CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107907_s0_p7 (8462)

Formula C₁₂H₂₅N₄O₃

MW 273.35

InChIKey PPOUNAVZNBKOTE-NZPJFLDDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.32

logP -1.7738

PSA 124.92

MR 73.2837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.50246

PM7_Total_Energy_ev -3434.28965

PM7_Electronic_Energy_ev -26915.88999

PM7_Dipole_Debye 19.87283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.656

PM7_LUMO_Energy_ev -3.352

PM7_COSMO_Area_square_ang 280.78

PM7_COSMO_Volue_cubic_ang 348.06

PM7_Electron_Affinity_ev 3.352

PM7_Ionization_Energy_ev 10.656

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev -7.004

PM7_Electronigativity_ev 7.004

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 6.716322015334064

OPENEYE_Name 2-[[[(3~{S})-3-azaniumyl-3-[(1~{R},3~{S})-3-azaniumylcyclohexyl]propanoyl]amino]-methyl-amino]acetate

SMILES C(=O)(CC(C1CCCC(C1)[NH3+])[NH3+])NN(C)CC(=O)[O-]

Canonical_SMILES CN(CC(=O)O)NC(=O)C[C@@H]([C@@H]1CCC[C@@H](C1)[NH3+])[NH3+]

InChI 1/C12H24N4O3/c1-16(7-12(18)19)15-11(17)6-10(14)8-3-2-4-9(13)5-8/h8-10H,2-7,13-14H2,1H3,(H,15,17)(H,18,19)/p+1/fC12H25N4O3/h13-15H/q+1

InChI_3D 1S/C12H24N4O3/c1-16(7-12(18)19)15-11(17)6-10(14)8-3-2-4-9(13)5-8/h8-10H,2-7,13-14H2,1H3,(H,15,17)(H,18,19)/p+2/t8-,9+,10+/m1/s1

AuxInfo 1/1/N:9,3,4,5,6,10,11,7,8,12,1,2,13,14,15,16,17,18,19/E:(18,19)/F:m/E:m/rA:44cCCCCCCCCCCCCN+N+NNOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;;s1;s2;s7s10;s8;s12;s1;s9s11s15;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s13;s14;/rC:4.5612,1.1451,0;7.1732,.7238,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.232,3.1965,0;3.5762,.9724,0;6.5311,1.4905,0;2.5912,.7997,0;-1.1275,3.3488,0;2.7639,-.1853,0;4.9041,2.0845,0;5.8891,2.2572,0;5.2032,.3784,0;6.8302,-.2155,0;8.1581,.8965,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.3221,2.3928,0;5.7623,3.368,0;6.7017,3.0251,0;6.4035,3.6662,0;3.6625,.4799,0;3.4898,1.4649,0;6.1478,1.1695,0;6.9144,1.8115,0;2.5049,1.2922,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.2564,-.0989,0;2.2714,-.2716,0;4.5831,2.4678,0;-1.4497,3.7312,0;2.8503,-.6777,0;

Duplicates CHEMBL107907_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107907_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107907_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107907_s0_p7.sdf

Formula	C₁₂H₂₅N₄O₃
MW	273.35
InChIKey	PPOUNAVZNBKOTE-NZPJFLDDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.32
logP	-1.7738
PSA	124.92
MR	73.2837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.50246
PM7_Total_Energy_ev	-3434.28965
PM7_Electronic_Energy_ev	-26915.88999
PM7_Dipole_Debye	19.87283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.656
PM7_LUMO_Energy_ev	-3.352
PM7_COSMO_Area_square_ang	280.78
PM7_COSMO_Volue_cubic_ang	348.06
PM7_Electron_Affinity_ev	3.352
PM7_Ionization_Energy_ev	10.656
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	-7.004
PM7_Electronigativity_ev	7.004
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	6.716322015334064
OPENEYE_Name	2-[[[(3~{S})-3-azaniumyl-3-[(1~{R},3~{S})-3-azaniumylcyclohexyl]propanoyl]amino]-methyl-amino]acetate
SMILES	C(=O)(CC(C1CCCC(C1)[NH3+])[NH3+])NN(C)CC(=O)[O-]
Canonical_SMILES	CN(CC(=O)O)NC(=O)C[C@@H]([C@@H]1CCC[C@@H](C1)[NH3+])[NH3+]
InChI	1/C12H24N4O3/c1-16(7-12(18)19)15-11(17)6-10(14)8-3-2-4-9(13)5-8/h8-10H,2-7,13-14H2,1H3,(H,15,17)(H,18,19)/p+1/fC12H25N4O3/h13-15H/q+1
InChI_3D	1S/C12H24N4O3/c1-16(7-12(18)19)15-11(17)6-10(14)8-3-2-4-9(13)5-8/h8-10H,2-7,13-14H2,1H3,(H,15,17)(H,18,19)/p+2/t8-,9+,10+/m1/s1
AuxInfo	1/1/N:9,3,4,5,6,10,11,7,8,12,1,2,13,14,15,16,17,18,19/E:(18,19)/F:m/E:m/rA:44cCCCCCCCCCCCCN+N+NNOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;;s1;s2;s7s10;s8;s12;s1;s9s11s15;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s13;s14;/rC:4.5612,1.1451,0;7.1732,.7238,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.232,3.1965,0;3.5762,.9724,0;6.5311,1.4905,0;2.5912,.7997,0;-1.1275,3.3488,0;2.7639,-.1853,0;4.9041,2.0845,0;5.8891,2.2572,0;5.2032,.3784,0;6.8302,-.2155,0;8.1581,.8965,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.3221,2.3928,0;5.7623,3.368,0;6.7017,3.0251,0;6.4035,3.6662,0;3.6625,.4799,0;3.4898,1.4649,0;6.1478,1.1695,0;6.9144,1.8115,0;2.5049,1.2922,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.2564,-.0989,0;2.2714,-.2716,0;4.5831,2.4678,0;-1.4497,3.7312,0;2.8503,-.6777,0;
Duplicates	CHEMBL107907_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107907_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107907_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107907_s0_p7.sdf