CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27920_p0 (7916)

Formula C₁₃H₂₄N₂O

MW 224.35

InChIKey ZEBIACKKLGVLFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.3999

PSA 23.55

MR 74.199

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.18953

PM7_Total_Energy_ev -2588.5164

PM7_Electronic_Energy_ev -18299.52637

PM7_Dipole_Debye 1.10032

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev 0.827

PM7_COSMO_Area_square_ang 279.06

PM7_COSMO_Volue_cubic_ang 308.73

PM7_Electron_Affinity_ev -0.827

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 9.643

PM7_Global_Hardness_ev 4.8215

PM7_Global_Softness_ev 0.20740433475059628

PM7_Chemical_Potential_ev -3.9945

PM7_Electronigativity_ev 3.9945

PM7_Back_Donation_Energy_ev -1.205375

PM7_Electrophilicity_ev 1.6546749196308204

OPENEYE_Name 1-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]-3-[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]propan-2-one

SMILES C(=O)(CC1CCCN1C)CC2CCCN2C

Canonical_SMILES O=C(C[C@@H]1CCCN1C)C[C@H]1CCCN1C

InChI 1/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3

InChI_3D 1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12+

AuxInfo 1/0/N:10,11,2,3,4,5,6,7,12,13,8,9,1,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:40cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;;;s1s8;s1s9;s6s8s10;s7s9s11;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:2.3151,2.6828,0;;6.5475,3.3382,0;1.0015,0,0;6.0449,2.4719,0;-.3065,.9518,0;5.878,4.0809,0;1.3133,.9518,0;5.0651,2.6799,0;.4981,3.2926,0;4.0977,4.1823,0;1.8142,1.8173,0;3.3151,2.6817,0;.5008,1.5426,0;4.9619,3.6791,0;1.8161,3.5493,0;.0518,-.4973,0;-.4893,-.1031,0;6.9516,3.0438,0;6.8822,3.7096,0;1.4904,-.1047,0;.9488,-.4972,0;5.8901,1.9965,0;6.5014,2.2679,0;-.7634,.7487,0;-.5571,1.3845,0;6.283,4.3742,0;5.6296,4.5148,0;1.7697,.7476,0;5.0127,2.1826,0;.9981,3.2934,0;-.0019,3.2918,0;.4974,3.7926,0;4.3493,4.6144,0;3.8461,3.7502,0;3.6656,4.4339,0;2.247,1.5668,0;1.3815,2.0678,0;3.3146,2.1817,0;3.3157,3.1817,0;

Duplicates ChEBI27920_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27920_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27920_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27920_p0.sdf

Formula	C₁₃H₂₄N₂O
MW	224.35
InChIKey	ZEBIACKKLGVLFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.3999
PSA	23.55
MR	74.199
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.18953
PM7_Total_Energy_ev	-2588.5164
PM7_Electronic_Energy_ev	-18299.52637
PM7_Dipole_Debye	1.10032
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	0.827
PM7_COSMO_Area_square_ang	279.06
PM7_COSMO_Volue_cubic_ang	308.73
PM7_Electron_Affinity_ev	-0.827
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	9.643
PM7_Global_Hardness_ev	4.8215
PM7_Global_Softness_ev	0.20740433475059628
PM7_Chemical_Potential_ev	-3.9945
PM7_Electronigativity_ev	3.9945
PM7_Back_Donation_Energy_ev	-1.205375
PM7_Electrophilicity_ev	1.6546749196308204
OPENEYE_Name	1-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]-3-[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]propan-2-one
SMILES	C(=O)(CC1CCCN1C)CC2CCCN2C
Canonical_SMILES	O=C(C[C@@H]1CCCN1C)C[C@H]1CCCN1C
InChI	1/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3
InChI_3D	1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12+
AuxInfo	1/0/N:10,11,2,3,4,5,6,7,12,13,8,9,1,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:40cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;;;s1s8;s1s9;s6s8s10;s7s9s11;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:2.3151,2.6828,0;;6.5475,3.3382,0;1.0015,0,0;6.0449,2.4719,0;-.3065,.9518,0;5.878,4.0809,0;1.3133,.9518,0;5.0651,2.6799,0;.4981,3.2926,0;4.0977,4.1823,0;1.8142,1.8173,0;3.3151,2.6817,0;.5008,1.5426,0;4.9619,3.6791,0;1.8161,3.5493,0;.0518,-.4973,0;-.4893,-.1031,0;6.9516,3.0438,0;6.8822,3.7096,0;1.4904,-.1047,0;.9488,-.4972,0;5.8901,1.9965,0;6.5014,2.2679,0;-.7634,.7487,0;-.5571,1.3845,0;6.283,4.3742,0;5.6296,4.5148,0;1.7697,.7476,0;5.0127,2.1826,0;.9981,3.2934,0;-.0019,3.2918,0;.4974,3.7926,0;4.3493,4.6144,0;3.8461,3.7502,0;3.6656,4.4339,0;2.247,1.5668,0;1.3815,2.0678,0;3.3146,2.1817,0;3.3157,3.1817,0;
Duplicates	ChEBI27920_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27920_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27920_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27920_p0.sdf