CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188252_s0 (102602)

Formula C₂₃H₁₉NO₄

MW 373.41

InChIKey NZOVBSWOWQLAJG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.48648

PSA 71.85

MR 103.933

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.38768

PM7_Total_Energy_ev -4446.09276

PM7_Electronic_Energy_ev -34210.38253

PM7_Dipole_Debye 4.95066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 405.36

PM7_COSMO_Volue_cubic_ang 449.35

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 3.198191795504742

OPENEYE_Name [(~{S})-cyano-(6-methoxy-2-naphthyl)methyl] 2-[(2~{R},3~{R})-3-phenyloxiran-2-yl]acetate

SMILES C(#N)C(c1ccc2cc(ccc2c1)OC)OC(=O)CC3C(O3)c4ccccc4

Canonical_SMILES N#C[C@H](c1ccc2c(c1)ccc(c2)OC)OC(=O)C[C@H]1O[C@@H]1c1ccccc1

InChI 1/C23H19NO4/c1-26-19-10-9-16-11-18(8-7-17(16)12-19)21(14-24)27-22(25)13-20-23(28-20)15-5-3-2-4-6-15/h2-12,20-21,23H,13H2,1H3

InChI_3D 1S/C23H19NO4/c1-26-19-10-9-16-11-18(8-7-17(16)12-19)21(14-24)27-22(25)13-20-23(28-20)15-5-3-2-4-6-15/h2-12,20-21,23H,13H2,1H3/t20-,21-,23-/m1/s1

AuxInfo 1/0/N:21,2,3,4,7,8,5,9,6,10,11,12,22,1,15,13,14,16,17,20,23,18,19,24,25,27,28,26/E:(3,4)(5,6)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;d6;;;s6s11;s5s12d13;d7s8;s9d11;s10d12;;s15;s19;;s18s20;s1s16;t1;d18;s19s20;s17s21;s18s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s21;s21;s21;s22;s22;s23;/rC:4.3355,1.0688,0;-2.8296,1.0276,0;-2.0659,1.6732,0;-2.6581,.0424,0;2.3154,4.069,0;4.6016,5.4242,0;-1.121,1.33,0;-1.7133,-.3008,0;2.6628,3.1254,0;4.2614,6.3697,0;4.2954,3.7155,0;2.6212,5.7752,0;3.9582,4.6587,0;2.9679,4.8342,0;-.9399,.3413,0;3.6528,2.9486,0;3.2711,6.5452,0;2.8799,.6827,0;;1,0,0;1.9464,7.661,0;1.9399,.3413,0;3.9942,2.0087,0;4.6769,.1288,0;3.6455,.0393,0;.5,.8682,0;2.9309,7.4856,0;3.0542,1.6674,0;-3.2996,1.1982,0;-2.1538,2.1654,0;-3.0413,-.2788,0;1.8232,4.1569,0;5.0938,5.3363,0;-.7392,1.6528,0;-1.6275,-.7934,0;2.3417,2.7421,0;4.5837,6.752,0;4.7876,3.6275,0;2.1287,5.8617,0;-.0866,-.4924,0;1.0866,-.4924,0;1.8586,7.1688,0;2.0341,8.1533,0;1.4542,7.7488,0;2.1106,-.1286,0;1.7693,.8113,0;4.4642,2.1794,0;

Duplicates ChEBI188252_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188252_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188252_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188252_s0.sdf

Formula	C₂₃H₁₉NO₄
MW	373.41
InChIKey	NZOVBSWOWQLAJG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.48648
PSA	71.85
MR	103.933
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.38768
PM7_Total_Energy_ev	-4446.09276
PM7_Electronic_Energy_ev	-34210.38253
PM7_Dipole_Debye	4.95066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	405.36
PM7_COSMO_Volue_cubic_ang	449.35
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	3.198191795504742
OPENEYE_Name	[(~{S})-cyano-(6-methoxy-2-naphthyl)methyl] 2-[(2~{R},3~{R})-3-phenyloxiran-2-yl]acetate
SMILES	C(#N)C(c1ccc2cc(ccc2c1)OC)OC(=O)CC3C(O3)c4ccccc4
Canonical_SMILES	N#C[C@H](c1ccc2c(c1)ccc(c2)OC)OC(=O)C[C@H]1O[C@@H]1c1ccccc1
InChI	1/C23H19NO4/c1-26-19-10-9-16-11-18(8-7-17(16)12-19)21(14-24)27-22(25)13-20-23(28-20)15-5-3-2-4-6-15/h2-12,20-21,23H,13H2,1H3
InChI_3D	1S/C23H19NO4/c1-26-19-10-9-16-11-18(8-7-17(16)12-19)21(14-24)27-22(25)13-20-23(28-20)15-5-3-2-4-6-15/h2-12,20-21,23H,13H2,1H3/t20-,21-,23-/m1/s1
AuxInfo	1/0/N:21,2,3,4,7,8,5,9,6,10,11,12,22,1,15,13,14,16,17,20,23,18,19,24,25,27,28,26/E:(3,4)(5,6)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;d6;;;s6s11;s5s12d13;d7s8;s9d11;s10d12;;s15;s19;;s18s20;s1s16;t1;d18;s19s20;s17s21;s18s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s21;s21;s21;s22;s22;s23;/rC:4.3355,1.0688,0;-2.8296,1.0276,0;-2.0659,1.6732,0;-2.6581,.0424,0;2.3154,4.069,0;4.6016,5.4242,0;-1.121,1.33,0;-1.7133,-.3008,0;2.6628,3.1254,0;4.2614,6.3697,0;4.2954,3.7155,0;2.6212,5.7752,0;3.9582,4.6587,0;2.9679,4.8342,0;-.9399,.3413,0;3.6528,2.9486,0;3.2711,6.5452,0;2.8799,.6827,0;;1,0,0;1.9464,7.661,0;1.9399,.3413,0;3.9942,2.0087,0;4.6769,.1288,0;3.6455,.0393,0;.5,.8682,0;2.9309,7.4856,0;3.0542,1.6674,0;-3.2996,1.1982,0;-2.1538,2.1654,0;-3.0413,-.2788,0;1.8232,4.1569,0;5.0938,5.3363,0;-.7392,1.6528,0;-1.6275,-.7934,0;2.3417,2.7421,0;4.5837,6.752,0;4.7876,3.6275,0;2.1287,5.8617,0;-.0866,-.4924,0;1.0866,-.4924,0;1.8586,7.1688,0;2.0341,8.1533,0;1.4542,7.7488,0;2.1106,-.1286,0;1.7693,.8113,0;4.4642,2.1794,0;
Duplicates	ChEBI188252_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188252_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188252_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188252_s0.sdf