CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38239 (12295)

Formula C₁₉H₂₅NO₄

MW 331.41

InChIKey FDLXGUBSZCJEGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.0254

PSA 79.54

MR 93.974

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.05605

PM7_Total_Energy_ev -4037.99776

PM7_Electronic_Energy_ev -32516.19699

PM7_Dipole_Debye 11.24266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 349.29

PM7_COSMO_Volue_cubic_ang 410.73

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -4.8175

PM7_Electronigativity_ev 4.8175

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 2.70713942027295

OPENEYE_Name 6-[(1~{R},2~{S},4~{a}~{R},8~{a}~{R})-2-methyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]-4-(2-hydroxyethylamino)-2-oxo-pyran-3-carbaldehyde

SMILES c1c(c(c(=O)oc1C2C(C=CC3C2CCCC3)C)C=O)NCCO

Canonical_SMILES OCCNc1cc(oc(=O)c1C=O)[C@@H]1[C@@H](C)C=C[C@@H]2[C@H]1CCCC2

InChI 1/C19H25NO4/c1-12-6-7-13-4-2-3-5-14(13)18(12)17-10-16(20-8-9-21)15(11-22)19(23)24-17/h6-7,10-14,18,20-21H,2-5,8-9H2,1H3

InChI_3D 1S/C19H25NO4/c1-12-6-7-13-4-2-3-5-14(13)18(12)17-10-16(20-8-9-21)15(11-22)19(23)24-17/h6-7,10-14,18,20-21H,2-5,8-9H2,1H3/t12-,13+,14+,18+/m0/s1

AuxInfo 1/0/N:17,9,10,11,12,3,2,18,19,1,8,14,13,16,4,5,6,15,7,20,24,22,21,23/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1d4;d1;s4;s4;;s9;s9;s10;s2s11;s3;s6s14;s12s13s15;s14;;s18;s5s18;d7;d8;s6s7;s19;s1;s2;s3;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;/rC:-.8675,.4975,0;-3.0755,4.2625,0;-2.0895,4.0926,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;-5.3527,2.8987,0;-5.0066,1.9545,0;-4.7064,3.6682,0;-4.0142,1.7798,0;-3.7212,3.4968,0;-1.7445,3.1479,0;-2.3856,2.3732,0;-3.375,2.5526,0;-.2316,4.0274,0;-.866,-1.5,0;-1.7321,-2,0;0,-1,0;1.735,2.0001,0;2.5995,.495,0;0,2.0104,0;-2.5981,-2.5,0;-1.3001,.2469,0;-3.2468,4.7323,0;-1.769,4.4764,0;1.7321,-.5038,0;-5.7854,2.6481,0;-5.6743,3.2816,0;-5.0061,1.4545,0;-5.4988,1.8669,0;-5.1396,3.918,0;-4.5361,4.1383,0;-3.5799,1.5319,0;-4.184,1.3095,0;-3.2288,3.4099,0;-1.4213,2.7664,0;-2.5571,1.9035,0;-3.8678,2.6371,0;-.4828,4.4596,0;.0197,3.5951,0;.2007,4.2786,0;-.616,-1.933,0;-1.116,-1.067,0;-1.9821,-1.567,0;-1.4821,-2.433,0;.433,-1.25,0;-3.0311,-2.25,0;

Duplicates ChEBI38239

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38239.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38239.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38239.sdf

Formula	C₁₉H₂₅NO₄
MW	331.41
InChIKey	FDLXGUBSZCJEGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.0254
PSA	79.54
MR	93.974
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.05605
PM7_Total_Energy_ev	-4037.99776
PM7_Electronic_Energy_ev	-32516.19699
PM7_Dipole_Debye	11.24266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	349.29
PM7_COSMO_Volue_cubic_ang	410.73
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-4.8175
PM7_Electronigativity_ev	4.8175
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	2.70713942027295
OPENEYE_Name	6-[(1~{R},2~{S},4~{a}~{R},8~{a}~{R})-2-methyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]-4-(2-hydroxyethylamino)-2-oxo-pyran-3-carbaldehyde
SMILES	c1c(c(c(=O)oc1C2C(C=CC3C2CCCC3)C)C=O)NCCO
Canonical_SMILES	OCCNc1cc(oc(=O)c1C=O)[C@@H]1[C@@H](C)C=C[C@@H]2[C@H]1CCCC2
InChI	1/C19H25NO4/c1-12-6-7-13-4-2-3-5-14(13)18(12)17-10-16(20-8-9-21)15(11-22)19(23)24-17/h6-7,10-14,18,20-21H,2-5,8-9H2,1H3
InChI_3D	1S/C19H25NO4/c1-12-6-7-13-4-2-3-5-14(13)18(12)17-10-16(20-8-9-21)15(11-22)19(23)24-17/h6-7,10-14,18,20-21H,2-5,8-9H2,1H3/t12-,13+,14+,18+/m0/s1
AuxInfo	1/0/N:17,9,10,11,12,3,2,18,19,1,8,14,13,16,4,5,6,15,7,20,24,22,21,23/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1d4;d1;s4;s4;;s9;s9;s10;s2s11;s3;s6s14;s12s13s15;s14;;s18;s5s18;d7;d8;s6s7;s19;s1;s2;s3;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;/rC:-.8675,.4975,0;-3.0755,4.2625,0;-2.0895,4.0926,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;-5.3527,2.8987,0;-5.0066,1.9545,0;-4.7064,3.6682,0;-4.0142,1.7798,0;-3.7212,3.4968,0;-1.7445,3.1479,0;-2.3856,2.3732,0;-3.375,2.5526,0;-.2316,4.0274,0;-.866,-1.5,0;-1.7321,-2,0;0,-1,0;1.735,2.0001,0;2.5995,.495,0;0,2.0104,0;-2.5981,-2.5,0;-1.3001,.2469,0;-3.2468,4.7323,0;-1.769,4.4764,0;1.7321,-.5038,0;-5.7854,2.6481,0;-5.6743,3.2816,0;-5.0061,1.4545,0;-5.4988,1.8669,0;-5.1396,3.918,0;-4.5361,4.1383,0;-3.5799,1.5319,0;-4.184,1.3095,0;-3.2288,3.4099,0;-1.4213,2.7664,0;-2.5571,1.9035,0;-3.8678,2.6371,0;-.4828,4.4596,0;.0197,3.5951,0;.2007,4.2786,0;-.616,-1.933,0;-1.116,-1.067,0;-1.9821,-1.567,0;-1.4821,-2.433,0;.433,-1.25,0;-3.0311,-2.25,0;
Duplicates	ChEBI38239
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38239.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38239.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38239.sdf