CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187809 (2529745)

Formula C₁₅H₁₈N₄

MW 254.33

InChIKey MSDJODCHVURVOT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.5667

PSA 45.98

MR 76.6967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.76195

PM7_Total_Energy_ev -2829.16473

PM7_Electronic_Energy_ev -21073.40072

PM7_Dipole_Debye 2.6309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 274.2

PM7_COSMO_Volue_cubic_ang 310.04

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -4.574

PM7_Electronigativity_ev 4.574

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 2.635610481229529

OPENEYE_Name 3-cyclohexyl-4-methyl-5,6,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaene

SMILES c1c[nH]c2c1c3c(c(nn3cn2)C)C4CCCCC4

Canonical_SMILES Cc1nn2c(c1C1CCCCC1)c1cc[nH]c1nc2

InChI 1/C15H18N4/c1-10-13(11-5-3-2-4-6-11)14-12-7-8-16-15(12)17-9-19(14)18-10/h7-9,11,16H,2-6H2,1H3

InChI_3D 1S/C15H18N4/c1-10-13(11-5-3-2-4-6-11)14-12-7-8-16-15(12)17-9-19(14)18-10/h7-9,11,16H,2-6H2,1H3

AuxInfo 1/0/N:15,9,10,11,12,13,1,2,8,6,14,3,4,5,7,18,17,16,19/E:(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3d4;s4;d3;;;s9;s9;s10;s11;s4s12s13;s6;d6;s7d8;s2s7;s5s8s16;s1;s2;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s18;/rC:.9156,-.4022,0;;1.5812,.3442,0;3.2641,-.4148,0;2.5895,.3345,0;4.1854,-.0047,0;1.077,1.2078,0;2.5923,2.0818,0;3.8473,-3.8998,0;4.3781,-3.0523,0;2.8478,-3.8697,0;3.9045,-2.1656,0;2.3742,-2.9831,0;2.9001,-2.1265,0;5.0514,-.5047,0;4.0799,.9981,0;1.584,2.0818,0;.0999,.9951,0;3.0937,1.2078,0;1.0219,-.8908,0;-.4318,-.2521,0;2.8429,2.5145,0;3.7448,-4.3892,0;4.3111,-4.0867,0;4.7497,-3.3869,0;4.7718,-2.7441,0;2.3727,-4.0256,0;2.9192,-4.3646,0;4.3801,-2.0112,0;3.8359,-1.6704,0;2.0006,-2.6507,0;1.9813,-3.2924,0;2.4358,-1.941,0;5.3014,-.0717,0;5.4844,-.7547,0;4.8014,-.9377,0;-.2733,1.3279,0;

Duplicates CHEMBL5187809

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187809.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187809.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187809.sdf

Formula	C₁₅H₁₈N₄
MW	254.33
InChIKey	MSDJODCHVURVOT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.5667
PSA	45.98
MR	76.6967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.76195
PM7_Total_Energy_ev	-2829.16473
PM7_Electronic_Energy_ev	-21073.40072
PM7_Dipole_Debye	2.6309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	274.2
PM7_COSMO_Volue_cubic_ang	310.04
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-4.574
PM7_Electronigativity_ev	4.574
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	2.635610481229529
OPENEYE_Name	3-cyclohexyl-4-methyl-5,6,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaene
SMILES	c1c[nH]c2c1c3c(c(nn3cn2)C)C4CCCCC4
Canonical_SMILES	Cc1nn2c(c1C1CCCCC1)c1cc[nH]c1nc2
InChI	1/C15H18N4/c1-10-13(11-5-3-2-4-6-11)14-12-7-8-16-15(12)17-9-19(14)18-10/h7-9,11,16H,2-6H2,1H3
InChI_3D	1S/C15H18N4/c1-10-13(11-5-3-2-4-6-11)14-12-7-8-16-15(12)17-9-19(14)18-10/h7-9,11,16H,2-6H2,1H3
AuxInfo	1/0/N:15,9,10,11,12,13,1,2,8,6,14,3,4,5,7,18,17,16,19/E:(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3d4;s4;d3;;;s9;s9;s10;s11;s4s12s13;s6;d6;s7d8;s2s7;s5s8s16;s1;s2;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s18;/rC:.9156,-.4022,0;;1.5812,.3442,0;3.2641,-.4148,0;2.5895,.3345,0;4.1854,-.0047,0;1.077,1.2078,0;2.5923,2.0818,0;3.8473,-3.8998,0;4.3781,-3.0523,0;2.8478,-3.8697,0;3.9045,-2.1656,0;2.3742,-2.9831,0;2.9001,-2.1265,0;5.0514,-.5047,0;4.0799,.9981,0;1.584,2.0818,0;.0999,.9951,0;3.0937,1.2078,0;1.0219,-.8908,0;-.4318,-.2521,0;2.8429,2.5145,0;3.7448,-4.3892,0;4.3111,-4.0867,0;4.7497,-3.3869,0;4.7718,-2.7441,0;2.3727,-4.0256,0;2.9192,-4.3646,0;4.3801,-2.0112,0;3.8359,-1.6704,0;2.0006,-2.6507,0;1.9813,-3.2924,0;2.4358,-1.941,0;5.3014,-.0717,0;5.4844,-.7547,0;4.8014,-.9377,0;-.2733,1.3279,0;
Duplicates	CHEMBL5187809
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187809.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187809.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187809.sdf