CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17065_p7 (13324)

Formula C₁₀H₁₄N₃

MW 176.24

InChIKey FNEHSHNEXMPCLJ-QNZPWUBBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 1.6423

PSA 42.39

MR 56.9164

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.05363

PM7_Total_Energy_ev -1968.23764

PM7_Electronic_Energy_ev -11405.88318

PM7_Dipole_Debye 20.08139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.682

PM7_LUMO_Energy_ev -4.008

PM7_COSMO_Area_square_ang 225.14

PM7_COSMO_Volue_cubic_ang 230.06

PM7_Electron_Affinity_ev 4.008

PM7_Ionization_Energy_ev 12.682

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -8.345

PM7_Electronigativity_ev 8.345

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 8.02847878718008

OPENEYE_Name 5-[(~{E})-2-[(3~{R})-pyrrolidin-1-ium-3-yl]vinyl]pyrimidine

SMILES c1c(cncn1)C=CC2CC[NH2+]C2

Canonical_SMILES C1[NH2+]C[C@H](C1)/C=C/c1cncnc1

InChI 1/C10H13N3/c1(9-3-4-11-5-9)2-10-6-12-8-13-7-10/h1-2,6-9,11H,3-5H2/p+1/fC10H14N3/h11H/q+1

InChI_3D 1S/C10H13N3/c1(9-3-4-11-5-9)2-10-6-12-8-13-7-10/h1-2,6-9,11H,3-5H2/p+1/b2-1+/t9-/m0/s1

AuxInfo 1/1/N:6,5,7,8,9,1,2,3,10,4,13,11,12/E:(6,7)(12,13)/F:m/E:m/rA:27cCCCCCCCCCCNNN+HHHHHHHHHHHHHH/rB:;;d1s2;s4;w5;;s7;;s6s7s9;s1d3;d2s3;s8s9;s1;s2;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.8653,-.5012,0;-.864,-1.5012,0;-3.3308,-2.6876,0;-3.3284,-3.6875,0;-1.7878,-3.1873,0;-2.3783,-2.3783,0;.8674,1.5126,0;1.7348,0,0;-2.3782,-4.0001,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-1.2987,-.2518,0;-.4306,-1.7506,0;-3.4351,-2.1985,0;-3.828,-2.7406,0;-3.8257,-3.6354,0;-3.4332,-4.1764,0;-1.416,-3.5215,0;-1.4167,-2.8522,0;-2.5819,-1.9216,0;-2.5826,-4.4564,0;-1.9454,-4.2506,0;

Duplicates DB17065_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17065_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17065_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17065_p7.sdf

Formula	C₁₀H₁₄N₃
MW	176.24
InChIKey	FNEHSHNEXMPCLJ-QNZPWUBBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	1.6423
PSA	42.39
MR	56.9164
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.05363
PM7_Total_Energy_ev	-1968.23764
PM7_Electronic_Energy_ev	-11405.88318
PM7_Dipole_Debye	20.08139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.682
PM7_LUMO_Energy_ev	-4.008
PM7_COSMO_Area_square_ang	225.14
PM7_COSMO_Volue_cubic_ang	230.06
PM7_Electron_Affinity_ev	4.008
PM7_Ionization_Energy_ev	12.682
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-8.345
PM7_Electronigativity_ev	8.345
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	8.02847878718008
OPENEYE_Name	5-[(~{E})-2-[(3~{R})-pyrrolidin-1-ium-3-yl]vinyl]pyrimidine
SMILES	c1c(cncn1)C=CC2CC[NH2+]C2
Canonical_SMILES	C1[NH2+]C[C@H](C1)/C=C/c1cncnc1
InChI	1/C10H13N3/c1(9-3-4-11-5-9)2-10-6-12-8-13-7-10/h1-2,6-9,11H,3-5H2/p+1/fC10H14N3/h11H/q+1
InChI_3D	1S/C10H13N3/c1(9-3-4-11-5-9)2-10-6-12-8-13-7-10/h1-2,6-9,11H,3-5H2/p+1/b2-1+/t9-/m0/s1
AuxInfo	1/1/N:6,5,7,8,9,1,2,3,10,4,13,11,12/E:(6,7)(12,13)/F:m/E:m/rA:27cCCCCCCCCCCNNN+HHHHHHHHHHHHHH/rB:;;d1s2;s4;w5;;s7;;s6s7s9;s1d3;d2s3;s8s9;s1;s2;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.8653,-.5012,0;-.864,-1.5012,0;-3.3308,-2.6876,0;-3.3284,-3.6875,0;-1.7878,-3.1873,0;-2.3783,-2.3783,0;.8674,1.5126,0;1.7348,0,0;-2.3782,-4.0001,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-1.2987,-.2518,0;-.4306,-1.7506,0;-3.4351,-2.1985,0;-3.828,-2.7406,0;-3.8257,-3.6354,0;-3.4332,-4.1764,0;-1.416,-3.5215,0;-1.4167,-2.8522,0;-2.5819,-1.9216,0;-2.5826,-4.4564,0;-1.9454,-4.2506,0;
Duplicates	DB17065_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17065_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17065_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17065_p7.sdf