CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182598_s0_t0 (97642)

Formula C₁₅H₂₅NO₄

MW 283.37

InChIKey JOWVGZMGFFSVRV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 1.1776

PSA 77.84

MR 81.1656

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.5808

PM7_Total_Energy_ev -3547.94188

PM7_Electronic_Energy_ev -26326.73934

PM7_Dipole_Debye 1.5403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev 0.188

PM7_COSMO_Area_square_ang 314.31

PM7_COSMO_Volue_cubic_ang 373.73

PM7_Electron_Affinity_ev -0.188

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 8.999

PM7_Global_Hardness_ev 4.4995

PM7_Global_Softness_ev 0.222246916324036

PM7_Chemical_Potential_ev -4.3115

PM7_Electronigativity_ev 4.3115

PM7_Back_Donation_Energy_ev -1.124875

PM7_Electrophilicity_ev 2.0656775475052784

OPENEYE_Name (2~{S},8~{S},9~{S})-1-(2,3-dihydropyrrol-1-yl)-8,9-dihydroxy-2-methyl-decane-1,3-dione

SMILES C1=CN(CC1)C(=O)C(C(=O)CCCCC(C(C)O)O)C

Canonical_SMILES C[C@H](C(=O)N1CCC=C1)C(=O)CCCC[C@@H]([C@@H](O)C)O

InChI 1/C15H25NO4/c1-11(15(20)16-9-5-6-10-16)13(18)7-3-4-8-14(19)12(2)17/h5,9,11-12,14,17,19H,3-4,6-8,10H2,1-2H3

InChI_3D 1S/C15H25NO4/c1-11(15(20)16-9-5-6-10-16)13(18)7-3-4-8-14(19)12(2)17/h5,9,11-12,14,17,19H,3-4,6-8,10H2,1-2H3/t11-,12-,14-/m0/s1

AuxInfo 1/0/N:7,8,10,11,1,5,9,12,2,6,13,14,3,15,4,16,19,17,20,18/rA:45cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;;;s3;s9;s10;s11;s3s4s7;s8;s12s14;s2s4s6;d3;d4;s14;s15;s1;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s20;/rC:;-.3065,.9518,0;-1.2343,3.54,0;.4993,2.5426,0;1.0015,0,0;1.3133,.9518,0;.1312,3.9081,0;-7.2911,.0307,0;-2.0996,3.0386,0;-2.9648,2.5373,0;-3.8301,2.036,0;-4.6953,1.5347,0;-.3675,3.0413,0;-6.4259,.532,0;-5.5606,1.0333,0;.5008,1.5426,0;-1.2358,4.5399,0;1.3645,3.0439,0;-6.9272,1.3973,0;-5.0593,.1681,0;-.2944,-.4041,0;-.7821,1.1061,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-.3022,4.1574,0;.5646,3.6587,0;.3805,4.3415,0;-7.0405,-.4019,0;-7.5418,.4633,0;-7.7238,-.22,0;-1.8489,2.606,0;-2.3502,3.4713,0;-2.7142,2.1047,0;-3.2155,2.9699,0;-3.5794,1.6034,0;-4.0807,2.4686,0;-4.4447,1.102,0;-4.946,1.9673,0;-.6169,2.6079,0;-6.1752,.0994,0;-5.8113,1.466,0;-7.4272,1.3965,0;-4.5593,.1688,0;

Duplicates ChEBI182598_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182598_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182598_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182598_s0_t0.sdf

Formula	C₁₅H₂₅NO₄
MW	283.37
InChIKey	JOWVGZMGFFSVRV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	1.1776
PSA	77.84
MR	81.1656
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.5808
PM7_Total_Energy_ev	-3547.94188
PM7_Electronic_Energy_ev	-26326.73934
PM7_Dipole_Debye	1.5403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	0.188
PM7_COSMO_Area_square_ang	314.31
PM7_COSMO_Volue_cubic_ang	373.73
PM7_Electron_Affinity_ev	-0.188
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	8.999
PM7_Global_Hardness_ev	4.4995
PM7_Global_Softness_ev	0.222246916324036
PM7_Chemical_Potential_ev	-4.3115
PM7_Electronigativity_ev	4.3115
PM7_Back_Donation_Energy_ev	-1.124875
PM7_Electrophilicity_ev	2.0656775475052784
OPENEYE_Name	(2~{S},8~{S},9~{S})-1-(2,3-dihydropyrrol-1-yl)-8,9-dihydroxy-2-methyl-decane-1,3-dione
SMILES	C1=CN(CC1)C(=O)C(C(=O)CCCCC(C(C)O)O)C
Canonical_SMILES	C[C@H](C(=O)N1CCC=C1)C(=O)CCCC[C@@H]([C@@H](O)C)O
InChI	1/C15H25NO4/c1-11(15(20)16-9-5-6-10-16)13(18)7-3-4-8-14(19)12(2)17/h5,9,11-12,14,17,19H,3-4,6-8,10H2,1-2H3
InChI_3D	1S/C15H25NO4/c1-11(15(20)16-9-5-6-10-16)13(18)7-3-4-8-14(19)12(2)17/h5,9,11-12,14,17,19H,3-4,6-8,10H2,1-2H3/t11-,12-,14-/m0/s1
AuxInfo	1/0/N:7,8,10,11,1,5,9,12,2,6,13,14,3,15,4,16,19,17,20,18/rA:45cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s5;;;s3;s9;s10;s11;s3s4s7;s8;s12s14;s2s4s6;d3;d4;s14;s15;s1;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s20;/rC:;-.3065,.9518,0;-1.2343,3.54,0;.4993,2.5426,0;1.0015,0,0;1.3133,.9518,0;.1312,3.9081,0;-7.2911,.0307,0;-2.0996,3.0386,0;-2.9648,2.5373,0;-3.8301,2.036,0;-4.6953,1.5347,0;-.3675,3.0413,0;-6.4259,.532,0;-5.5606,1.0333,0;.5008,1.5426,0;-1.2358,4.5399,0;1.3645,3.0439,0;-6.9272,1.3973,0;-5.0593,.1681,0;-.2944,-.4041,0;-.7821,1.1061,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-.3022,4.1574,0;.5646,3.6587,0;.3805,4.3415,0;-7.0405,-.4019,0;-7.5418,.4633,0;-7.7238,-.22,0;-1.8489,2.606,0;-2.3502,3.4713,0;-2.7142,2.1047,0;-3.2155,2.9699,0;-3.5794,1.6034,0;-4.0807,2.4686,0;-4.4447,1.102,0;-4.946,1.9673,0;-.6169,2.6079,0;-6.1752,.0994,0;-5.8113,1.466,0;-7.4272,1.3965,0;-4.5593,.1688,0;
Duplicates	ChEBI182598_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182598_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182598_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182598_s0_t0.sdf