CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100183_p7 (204)

Formula C₁₀H₂₁N₃O₂

MW 215.29

InChIKey IVWOENCQSRQYBB-GVCAYVGTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 0.2302

PSA 103.81

MR 60.6752

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 260.73221

PM7_Total_Energy_ev -2646.14958

PM7_Electronic_Energy_ev -17301.8497

PM7_Dipole_Debye 10.6539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.262

PM7_LUMO_Energy_ev -6.944

PM7_COSMO_Area_square_ang 262.54

PM7_COSMO_Volue_cubic_ang 279.45

PM7_Electron_Affinity_ev 6.944

PM7_Ionization_Energy_ev 17.262

PM7_Energy_Gap_ev 10.318

PM7_Global_Hardness_ev 5.159

PM7_Global_Softness_ev 0.1938360147315371

PM7_Chemical_Potential_ev -12.103

PM7_Electronigativity_ev 12.103

PM7_Back_Donation_Energy_ev -1.28975

PM7_Electrophilicity_ev 14.196802578018996

OPENEYE_Name (~{Z})-1-aminoethylidene-[(1~{S},3~{S})-3-[(1~{S})-1-azaniumyl-2-methoxy-2-oxo-ethyl]cyclopentyl]ammonium

SMILES C(=[NH+]C1CCC(C1)C(C(=O)OC)[NH3+])(C)N

Canonical_SMILES COC(=O)[C@H]([C@H]1CC[C@@H](C1)/[NH]=C(N)/C)[NH3+]

InChI 1/C10H19N3O2/c1-6(11)13-8-4-3-7(5-8)9(12)10(14)15-2/h7-9H,3-5,12H2,1-2H3,(H2,11,13)/p+2/fC10H21N3O2/h12-13H,11H2/q+2

InChI_3D 1S/C10H20N3O2/c1-6(11)13-8-4-3-7(5-8)9(12)10(14)15-2/h7-9,13H,3-5,11-12H2,1-2H3/p+1/b13-6-/t7-,8-,9-/m0/s1

AuxInfo 1/1/N:8,9,3,4,5,1,6,7,10,2,12,13,11,14,15/F:m/rA:36cCCCCCCCCCCN+NN+OOHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s1;;s2s6;w1s7;s1;s10;d2;s2s9;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s12;s12;s13;s13;s11;s13;/rC:-3.7157,.8294,0;2.0537,1.9657,0;;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;-3.6105,1.8239,0;2.9183,.4648,0;1.1882,2.4666,0;-2.9071,.2411,0;-4.6295,.4232,0;1.6891,3.3321,0;2.9203,2.4648,0;2.0527,.9657,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;.7681,.7478,0;-1.5585,1.3846,0;-3.1133,1.7713,0;-4.1078,1.8764,0;-3.558,2.3211,0;2.6678,.0321,0;3.1687,.8976,0;3.351,.2144,0;.7555,2.717,0;-4.6821,-.074,0;-5.0338,.7174,0;2.1219,3.0816,0;1.2563,3.5825,0;-2.9596,-.2561,0;1.9395,3.7648,0;

Duplicates CHEMBL100183_p7;CHEMBL100505_p7;CHEMBL101445_p7;CHEMBL319093_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100183_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100183_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100183_p7.sdf

Formula	C₁₀H₂₁N₃O₂
MW	215.29
InChIKey	IVWOENCQSRQYBB-GVCAYVGTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	0.2302
PSA	103.81
MR	60.6752
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	260.73221
PM7_Total_Energy_ev	-2646.14958
PM7_Electronic_Energy_ev	-17301.8497
PM7_Dipole_Debye	10.6539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.262
PM7_LUMO_Energy_ev	-6.944
PM7_COSMO_Area_square_ang	262.54
PM7_COSMO_Volue_cubic_ang	279.45
PM7_Electron_Affinity_ev	6.944
PM7_Ionization_Energy_ev	17.262
PM7_Energy_Gap_ev	10.318
PM7_Global_Hardness_ev	5.159
PM7_Global_Softness_ev	0.1938360147315371
PM7_Chemical_Potential_ev	-12.103
PM7_Electronigativity_ev	12.103
PM7_Back_Donation_Energy_ev	-1.28975
PM7_Electrophilicity_ev	14.196802578018996
OPENEYE_Name	(~{Z})-1-aminoethylidene-[(1~{S},3~{S})-3-[(1~{S})-1-azaniumyl-2-methoxy-2-oxo-ethyl]cyclopentyl]ammonium
SMILES	C(=[NH+]C1CCC(C1)C(C(=O)OC)[NH3+])(C)N
Canonical_SMILES	COC(=O)[C@H]([C@H]1CC[C@@H](C1)/[NH]=C(N)/C)[NH3+]
InChI	1/C10H19N3O2/c1-6(11)13-8-4-3-7(5-8)9(12)10(14)15-2/h7-9H,3-5,12H2,1-2H3,(H2,11,13)/p+2/fC10H21N3O2/h12-13H,11H2/q+2
InChI_3D	1S/C10H20N3O2/c1-6(11)13-8-4-3-7(5-8)9(12)10(14)15-2/h7-9,13H,3-5,11-12H2,1-2H3/p+1/b13-6-/t7-,8-,9-/m0/s1
AuxInfo	1/1/N:8,9,3,4,5,1,6,7,10,2,12,13,11,14,15/F:m/rA:36cCCCCCCCCCCN+NN+OOHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s1;;s2s6;w1s7;s1;s10;d2;s2s9;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s12;s12;s13;s13;s11;s13;/rC:-3.7157,.8294,0;2.0537,1.9657,0;;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;-3.6105,1.8239,0;2.9183,.4648,0;1.1882,2.4666,0;-2.9071,.2411,0;-4.6295,.4232,0;1.6891,3.3321,0;2.9203,2.4648,0;2.0527,.9657,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;.7681,.7478,0;-1.5585,1.3846,0;-3.1133,1.7713,0;-4.1078,1.8764,0;-3.558,2.3211,0;2.6678,.0321,0;3.1687,.8976,0;3.351,.2144,0;.7555,2.717,0;-4.6821,-.074,0;-5.0338,.7174,0;2.1219,3.0816,0;1.2563,3.5825,0;-2.9596,-.2561,0;1.9395,3.7648,0;
Duplicates	CHEMBL100183_p7;CHEMBL100505_p7;CHEMBL101445_p7;CHEMBL319093_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100183_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100183_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100183_p7.sdf