CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177648_p0 (93911)

Formula C₉H₁₅N₅

MW 193.25

InChIKey RNMOMKCRCIRYCZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 0.3498

PSA 46.84

MR 57.902

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.94445

PM7_Total_Energy_ev -2236.62021

PM7_Electronic_Energy_ev -13784.42108

PM7_Dipole_Debye 3.43038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -0.321

PM7_COSMO_Area_square_ang 234.55

PM7_COSMO_Volue_cubic_ang 242.53

PM7_Electron_Affinity_ev 0.321

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -4.5085

PM7_Electronigativity_ev 4.5085

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 2.4270534029850745

OPENEYE_Name (1~{R})-5-(2-ethyltetrazol-5-yl)-1-methyl-3,6-dihydro-2~{H}-pyridine

SMILES c1(nnn(n1)CC)C2=CCCN(C2)C

Canonical_SMILES CCn1nnc(n1)C1=CCCN(C1)C

InChI 1/C9H15N5/c1-3-14-11-9(10-12-14)8-5-4-6-13(2)7-8/h5H,3-4,6-7H2,1-2H3

InChI_3D 1S/C9H15N5/c1-3-14-11-9(10-12-14)8-5-4-6-13(2)7-8/h5H,3-4,6-7H2,1-2H3

AuxInfo 1/0/N:7,8,9,4,2,6,5,3,1,10,11,12,14,13/rA:29cCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;s1d2;s2;s3;s4;;;s7;s1;d1;d10;s9s11s12;s5s6s8;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:-1.7328,-.0038,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.6297,-3.0354,0;0,3.0104,0;-3.2225,-2.122,0;-2.6457,.4045,0;-1.8329,-.9992,0;-3.3151,-.3404,0;-2.8154,-1.2086,0;0,2.0104,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.0863,-2.8318,0;-3.173,-3.2389,0;-3.8332,-3.492,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-3.6792,-1.9184,0;-2.7659,-2.3255,0;

Duplicates ChEBI177648_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177648_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177648_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177648_p0.sdf

Formula	C₉H₁₅N₅
MW	193.25
InChIKey	RNMOMKCRCIRYCZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	0.3498
PSA	46.84
MR	57.902
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.94445
PM7_Total_Energy_ev	-2236.62021
PM7_Electronic_Energy_ev	-13784.42108
PM7_Dipole_Debye	3.43038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-0.321
PM7_COSMO_Area_square_ang	234.55
PM7_COSMO_Volue_cubic_ang	242.53
PM7_Electron_Affinity_ev	0.321
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-4.5085
PM7_Electronigativity_ev	4.5085
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	2.4270534029850745
OPENEYE_Name	(1~{R})-5-(2-ethyltetrazol-5-yl)-1-methyl-3,6-dihydro-2~{H}-pyridine
SMILES	c1(nnn(n1)CC)C2=CCCN(C2)C
Canonical_SMILES	CCn1nnc(n1)C1=CCCN(C1)C
InChI	1/C9H15N5/c1-3-14-11-9(10-12-14)8-5-4-6-13(2)7-8/h5H,3-4,6-7H2,1-2H3
InChI_3D	1S/C9H15N5/c1-3-14-11-9(10-12-14)8-5-4-6-13(2)7-8/h5H,3-4,6-7H2,1-2H3
AuxInfo	1/0/N:7,8,9,4,2,6,5,3,1,10,11,12,14,13/rA:29cCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;s1d2;s2;s3;s4;;;s7;s1;d1;d10;s9s11s12;s5s6s8;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:-1.7328,-.0038,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.6297,-3.0354,0;0,3.0104,0;-3.2225,-2.122,0;-2.6457,.4045,0;-1.8329,-.9992,0;-3.3151,-.3404,0;-2.8154,-1.2086,0;0,2.0104,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.0863,-2.8318,0;-3.173,-3.2389,0;-3.8332,-3.492,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-3.6792,-1.9184,0;-2.7659,-2.3255,0;
Duplicates	ChEBI177648_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177648_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177648_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177648_p0.sdf