CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188886_p7 (103167)

Formula C₁₉H₂₀N₃

MW 290.39

InChIKey GDYXGOXCVRIZLZ-STABVSQVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.9315

PSA 33.12

MR 93.4454

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 216.47454

PM7_Total_Energy_ev -3155.42241

PM7_Electronic_Energy_ev -25220.91936

PM7_Dipole_Debye 3.1606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.456

PM7_LUMO_Energy_ev -3.74

PM7_COSMO_Area_square_ang 307.7

PM7_COSMO_Volue_cubic_ang 354.77

PM7_Electron_Affinity_ev 3.74

PM7_Ionization_Energy_ev 11.456

PM7_Energy_Gap_ev 7.716

PM7_Global_Hardness_ev 3.858

PM7_Global_Softness_ev 0.2592016588906169

PM7_Chemical_Potential_ev -7.598

PM7_Electronigativity_ev 7.598

PM7_Back_Donation_Energy_ev -0.9645

PM7_Electrophilicity_ev 7.481804561949197

OPENEYE_Name (1~{S},13~{R},14~{S})-14-methyl-3,17-diaza-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,15(20),16,18-heptaene

SMILES c1ccc2c(c1)c3c([nH]2)C4Cc5ccncc5C([NH+]4CC3)C

Canonical_SMILES C[C@H]1c2cnccc2C[C@@H]2[N@@H+]1CCc1c2[nH]c2c1cccc2

InChI 1/C19H19N3/c1-12-16-11-20-8-6-13(16)10-18-19-15(7-9-22(12)18)14-4-2-3-5-17(14)21-19/h2-6,8,11-12,18,21H,7,9-10H2,1H3/p+1/fC19H20N3/h22H/q+1

InChI_3D 1S/C19H19N3/c1-12-16-11-20-8-6-13(16)10-18-19-15(7-9-22(12)18)14-4-2-3-5-17(14)21-19/h2-6,8,11-12,18,21H,7,9-10H2,1H3/p+1/t12-,18-/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,5,15,6,16,14,7,17,9,8,11,10,12,18,13,20,21,22/F:m/rA:42cCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5;s7d9;s8;d4s8;d11;s9;s11;s15;s10;s13s14;s17;s6d7;s12s13;s16s17s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s21;s22;/rC:6.962,4.052,0;6.0852,4.552,0;6.9636,3.0468,0;5.2207,4.0461,0;.8722,1.5167,0;.0015,1.0118,0;.8744,-.505,0;6.0956,2.5436,0;1.747,1.0164,0;1.748,.005,0;5.2363,1.0363,0;5.2245,3.0461,0;4.3617,1.536,0;2.616,1.5228,0;5.2513,.0208,0;4.3756,-.4912,0;2.6229,-.4976,0;3.4916,1.0248,0;1.982,-1.2652,0;;4.3495,2.5413,0;3.496,.0101,0;7.3941,4.3035,0;6.0824,5.052,0;7.397,2.7975,0;4.7865,4.294,0;.8707,2.0167,0;-.4316,1.2617,0;.8756,-1.005,0;2.2928,1.9043,0;2.9352,1.9076,0;5.7427,.1134,0;5.4263,-.4476,0;4.6991,-.8724,0;4.0563,-.876,0;2.9454,-.8797,0;3.9261,.7774,0;2.3658,-1.5857,0;1.5982,-.9448,0;1.6616,-1.6491,0;3.915,2.7887,0;3.0621,.2585,0;

Duplicates ChEBI188886_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188886_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188886_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188886_p7.sdf

Formula	C₁₉H₂₀N₃
MW	290.39
InChIKey	GDYXGOXCVRIZLZ-STABVSQVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.9315
PSA	33.12
MR	93.4454
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	216.47454
PM7_Total_Energy_ev	-3155.42241
PM7_Electronic_Energy_ev	-25220.91936
PM7_Dipole_Debye	3.1606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.456
PM7_LUMO_Energy_ev	-3.74
PM7_COSMO_Area_square_ang	307.7
PM7_COSMO_Volue_cubic_ang	354.77
PM7_Electron_Affinity_ev	3.74
PM7_Ionization_Energy_ev	11.456
PM7_Energy_Gap_ev	7.716
PM7_Global_Hardness_ev	3.858
PM7_Global_Softness_ev	0.2592016588906169
PM7_Chemical_Potential_ev	-7.598
PM7_Electronigativity_ev	7.598
PM7_Back_Donation_Energy_ev	-0.9645
PM7_Electrophilicity_ev	7.481804561949197
OPENEYE_Name	(1~{S},13~{R},14~{S})-14-methyl-3,17-diaza-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,15(20),16,18-heptaene
SMILES	c1ccc2c(c1)c3c([nH]2)C4Cc5ccncc5C([NH+]4CC3)C
Canonical_SMILES	C[C@H]1c2cnccc2C[C@@H]2[N@@H+]1CCc1c2[nH]c2c1cccc2
InChI	1/C19H19N3/c1-12-16-11-20-8-6-13(16)10-18-19-15(7-9-22(12)18)14-4-2-3-5-17(14)21-19/h2-6,8,11-12,18,21H,7,9-10H2,1H3/p+1/fC19H20N3/h22H/q+1
InChI_3D	1S/C19H19N3/c1-12-16-11-20-8-6-13(16)10-18-19-15(7-9-22(12)18)14-4-2-3-5-17(14)21-19/h2-6,8,11-12,18,21H,7,9-10H2,1H3/p+1/t12-,18-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,5,15,6,16,14,7,17,9,8,11,10,12,18,13,20,21,22/F:m/rA:42cCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5;s7d9;s8;d4s8;d11;s9;s11;s15;s10;s13s14;s17;s6d7;s12s13;s16s17s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s21;s22;/rC:6.962,4.052,0;6.0852,4.552,0;6.9636,3.0468,0;5.2207,4.0461,0;.8722,1.5167,0;.0015,1.0118,0;.8744,-.505,0;6.0956,2.5436,0;1.747,1.0164,0;1.748,.005,0;5.2363,1.0363,0;5.2245,3.0461,0;4.3617,1.536,0;2.616,1.5228,0;5.2513,.0208,0;4.3756,-.4912,0;2.6229,-.4976,0;3.4916,1.0248,0;1.982,-1.2652,0;;4.3495,2.5413,0;3.496,.0101,0;7.3941,4.3035,0;6.0824,5.052,0;7.397,2.7975,0;4.7865,4.294,0;.8707,2.0167,0;-.4316,1.2617,0;.8756,-1.005,0;2.2928,1.9043,0;2.9352,1.9076,0;5.7427,.1134,0;5.4263,-.4476,0;4.6991,-.8724,0;4.0563,-.876,0;2.9454,-.8797,0;3.9261,.7774,0;2.3658,-1.5857,0;1.5982,-.9448,0;1.6616,-1.6491,0;3.915,2.7887,0;3.0621,.2585,0;
Duplicates	ChEBI188886_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188886_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188886_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188886_p7.sdf