CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06148_s0_p7 (5670)

Formula C₁₈H₂₁N₂

MW 265.38

InChIKey UEQUQVLFIPOEMF-DAJQPXJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

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 3.18

logP 3.301

PSA 7.68

MR 91.1627

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.83575

PM7_Total_Energy_ev -2859.3425

PM7_Electronic_Energy_ev -22989.31307

PM7_Dipole_Debye 12.38656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.244

PM7_LUMO_Energy_ev -3.876

PM7_COSMO_Area_square_ang 292.93

PM7_COSMO_Volue_cubic_ang 341.54

PM7_Electron_Affinity_ev 3.876

PM7_Ionization_Energy_ev 11.244

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -7.56

PM7_Electronigativity_ev 7.56

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 7.75700325732899

OPENEYE_Name (2~{R},5~{S},7~{R})-5-methyl-2-aza-5-azoniatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene

SMILES c1ccc2c(c1)Cc3ccccc3N4C2C[NH+](CC4)C

Canonical_SMILES C[N@H+]1CCN2[C@@H](C1)c1ccccc1Cc1c2cccc1

InChI 1/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/p+1/fC18H21N2/h19H/q+1

InChI_3D 1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:18,1,3,2,4,5,7,6,8,15,14,13,16,9,11,10,12,17,20,19/F:m/rA:41cCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9s11;;s14;;s10s16;;s12s14s17;s15s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s20;/rC:;-.2319,.986,0;5.2314,.0433,0;5.4423,1.0288,0;.9712,-.2948,0;.5074,1.6773,0;4.2724,-.2641,0;4.6939,1.7071,0;1.7038,.4006,0;1.472,1.3866,0;3.5284,.4074,0;3.7392,1.3931,0;2.6192,-.0318,0;3.6067,3.0505,0;3.1042,3.9206,0;1.5956,3.0447,0;2.1035,2.1801,0;.4532,4.5137,0;3.1091,2.183,0;2.0986,3.9177,0;-.3646,-.3421,0;-.7105,1.1309,0;5.6021,-.2923,0;5.9182,1.1822,0;1.0863,-.7814,0;.3936,2.1642,0;4.1672,-.7529,0;4.7978,2.1962,0;2.9322,-.4217,0;2.3096,-.4244,0;3.9894,3.3723,0;3.9903,2.7298,0;3.0164,4.4128,0;3.5739,4.0921,0;1.2143,2.7213,0;1.2116,3.3649,0;2.3512,2.6144,0;.2829,4.0436,0;.6235,4.9838,0;-.0169,4.684,0;2.1843,4.4103,0;

Duplicates DB06148_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06148_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06148_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06148_s0_p7.sdf

Formula	C₁₈H₂₁N₂
MW	265.38
InChIKey	UEQUQVLFIPOEMF-DAJQPXJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
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	3.18
logP	3.301
PSA	7.68
MR	91.1627
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.83575
PM7_Total_Energy_ev	-2859.3425
PM7_Electronic_Energy_ev	-22989.31307
PM7_Dipole_Debye	12.38656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.244
PM7_LUMO_Energy_ev	-3.876
PM7_COSMO_Area_square_ang	292.93
PM7_COSMO_Volue_cubic_ang	341.54
PM7_Electron_Affinity_ev	3.876
PM7_Ionization_Energy_ev	11.244
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-7.56
PM7_Electronigativity_ev	7.56
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	7.75700325732899
OPENEYE_Name	(2~{R},5~{S},7~{R})-5-methyl-2-aza-5-azoniatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene
SMILES	c1ccc2c(c1)Cc3ccccc3N4C2C[NH+](CC4)C
Canonical_SMILES	C[N@H+]1CCN2[C@@H](C1)c1ccccc1Cc1c2cccc1
InChI	1/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/p+1/fC18H21N2/h19H/q+1
InChI_3D	1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:18,1,3,2,4,5,7,6,8,15,14,13,16,9,11,10,12,17,20,19/F:m/rA:41cCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9s11;;s14;;s10s16;;s12s14s17;s15s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s20;/rC:;-.2319,.986,0;5.2314,.0433,0;5.4423,1.0288,0;.9712,-.2948,0;.5074,1.6773,0;4.2724,-.2641,0;4.6939,1.7071,0;1.7038,.4006,0;1.472,1.3866,0;3.5284,.4074,0;3.7392,1.3931,0;2.6192,-.0318,0;3.6067,3.0505,0;3.1042,3.9206,0;1.5956,3.0447,0;2.1035,2.1801,0;.4532,4.5137,0;3.1091,2.183,0;2.0986,3.9177,0;-.3646,-.3421,0;-.7105,1.1309,0;5.6021,-.2923,0;5.9182,1.1822,0;1.0863,-.7814,0;.3936,2.1642,0;4.1672,-.7529,0;4.7978,2.1962,0;2.9322,-.4217,0;2.3096,-.4244,0;3.9894,3.3723,0;3.9903,2.7298,0;3.0164,4.4128,0;3.5739,4.0921,0;1.2143,2.7213,0;1.2116,3.3649,0;2.3512,2.6144,0;.2829,4.0436,0;.6235,4.9838,0;-.0169,4.684,0;2.1843,4.4103,0;
Duplicates	DB06148_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06148_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06148_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06148_s0_p7.sdf