CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194086 (107419)

Formula C₁₉H₁₈N₄O

MW 318.38

InChIKey JLVPPKZCHNVLJC-HPHMPNDVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 3.0093

PSA 87.82

MR 95.1029

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.48134

PM7_Total_Energy_ev -3615.54043

PM7_Electronic_Energy_ev -27113.00479

PM7_Dipole_Debye 2.28304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 349.24

PM7_COSMO_Volue_cubic_ang 377.36

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -4.4805

PM7_Electronigativity_ev 4.4805

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 2.546604116453127

OPENEYE_Name 4-(2-amino-6,7-dihydro-5~{H}-pyrimido[5,4-c]carbazol-10-yl)-2-methyl-but-3-yn-2-ol

SMILES C(#CC(C)(C)O)c1ccc2c(c1)c-3c([nH]2)CCc4c3nc(nc4)N

Canonical_SMILES Nc1ncc2c(n1)c1c(CC2)[nH]c2c1cc(C#CC(O)(C)C)cc2

InChI 1/C19H18N4O/c1-19(2,24)8-7-11-3-5-14-13(9-11)16-15(22-14)6-4-12-10-21-18(20)23-17(12)16/h3,5,9-10,22,24H,4,6H2,1-2H3,(H2,20,21,23)/f/h20H2

InChI_3D 1S/C19H18N4O/c1-19(2,24)8-7-11-3-5-14-13(9-11)16-15(22-14)6-4-12-10-21-18(20)23-17(12)16/h3,5,9-10,22,24H,4,6H2,1-2H3,(H2,20,21,23)

AuxInfo 1/1/N:17,18,3,15,4,16,1,2,5,6,7,10,8,11,13,9,12,14,19,23,20,22,21,24/E:(1,2)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s1s3d5;s5;s8;d6;s4d8;s9s10;d9;;s10;s13s15;;;s2s17s18;s6d14;d12s14;s11s13;s14;s19;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;s23;s24;/rC:-6.9832,-1.0141,0;-7.8491,-.5139,0;-6.1155,-2.5317,0;-5.24,-3.0345,0;-5.2387,-1.0093,0;.0036,-1.0051,0;-6.1172,-1.5142,0;-4.3639,-1.5167,0;-2.6076,-1.5144,0;-.8634,-1.5098,0;-4.367,-2.5302,0;-1.7352,-1.0093,0;-2.6096,-2.528,0;-.8777,.4983,0;-.8562,-2.5284,0;-1.7341,-3.0343,0;-8.2149,.8521,0;-9.2152,-.8798,0;-8.7151,-.0138,0;;-1.741,-.0093,0;-3.4873,-3.0381,0;-.8853,1.4983,0;-9.581,.4863,0;-6.548,-2.7826,0;-5.2394,-3.5345,0;-5.2377,-.5093,0;.4375,-1.2535,0;-.3642,-2.4394,0;-.6843,-2.9979,0;-1.413,-3.4176,0;-2.0558,-3.4171,0;-7.7819,.6021,0;-8.6479,1.1022,0;-7.9649,1.2851,0;-9.6482,-.6297,0;-8.7822,-1.1298,0;-9.4652,-1.3127,0;-3.4866,-3.5381,0;-.4542,1.7515,0;-1.3202,1.745,0;-9.5809,.9863,0;

Duplicates ChEBI194086

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194086.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194086.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194086.sdf

Formula	C₁₉H₁₈N₄O
MW	318.38
InChIKey	JLVPPKZCHNVLJC-HPHMPNDVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	3.0093
PSA	87.82
MR	95.1029
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.48134
PM7_Total_Energy_ev	-3615.54043
PM7_Electronic_Energy_ev	-27113.00479
PM7_Dipole_Debye	2.28304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	349.24
PM7_COSMO_Volue_cubic_ang	377.36
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-4.4805
PM7_Electronigativity_ev	4.4805
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	2.546604116453127
OPENEYE_Name	4-(2-amino-6,7-dihydro-5~{H}-pyrimido[5,4-c]carbazol-10-yl)-2-methyl-but-3-yn-2-ol
SMILES	C(#CC(C)(C)O)c1ccc2c(c1)c-3c([nH]2)CCc4c3nc(nc4)N
Canonical_SMILES	Nc1ncc2c(n1)c1c(CC2)[nH]c2c1cc(C#CC(O)(C)C)cc2
InChI	1/C19H18N4O/c1-19(2,24)8-7-11-3-5-14-13(9-11)16-15(22-14)6-4-12-10-21-18(20)23-17(12)16/h3,5,9-10,22,24H,4,6H2,1-2H3,(H2,20,21,23)/f/h20H2
InChI_3D	1S/C19H18N4O/c1-19(2,24)8-7-11-3-5-14-13(9-11)16-15(22-14)6-4-12-10-21-18(20)23-17(12)16/h3,5,9-10,22,24H,4,6H2,1-2H3,(H2,20,21,23)
AuxInfo	1/1/N:17,18,3,15,4,16,1,2,5,6,7,10,8,11,13,9,12,14,19,23,20,22,21,24/E:(1,2)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s1s3d5;s5;s8;d6;s4d8;s9s10;d9;;s10;s13s15;;;s2s17s18;s6d14;d12s14;s11s13;s14;s19;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;s23;s24;/rC:-6.9832,-1.0141,0;-7.8491,-.5139,0;-6.1155,-2.5317,0;-5.24,-3.0345,0;-5.2387,-1.0093,0;.0036,-1.0051,0;-6.1172,-1.5142,0;-4.3639,-1.5167,0;-2.6076,-1.5144,0;-.8634,-1.5098,0;-4.367,-2.5302,0;-1.7352,-1.0093,0;-2.6096,-2.528,0;-.8777,.4983,0;-.8562,-2.5284,0;-1.7341,-3.0343,0;-8.2149,.8521,0;-9.2152,-.8798,0;-8.7151,-.0138,0;;-1.741,-.0093,0;-3.4873,-3.0381,0;-.8853,1.4983,0;-9.581,.4863,0;-6.548,-2.7826,0;-5.2394,-3.5345,0;-5.2377,-.5093,0;.4375,-1.2535,0;-.3642,-2.4394,0;-.6843,-2.9979,0;-1.413,-3.4176,0;-2.0558,-3.4171,0;-7.7819,.6021,0;-8.6479,1.1022,0;-7.9649,1.2851,0;-9.6482,-.6297,0;-8.7822,-1.1298,0;-9.4652,-1.3127,0;-3.4866,-3.5381,0;-.4542,1.7515,0;-1.3202,1.745,0;-9.5809,.9863,0;
Duplicates	ChEBI194086
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194086.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194086.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194086.sdf