CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08694_t1 (8317)

Formula C₁₄H₁₁N₇O

MW 293.29

InChIKey RTHKPHCVZVYDFN-MNIXEANVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 1.9596

PSA 127.98

MR 83.1535

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.3217

PM7_Total_Energy_ev -3464.8769

PM7_Electronic_Energy_ev -24859.14535

PM7_Dipole_Debye 7.6255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.239

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 285.04

PM7_COSMO_Volue_cubic_ang 315.59

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 8.239

PM7_Energy_Gap_ev 7.376

PM7_Global_Hardness_ev 3.688

PM7_Global_Softness_ev 0.27114967462039047

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -0.922

PM7_Electrophilicity_ev 2.807971936008677

OPENEYE_Name 13-amino-8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),4,8,10,12-pentaen-6-one

SMILES c1c[nH]c2c(c1=O)c(c3n2c(ncc3)N)c4ccnc(n4)N

Canonical_SMILES Nc1nccc(n1)c1c2c(=O)cc[nH]c2n2c1ccnc2N

InChI 1/C14H11N7O/c15-13-18-4-1-7(20-13)10-8-2-5-19-14(16)21(8)12-11(10)9(22)3-6-17-12/h1-6H,(H2,16,19)(H,17,22)(H2,15,18,20)/f/h17H,15-16H2

InChI_3D 1S/C14H11N7O/c15-13-18-4-1-7(20-13)10-8-2-5-19-14(16)21(8)12-11(10)9(22)3-6-17-12/h1-6H,(H2,16,19)(H,17,22)(H2,15,18,20)

AuxInfo 1/1/N:2,12,1,4,13,3,8,9,7,6,5,10,11,14,20,21,15,16,18,17,19,22/F:m/rA:33nCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHH/rB:;d1;d2;;s5;s1s5;s2s6;d6;d5;;s9;d12;;s3s10;s4d11;d8s11;s13d14;s9s10s14;s11;s14;d7;s1;s2;s3;s4;s12;s13;s15;s20;s20;s21;s21;/rC:;-3.3463,2.6442,0;-.3205,-.9605,0;-3.3476,3.6493,0;-1.6599,.5538,0;-2.4768,1.1478,0;-.6715,.7607,0;-2.4782,2.1478,0;-3.2868,.5554,0;-1.9803,-.4068,0;-1.6128,3.6517,0;-4.2648,.7681,0;-4.9434,.0258,0;-3.6518,-1.1492,0;-1.3124,-1.1604,0;-2.4809,4.158,0;-1.6115,2.6466,0;-4.6369,-.9329,0;-2.9803,-.4033,0;-.7461,4.1504,0;-3.3459,-2.1013,0;-.3563,1.7097,0;.49,.0996,0;-3.7786,2.393,0;.0106,-1.3351,0;-3.7817,3.8975,0;-4.4164,1.2446,0;-5.4318,.1328,0;-1.4713,-1.6345,0;-.7453,4.6504,0;-.3134,3.8997,0;-3.6817,-2.4717,0;-2.8572,-2.2068,0;

Duplicates DB08694_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08694_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08694_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08694_t1.sdf

Formula	C₁₄H₁₁N₇O
MW	293.29
InChIKey	RTHKPHCVZVYDFN-MNIXEANVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	1.9596
PSA	127.98
MR	83.1535
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.3217
PM7_Total_Energy_ev	-3464.8769
PM7_Electronic_Energy_ev	-24859.14535
PM7_Dipole_Debye	7.6255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.239
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	285.04
PM7_COSMO_Volue_cubic_ang	315.59
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	8.239
PM7_Energy_Gap_ev	7.376
PM7_Global_Hardness_ev	3.688
PM7_Global_Softness_ev	0.27114967462039047
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-0.922
PM7_Electrophilicity_ev	2.807971936008677
OPENEYE_Name	13-amino-8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),4,8,10,12-pentaen-6-one
SMILES	c1c[nH]c2c(c1=O)c(c3n2c(ncc3)N)c4ccnc(n4)N
Canonical_SMILES	Nc1nccc(n1)c1c2c(=O)cc[nH]c2n2c1ccnc2N
InChI	1/C14H11N7O/c15-13-18-4-1-7(20-13)10-8-2-5-19-14(16)21(8)12-11(10)9(22)3-6-17-12/h1-6H,(H2,16,19)(H,17,22)(H2,15,18,20)/f/h17H,15-16H2
InChI_3D	1S/C14H11N7O/c15-13-18-4-1-7(20-13)10-8-2-5-19-14(16)21(8)12-11(10)9(22)3-6-17-12/h1-6H,(H2,16,19)(H,17,22)(H2,15,18,20)
AuxInfo	1/1/N:2,12,1,4,13,3,8,9,7,6,5,10,11,14,20,21,15,16,18,17,19,22/F:m/rA:33nCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHH/rB:;d1;d2;;s5;s1s5;s2s6;d6;d5;;s9;d12;;s3s10;s4d11;d8s11;s13d14;s9s10s14;s11;s14;d7;s1;s2;s3;s4;s12;s13;s15;s20;s20;s21;s21;/rC:;-3.3463,2.6442,0;-.3205,-.9605,0;-3.3476,3.6493,0;-1.6599,.5538,0;-2.4768,1.1478,0;-.6715,.7607,0;-2.4782,2.1478,0;-3.2868,.5554,0;-1.9803,-.4068,0;-1.6128,3.6517,0;-4.2648,.7681,0;-4.9434,.0258,0;-3.6518,-1.1492,0;-1.3124,-1.1604,0;-2.4809,4.158,0;-1.6115,2.6466,0;-4.6369,-.9329,0;-2.9803,-.4033,0;-.7461,4.1504,0;-3.3459,-2.1013,0;-.3563,1.7097,0;.49,.0996,0;-3.7786,2.393,0;.0106,-1.3351,0;-3.7817,3.8975,0;-4.4164,1.2446,0;-5.4318,.1328,0;-1.4713,-1.6345,0;-.7453,4.6504,0;-.3134,3.8997,0;-3.6817,-2.4717,0;-2.8572,-2.2068,0;
Duplicates	DB08694_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08694_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08694_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08694_t1.sdf