CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107907_s0_p0 (8461)

Formula C₁₂H₂₄N₄O₃

MW 272.35

InChIKey PPOUNAVZNBKOTE-NMHRWYTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.69

logP 1.0604

PSA 121.68

MR 70.7683

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.6378

PM7_Total_Energy_ev -3428.80007

PM7_Electronic_Energy_ev -25482.99681

PM7_Dipole_Debye 6.44581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.449

PM7_LUMO_Energy_ev 0.37

PM7_COSMO_Area_square_ang 298.46

PM7_COSMO_Volue_cubic_ang 352.46

PM7_Electron_Affinity_ev -0.37

PM7_Ionization_Energy_ev 9.449

PM7_Energy_Gap_ev 9.819

PM7_Global_Hardness_ev 4.9095

PM7_Global_Softness_ev 0.2036867298095529

PM7_Chemical_Potential_ev -4.5395

PM7_Electronigativity_ev 4.5395

PM7_Back_Donation_Energy_ev -1.227375

PM7_Electrophilicity_ev 2.098692356655464

OPENEYE_Name 2-[[[(3~{S})-3-amino-3-[(1~{R},3~{S})-3-aminocyclohexyl]propanoyl]amino]-methyl-amino]acetic acid

SMILES C(=O)(CC(C1CCCC(C1)N)N)NN(C)CC(=O)O

Canonical_SMILES N[C@H]1CCC[C@H](C1)[C@H](CC(=O)NN(CC(=O)O)C)N

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)/f/h15,18H

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)/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:9,3,4,5,6,10,11,7,8,12,1,2,13,14,15,16,17,19,18/rA:43cCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-.9574,3.8189,0;-1.6197,3.261,0;2.3806,-.5063,0;3.2336,-.3567,0;4.5831,2.4678,0;8.4792,.5132,0;

Duplicates CHEMBL107907_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107907_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107907_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107907_s0_p0.sdf

Formula	C₁₂H₂₄N₄O₃
MW	272.35
InChIKey	PPOUNAVZNBKOTE-NMHRWYTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.69
logP	1.0604
PSA	121.68
MR	70.7683
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.6378
PM7_Total_Energy_ev	-3428.80007
PM7_Electronic_Energy_ev	-25482.99681
PM7_Dipole_Debye	6.44581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.449
PM7_LUMO_Energy_ev	0.37
PM7_COSMO_Area_square_ang	298.46
PM7_COSMO_Volue_cubic_ang	352.46
PM7_Electron_Affinity_ev	-0.37
PM7_Ionization_Energy_ev	9.449
PM7_Energy_Gap_ev	9.819
PM7_Global_Hardness_ev	4.9095
PM7_Global_Softness_ev	0.2036867298095529
PM7_Chemical_Potential_ev	-4.5395
PM7_Electronigativity_ev	4.5395
PM7_Back_Donation_Energy_ev	-1.227375
PM7_Electrophilicity_ev	2.098692356655464
OPENEYE_Name	2-[[[(3~{S})-3-amino-3-[(1~{R},3~{S})-3-aminocyclohexyl]propanoyl]amino]-methyl-amino]acetic acid
SMILES	C(=O)(CC(C1CCCC(C1)N)N)NN(C)CC(=O)O
Canonical_SMILES	N[C@H]1CCC[C@H](C1)[C@H](CC(=O)NN(CC(=O)O)C)N
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)/f/h15,18H
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)/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:9,3,4,5,6,10,11,7,8,12,1,2,13,14,15,16,17,19,18/rA:43cCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-.9574,3.8189,0;-1.6197,3.261,0;2.3806,-.5063,0;3.2336,-.3567,0;4.5831,2.4678,0;8.4792,.5132,0;
Duplicates	CHEMBL107907_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107907_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107907_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107907_s0_p0.sdf