CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188886_p0 (103166)

Formula C₁₉H₁₉N₃

MW 289.38

InChIKey GDYXGOXCVRIZLZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.7173

PSA 31.92

MR 92.4827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.87621

PM7_Total_Energy_ev -3147.94441

PM7_Electronic_Energy_ev -24791.06536

PM7_Dipole_Debye 1.80775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.268

PM7_LUMO_Energy_ev -0.191

PM7_COSMO_Area_square_ang 307.43

PM7_COSMO_Volue_cubic_ang 352.17

PM7_Electron_Affinity_ev 0.191

PM7_Ionization_Energy_ev 8.268

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -4.2295

PM7_Electronigativity_ev 4.2295

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 2.2147666522223597

OPENEYE_Name (1~{S},13~{R},14~{S})-14-methyl-3,13,17-triazapentacyclo[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(N4CC3)C

Canonical_SMILES C[C@H]1c2cnccc2C[C@@H]2N1CCc1c2[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

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/t12-,18-/m0/s1

AuxInfo 1/0/N:19,1,2,3,4,5,15,6,16,14,7,17,9,8,11,10,12,18,13,20,21,22/rA:41cCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI188886_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188886_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188886_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188886_p0.sdf

Formula	C₁₉H₁₉N₃
MW	289.38
InChIKey	GDYXGOXCVRIZLZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.7173
PSA	31.92
MR	92.4827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.87621
PM7_Total_Energy_ev	-3147.94441
PM7_Electronic_Energy_ev	-24791.06536
PM7_Dipole_Debye	1.80775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.268
PM7_LUMO_Energy_ev	-0.191
PM7_COSMO_Area_square_ang	307.43
PM7_COSMO_Volue_cubic_ang	352.17
PM7_Electron_Affinity_ev	0.191
PM7_Ionization_Energy_ev	8.268
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-4.2295
PM7_Electronigativity_ev	4.2295
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	2.2147666522223597
OPENEYE_Name	(1~{S},13~{R},14~{S})-14-methyl-3,13,17-triazapentacyclo[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(N4CC3)C
Canonical_SMILES	C[C@H]1c2cnccc2C[C@@H]2N1CCc1c2[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
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/t12-,18-/m0/s1
AuxInfo	1/0/N:19,1,2,3,4,5,15,6,16,14,7,17,9,8,11,10,12,18,13,20,21,22/rA:41cCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI188886_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188886_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188886_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188886_p0.sdf