CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00238 (184)

Formula C₁₅H₁₄N₄O

MW 266.3

InChIKey NQDJXKOVJZTUJA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.4783

PSA 63.57

MR 78.1967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.36865

PM7_Total_Energy_ev -3069.78708

PM7_Electronic_Energy_ev -22166.33891

PM7_Dipole_Debye 2.54505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.528

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 275.04

PM7_COSMO_Volue_cubic_ang 308.13

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 8.528

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -4.709

PM7_Electronigativity_ev 4.709

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 2.903205158418434

OPENEYE_Name 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

SMILES c1cc2c(nc1)N(c3c(c(ccn3)C)NC2=O)C4CC4

Canonical_SMILES Cc1ccnc2c1[nH]c(=O)c1c(n2C2CC2)nccc1

InChI 1/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)/f/h18H

InChI_3D 1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)

AuxInfo 1/1/N:15,1,2,12,13,3,4,5,7,14,6,8,9,10,11,16,17,18,19,20/E:(4,5)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d7;d6;s8;s6;;s12;s12s13;s7;d4s9;s5d10;s8s11;s9s10s14;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s15;s15;s18;/rC:;.7377,.6898,0;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;1.6999,.3997,0;4.9146,.7195,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;1.8665,-2.9444,0;2.5124,-3.7078,0;2.8523,-2.7654,0;5.1224,1.6977,0;1.2003,-1.2778,0;4.4941,-1.2472,0;3.3333,1.1944,0;2.8446,-1.0154,0;1.8935,2.0931,0;-.4785,.1449,0;.6239,1.1767,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;1.4346,-3.1963,0;1.6933,-2.4754,0;2.9462,-3.9564,0;2.1924,-4.092,0;3.345,-2.8504,0;4.6333,1.8016,0;5.6115,1.5938,0;5.2262,2.1868,0;3.5499,1.645,0;

Duplicates DB00238

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00238.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00238.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00238.sdf

Formula	C₁₅H₁₄N₄O
MW	266.3
InChIKey	NQDJXKOVJZTUJA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.4783
PSA	63.57
MR	78.1967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.36865
PM7_Total_Energy_ev	-3069.78708
PM7_Electronic_Energy_ev	-22166.33891
PM7_Dipole_Debye	2.54505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.528
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	275.04
PM7_COSMO_Volue_cubic_ang	308.13
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	8.528
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-4.709
PM7_Electronigativity_ev	4.709
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	2.903205158418434
OPENEYE_Name	2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
SMILES	c1cc2c(nc1)N(c3c(c(ccn3)C)NC2=O)C4CC4
Canonical_SMILES	Cc1ccnc2c1[nH]c(=O)c1c(n2C2CC2)nccc1
InChI	1/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)/f/h18H
InChI_3D	1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
AuxInfo	1/1/N:15,1,2,12,13,3,4,5,7,14,6,8,9,10,11,16,17,18,19,20/E:(4,5)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d7;d6;s8;s6;;s12;s12s13;s7;d4s9;s5d10;s8s11;s9s10s14;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s15;s15;s18;/rC:;.7377,.6898,0;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;1.6999,.3997,0;4.9146,.7195,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;1.8665,-2.9444,0;2.5124,-3.7078,0;2.8523,-2.7654,0;5.1224,1.6977,0;1.2003,-1.2778,0;4.4941,-1.2472,0;3.3333,1.1944,0;2.8446,-1.0154,0;1.8935,2.0931,0;-.4785,.1449,0;.6239,1.1767,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;1.4346,-3.1963,0;1.6933,-2.4754,0;2.9462,-3.9564,0;2.1924,-4.092,0;3.345,-2.8504,0;4.6333,1.8016,0;5.6115,1.5938,0;5.2262,2.1868,0;3.5499,1.645,0;
Duplicates	DB00238
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00238.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00238.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00238.sdf