CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00370_s0_p7 (357)

Formula C₁₇H₂₀N₃

MW 266.37

InChIKey RONZAEMNMFQXRA-UYUVNVAZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.696

PSA 20.57

MR 88.9577

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 216.58874

PM7_Total_Energy_ev -2909.21338

PM7_Electronic_Energy_ev -23106.79235

PM7_Dipole_Debye 10.48541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.408

PM7_LUMO_Energy_ev -3.826

PM7_COSMO_Area_square_ang 286.3

PM7_COSMO_Volue_cubic_ang 332.96

PM7_Electron_Affinity_ev 3.826

PM7_Ionization_Energy_ev 11.408

PM7_Energy_Gap_ev 7.582

PM7_Global_Hardness_ev 3.791

PM7_Global_Softness_ev 0.2637826431020839

PM7_Chemical_Potential_ev -7.617

PM7_Electronigativity_ev 7.617

PM7_Back_Donation_Energy_ev -0.94775

PM7_Electrophilicity_ev 7.6521615668689

OPENEYE_Name (5~{S},7~{R})-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8,10,12,16,18-hexaene

SMILES c1ccc2c(c1)Cc3cccnc3N4C2C[NH+](CC4)C

Canonical_SMILES C[N@H+]1CCN2[C@@H](C1)c1ccccc1Cc1c2nccc1

InChI 1/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/p+1/fC17H20N3/h19H/q+1

InChI_3D 1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,6,5,7,14,13,12,15,8,10,9,16,11,18,20,19/F:m/rA:40cCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;s8s10;;s13;;s9s15;;d7s11;s11s13s16;s14s15s17;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s20;/rC:;-.2319,.986,0;5.2314,.0433,0;.9712,-.2948,0;.5074,1.6773,0;4.2724,-.2641,0;5.4423,1.0288,0;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;4.6939,1.7071,0;3.1091,2.183,0;2.0986,3.9177,0;-.3646,-.3421,0;-.7105,1.1309,0;5.6021,-.2923,0;1.0863,-.7814,0;.3936,2.1642,0;4.1672,-.7529,0;5.9182,1.1822,0;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 DB00370_s0_p7;DB06678_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00370_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00370_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00370_s0_p7.sdf

Formula	C₁₇H₂₀N₃
MW	266.37
InChIKey	RONZAEMNMFQXRA-UYUVNVAZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.696
PSA	20.57
MR	88.9577
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	216.58874
PM7_Total_Energy_ev	-2909.21338
PM7_Electronic_Energy_ev	-23106.79235
PM7_Dipole_Debye	10.48541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.408
PM7_LUMO_Energy_ev	-3.826
PM7_COSMO_Area_square_ang	286.3
PM7_COSMO_Volue_cubic_ang	332.96
PM7_Electron_Affinity_ev	3.826
PM7_Ionization_Energy_ev	11.408
PM7_Energy_Gap_ev	7.582
PM7_Global_Hardness_ev	3.791
PM7_Global_Softness_ev	0.2637826431020839
PM7_Chemical_Potential_ev	-7.617
PM7_Electronigativity_ev	7.617
PM7_Back_Donation_Energy_ev	-0.94775
PM7_Electrophilicity_ev	7.6521615668689
OPENEYE_Name	(5~{S},7~{R})-5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8,10,12,16,18-hexaene
SMILES	c1ccc2c(c1)Cc3cccnc3N4C2C[NH+](CC4)C
Canonical_SMILES	C[N@H+]1CCN2[C@@H](C1)c1ccccc1Cc1c2nccc1
InChI	1/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/p+1/fC17H20N3/h19H/q+1
InChI_3D	1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,6,5,7,14,13,12,15,8,10,9,16,11,18,20,19/F:m/rA:40cCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;s8s10;;s13;;s9s15;;d7s11;s11s13s16;s14s15s17;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s20;/rC:;-.2319,.986,0;5.2314,.0433,0;.9712,-.2948,0;.5074,1.6773,0;4.2724,-.2641,0;5.4423,1.0288,0;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;4.6939,1.7071,0;3.1091,2.183,0;2.0986,3.9177,0;-.3646,-.3421,0;-.7105,1.1309,0;5.6021,-.2923,0;1.0863,-.7814,0;.3936,2.1642,0;4.1672,-.7529,0;5.9182,1.1822,0;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	DB00370_s0_p7;DB06678_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00370_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00370_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00370_s0_p7.sdf