CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48048 (13895)

Formula C₁₄H₁₈ClNO₃

MW 283.75

InChIKey LSKWKCUUZBBJFE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP 1.1928

PSA 57.61

MR 75.7648

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.69805

PM7_Total_Energy_ev -3301.9046

PM7_Electronic_Energy_ev -23290.09598

PM7_Dipole_Debye 7.18275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.846

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 287.37

PM7_COSMO_Volue_cubic_ang 331.04

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 9.846

PM7_Energy_Gap_ev 9.279

PM7_Global_Hardness_ev 4.6395

PM7_Global_Softness_ev 0.21554046772281496

PM7_Chemical_Potential_ev -5.2065

PM7_Electronigativity_ev 5.2065

PM7_Back_Donation_Energy_ev -1.159875

PM7_Electrophilicity_ev 2.92139694471387

OPENEYE_Name (3~{a}~{R},4~{S},4~{a}~{S},8~{a}~{R})-2-(2-chloroethyl)-4-hydroxy-3-methyl-4,4~{a},5,6,8,8~{a}-hexahydro-3~{a}~{H}-pyrrolo[1,2-a]indole-1,7-dione

SMILES C1(=C(C2C(C3CCC(=O)CC3N2C1=O)O)C)CCCl

Canonical_SMILES ClCCC1=C(C)[C@H]2N(C1=O)[C@@H]1CC(=O)CC[C@@H]1[C@@H]2O

InChI 1/C14H18ClNO3/c1-7-9(4-5-15)14(19)16-11-6-8(17)2-3-10(11)13(18)12(7)16/h10-13,18H,2-6H2,1H3

InChI_3D 1S/C14H18ClNO3/c1-7-9(4-5-15)14(19)16-11-6-8(17)2-3-10(11)13(18)12(7)16/h10-13,18H,2-6H2,1H3/t10-,11+,12+,13-/m0/s1

AuxInfo 1/0/N:12,5,7,13,14,6,2,4,1,9,10,8,11,3,19,15,17,18,16/rA:37cCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s5;s2;s7;s6s9;s8s9;s2;s1;s13;s3s8s10;d3;d4;s11;s14;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s18;/rC:4.2379,1.8138,0;4.2422,.8118,0;3.2838,2.1191,0;.0051,1.0055,0;;.8736,1.5067,0;.8635,-.5043,0;3.2908,.4981,0;1.7415,-.0079,0;1.7426,.9967,0;2.6967,-.3194,0;5.0537,.2275,0;5.0443,2.4051,0;5.8508,2.9964,0;2.6984,1.3061,0;2.9706,3.0688,0;-.8596,1.5078,0;4.2119,-1.1951,0;6.6572,3.5878,0;-.1734,-.469,0;-.492,.0893,0;.5532,1.8905,0;1.1968,1.8882,0;1.1819,-.8898,0;.5397,-.8853,0;3.5855,.0942,0;1.3098,.2443,0;1.7969,1.4937,0;2.493,-.776,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;4.7487,2.8083,0;5.34,2.0019,0;6.1464,2.5932,0;5.5551,3.3997,0;4.2116,-1.6951,0;

Duplicates ChEBI48048

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48048.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48048.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48048.sdf

Formula	C₁₄H₁₈ClNO₃
MW	283.75
InChIKey	LSKWKCUUZBBJFE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	1.1928
PSA	57.61
MR	75.7648
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.69805
PM7_Total_Energy_ev	-3301.9046
PM7_Electronic_Energy_ev	-23290.09598
PM7_Dipole_Debye	7.18275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.846
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	287.37
PM7_COSMO_Volue_cubic_ang	331.04
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	9.846
PM7_Energy_Gap_ev	9.279
PM7_Global_Hardness_ev	4.6395
PM7_Global_Softness_ev	0.21554046772281496
PM7_Chemical_Potential_ev	-5.2065
PM7_Electronigativity_ev	5.2065
PM7_Back_Donation_Energy_ev	-1.159875
PM7_Electrophilicity_ev	2.92139694471387
OPENEYE_Name	(3~{a}~{R},4~{S},4~{a}~{S},8~{a}~{R})-2-(2-chloroethyl)-4-hydroxy-3-methyl-4,4~{a},5,6,8,8~{a}-hexahydro-3~{a}~{H}-pyrrolo[1,2-a]indole-1,7-dione
SMILES	C1(=C(C2C(C3CCC(=O)CC3N2C1=O)O)C)CCCl
Canonical_SMILES	ClCCC1=C(C)[C@H]2N(C1=O)[C@@H]1CC(=O)CC[C@@H]1[C@@H]2O
InChI	1/C14H18ClNO3/c1-7-9(4-5-15)14(19)16-11-6-8(17)2-3-10(11)13(18)12(7)16/h10-13,18H,2-6H2,1H3
InChI_3D	1S/C14H18ClNO3/c1-7-9(4-5-15)14(19)16-11-6-8(17)2-3-10(11)13(18)12(7)16/h10-13,18H,2-6H2,1H3/t10-,11+,12+,13-/m0/s1
AuxInfo	1/0/N:12,5,7,13,14,6,2,4,1,9,10,8,11,3,19,15,17,18,16/rA:37cCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s4;s5;s2;s7;s6s9;s8s9;s2;s1;s13;s3s8s10;d3;d4;s11;s14;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s18;/rC:4.2379,1.8138,0;4.2422,.8118,0;3.2838,2.1191,0;.0051,1.0055,0;;.8736,1.5067,0;.8635,-.5043,0;3.2908,.4981,0;1.7415,-.0079,0;1.7426,.9967,0;2.6967,-.3194,0;5.0537,.2275,0;5.0443,2.4051,0;5.8508,2.9964,0;2.6984,1.3061,0;2.9706,3.0688,0;-.8596,1.5078,0;4.2119,-1.1951,0;6.6572,3.5878,0;-.1734,-.469,0;-.492,.0893,0;.5532,1.8905,0;1.1968,1.8882,0;1.1819,-.8898,0;.5397,-.8853,0;3.5855,.0942,0;1.3098,.2443,0;1.7969,1.4937,0;2.493,-.776,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;4.7487,2.8083,0;5.34,2.0019,0;6.1464,2.5932,0;5.5551,3.3997,0;4.2116,-1.6951,0;
Duplicates	ChEBI48048
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48048.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48048.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48048.sdf