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00514_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00514_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00514_p7.sdf

Formula	C₁₈H₂₆NO
MW	272.41
InChIKey	MKXZASYAUGDDCJ-AUWOTQKHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.5355
PSA	13.67
MR	87.4437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.25437
PM7_Total_Energy_ev	-3037.46802
PM7_Electronic_Energy_ev	-25635.79467
PM7_Dipole_Debye	10.5888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.53
PM7_LUMO_Energy_ev	-3.482
PM7_COSMO_Area_square_ang	291.21
PM7_COSMO_Volue_cubic_ang	353.48
PM7_Electron_Affinity_ev	3.482
PM7_Ionization_Energy_ev	11.53
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-7.506
PM7_Electronigativity_ev	7.506
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	7.000501491053678
OPENEYE_Name	(1~{S},9~{S},10~{S},17~{R})-4-methoxy-17-methyl-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene
SMILES	c1cc(cc2c1CC3C4C2(CCCC4)CC[NH+]3C)OC
Canonical_SMILES	COc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@H](C2)[N@@H+](CC1)C
InChI	1/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/p+1/fC18H26NO/h19H/q+1
InChI_3D	1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/p+1/t15-,17+,18+/m1/s1
AuxInfo	1/1/N:17,18,8,9,10,1,2,11,12,13,7,3,4,6,14,5,15,16,19,20/F:m/rA:46cCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;s8;s9;;s12;s10;s7s14;s5s11s12s14;;;s13s15s17;s6s18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;/rC:.5188,.8993,0;;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;2.0743,1.7953,0;5.033,.5095,0;4.5147,-.3846,0;4.5186,1.4084,0;3.4818,-.38,0;2.0743,1.033,0;1.5521,1.931,0;3.4878,1.4053,0;2.9436,2.2895,0;2.9694,.5112,0;2.5917,3.6796,0;-.976,-1.7674,0;2.0743,2.8239,0;.024,-1.7654,0;.2681,1.3319,0;-.5,-.0008,0;1.8152,-1.329,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.9841,-.5569,0;4.4261,-.8767,0;4.4314,1.9007,0;4.9887,1.5787,0;3.5669,-.8727,0;3.0115,-.5497,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.7381,.9724,0;3.2971,2.6431,0;2.1639,3.9383,0;2.8505,4.1075,0;3.0196,3.4209,0;-.977,-1.2674,0;-.975,-2.2674,0;-1.476,-1.7684,0;1.6446,3.0795,0;
Duplicates	DB00514_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00514_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00514_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00514_p7.sdf