CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177648_p7 (93912)

Formula C₉H₁₆N₅

MW 194.26

InChIKey RNMOMKCRCIRYCZ-ILBOZXILNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

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 0.41

logP 0.564

PSA 48.04

MR 58.8647

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 232.41493

PM7_Total_Energy_ev -2243.80775

PM7_Electronic_Energy_ev -14091.05057

PM7_Dipole_Debye 12.42234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.148

PM7_LUMO_Energy_ev -4.06

PM7_COSMO_Area_square_ang 237.26

PM7_COSMO_Volue_cubic_ang 246.61

PM7_Electron_Affinity_ev 4.06

PM7_Ionization_Energy_ev 13.148

PM7_Energy_Gap_ev 9.088

PM7_Global_Hardness_ev 4.544

PM7_Global_Softness_ev 0.22007042253521128

PM7_Chemical_Potential_ev -8.604

PM7_Electronigativity_ev 8.604

PM7_Back_Donation_Energy_ev -1.136

PM7_Electrophilicity_ev 8.145776408450704

OPENEYE_Name (1~{R})-5-(2-ethyltetrazol-5-yl)-1-methyl-1,2,3,6-tetrahydropyridin-1-ium

SMILES c1(nnn(n1)CC)C2=CCC[NH+](C2)C

Canonical_SMILES CCn1nnc(n1)C1=CCC[N@H+](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/p+1/fC9H16N5/h13H/q+1

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/p+1

AuxInfo 1/1/N:7,8,9,4,2,6,5,3,1,10,11,12,14,13/F:m/rA:30cCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHH/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;s14;/rC:-1.7328,-.0038,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.6297,-3.0354,0;-1.1275,3.3488,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-3.6792,-1.9184,0;-2.7659,-2.3255,0;.3221,2.3928,0;

Duplicates ChEBI177648_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177648_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177648_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177648_p7.sdf

Formula	C₉H₁₆N₅
MW	194.26
InChIKey	RNMOMKCRCIRYCZ-ILBOZXILNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
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	0.41
logP	0.564
PSA	48.04
MR	58.8647
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	232.41493
PM7_Total_Energy_ev	-2243.80775
PM7_Electronic_Energy_ev	-14091.05057
PM7_Dipole_Debye	12.42234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.148
PM7_LUMO_Energy_ev	-4.06
PM7_COSMO_Area_square_ang	237.26
PM7_COSMO_Volue_cubic_ang	246.61
PM7_Electron_Affinity_ev	4.06
PM7_Ionization_Energy_ev	13.148
PM7_Energy_Gap_ev	9.088
PM7_Global_Hardness_ev	4.544
PM7_Global_Softness_ev	0.22007042253521128
PM7_Chemical_Potential_ev	-8.604
PM7_Electronigativity_ev	8.604
PM7_Back_Donation_Energy_ev	-1.136
PM7_Electrophilicity_ev	8.145776408450704
OPENEYE_Name	(1~{R})-5-(2-ethyltetrazol-5-yl)-1-methyl-1,2,3,6-tetrahydropyridin-1-ium
SMILES	c1(nnn(n1)CC)C2=CCC[NH+](C2)C
Canonical_SMILES	CCn1nnc(n1)C1=CCC[N@H+](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/p+1/fC9H16N5/h13H/q+1
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/p+1
AuxInfo	1/1/N:7,8,9,4,2,6,5,3,1,10,11,12,14,13/F:m/rA:30cCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHH/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;s14;/rC:-1.7328,-.0038,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.6297,-3.0354,0;-1.1275,3.3488,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-3.6792,-1.9184,0;-2.7659,-2.3255,0;.3221,2.3928,0;
Duplicates	ChEBI177648_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177648_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177648_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177648_p7.sdf