CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08694_t0 (8316)

Formula C₁₄H₁₁N₇O

MW 293.29

InChIKey RTHKPHCVZVYDFN-VBOGSLJQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 2.3719

PSA 128.24

MR 82.3508

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.07915

PM7_Total_Energy_ev -3465.41048

PM7_Electronic_Energy_ev -24862.33815

PM7_Dipole_Debye 3.63257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.287

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 285.22

PM7_COSMO_Volue_cubic_ang 314.35

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 8.287

PM7_Energy_Gap_ev 7.421

PM7_Global_Hardness_ev 3.7105

PM7_Global_Softness_ev 0.2695054574855141

PM7_Chemical_Potential_ev -4.5765

PM7_Electronigativity_ev 4.5765

PM7_Back_Donation_Energy_ev -0.927625

PM7_Electrophilicity_ev 2.822308617437003

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

SMILES c1cnc2c(c1O)c(c3n2c(ncc3)N)c4ccnc(n4)N

Canonical_SMILES Nc1nccc(n1)c1c2c(O)ccnc2n2c1ccnc2N

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/h22H,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;s1d5;s2s6;d6;s5;;s9;d12;;s3d10;s4d11;d8s11;s13d14;s9s10s14;s11;s14;s7;s1;s2;s3;s4;s12;s13;s20;s20;s21;s21;s22;/rC:;1.5971,2.6184,0;.3065,-.9587,0;1.5958,3.6235,0;1.6566,.5296,0;2.4666,1.122,0;.6786,.7423,0;2.4652,2.122,0;3.2835,.528,0;1.9631,-.4291,0;3.3306,3.6259,0;4.2719,.7349,0;4.9434,-.0258,0;3.631,-1.1862,0;1.2916,-1.175,0;2.4625,4.1322,0;3.3319,2.6208,0;4.6229,-.9863,0;2.9631,-.4326,0;4.1973,4.1246,0;3.3132,-2.1344,0;.3754,1.6952,0;-.4884,.107,0;1.1648,2.3672,0;-.0302,-1.3284,0;1.1617,3.8717,0;4.4295,1.2094,0;5.4334,.0738,0;4.1981,4.6246,0;4.63,3.8739,0;3.6444,-2.509,0;2.8232,-2.2338,0;-.113,1.8022,0;

Duplicates DB08694_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08694_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08694_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08694_t0.sdf

Formula	C₁₄H₁₁N₇O
MW	293.29
InChIKey	RTHKPHCVZVYDFN-VBOGSLJQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	2.3719
PSA	128.24
MR	82.3508
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.07915
PM7_Total_Energy_ev	-3465.41048
PM7_Electronic_Energy_ev	-24862.33815
PM7_Dipole_Debye	3.63257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.287
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	285.22
PM7_COSMO_Volue_cubic_ang	314.35
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	8.287
PM7_Energy_Gap_ev	7.421
PM7_Global_Hardness_ev	3.7105
PM7_Global_Softness_ev	0.2695054574855141
PM7_Chemical_Potential_ev	-4.5765
PM7_Electronigativity_ev	4.5765
PM7_Back_Donation_Energy_ev	-0.927625
PM7_Electrophilicity_ev	2.822308617437003
OPENEYE_Name	13-amino-8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaen-6-ol
SMILES	c1cnc2c(c1O)c(c3n2c(ncc3)N)c4ccnc(n4)N
Canonical_SMILES	Nc1nccc(n1)c1c2c(O)ccnc2n2c1ccnc2N
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/h22H,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;s1d5;s2s6;d6;s5;;s9;d12;;s3d10;s4d11;d8s11;s13d14;s9s10s14;s11;s14;s7;s1;s2;s3;s4;s12;s13;s20;s20;s21;s21;s22;/rC:;1.5971,2.6184,0;.3065,-.9587,0;1.5958,3.6235,0;1.6566,.5296,0;2.4666,1.122,0;.6786,.7423,0;2.4652,2.122,0;3.2835,.528,0;1.9631,-.4291,0;3.3306,3.6259,0;4.2719,.7349,0;4.9434,-.0258,0;3.631,-1.1862,0;1.2916,-1.175,0;2.4625,4.1322,0;3.3319,2.6208,0;4.6229,-.9863,0;2.9631,-.4326,0;4.1973,4.1246,0;3.3132,-2.1344,0;.3754,1.6952,0;-.4884,.107,0;1.1648,2.3672,0;-.0302,-1.3284,0;1.1617,3.8717,0;4.4295,1.2094,0;5.4334,.0738,0;4.1981,4.6246,0;4.63,3.8739,0;3.6444,-2.509,0;2.8232,-2.2338,0;-.113,1.8022,0;
Duplicates	DB08694_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08694_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08694_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08694_t0.sdf