CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5014_s0 (2115)

Formula C₂₅H₂₂ClNO₃

MW 419.91

InChIKey NYPJDWWKZLNGGM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.49

logP 6.67998

PSA 59.32

MR 117.297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.67284

PM7_Total_Energy_ev -4705.4316

PM7_Electronic_Energy_ev -41017.27723

PM7_Dipole_Debye 2.96659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 407.36

PM7_COSMO_Volue_cubic_ang 524.66

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.677

PM7_Global_Hardness_ev 4.3385

PM7_Global_Softness_ev 0.23049441051054512

PM7_Chemical_Potential_ev -4.9135

PM7_Electronigativity_ev 4.9135

PM7_Back_Donation_Energy_ev -1.084625

PM7_Electrophilicity_ev 2.7823536072375243

OPENEYE_Name [(~{R})-cyano-(3-phenoxyphenyl)methyl] (2~{S})-2-(4-chlorophenyl)-3-methyl-butanoate

SMILES C(#N)C(c1cccc(c1)Oc2ccccc2)OC(=O)C(c3ccc(cc3)Cl)C(C)C

Canonical_SMILES N#C[C@@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C

InChI 1/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3

InChI_3D 1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24-/m0/s1

AuxInfo 1/0/N:21,22,2,3,4,5,6,9,10,11,7,8,12,13,14,1,25,15,16,19,17,18,23,24,20,30,26,27,28,29/E:(1,2)(4,5)(8,9)(11,12)(13,14)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;s3;d4;s5;d7;s8;;s7d8;s6d14;d9s10;d11s14;s12d13;;;;s1s16;s15s20;s21s22s24;t1;d20;s17s18;s20s23;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:-1.7454,7.7681,0;;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-2.6071,5.2656,0;-5.116,9.8768,0;-3.381,9.8793,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;-5.1174,10.882,0;-3.3824,10.8845,0;-.872,5.2655,0;-4.2477,9.3805,0;-1.7425,5.7681,0;0,2.0104,0;-.866,4.2604,0;-4.2506,11.3909,0;-3.2452,7.632,0;-5.2437,6.6291,0;-6.2452,7.6276,0;-1.7439,6.7681,0;-4.2452,7.6305,0;-5.2452,7.6291,0;-1.7468,8.7681,0;-2.7464,8.4987,0;0,3.7604,0;-2.7439,6.7667,0;-4.2521,12.3909,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-3.0401,5.5156,0;-5.5482,9.6255,0;-2.9479,9.6293,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;-5.5515,11.1301,0;-2.949,11.1338,0;-.4397,5.5168,0;-4.7437,6.6298,0;-5.7437,6.6283,0;-5.243,6.1291,0;-6.2445,7.1276,0;-6.2459,8.1276,0;-6.7452,7.6269,0;-1.2439,6.7689,0;-4.2445,7.1305,0;-5.2459,8.1291,0;

Duplicates ChEBI5014_s0;ChEBI39346

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5014_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5014_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5014_s0.sdf

Formula	C₂₅H₂₂ClNO₃
MW	419.91
InChIKey	NYPJDWWKZLNGGM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.49
logP	6.67998
PSA	59.32
MR	117.297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.67284
PM7_Total_Energy_ev	-4705.4316
PM7_Electronic_Energy_ev	-41017.27723
PM7_Dipole_Debye	2.96659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	407.36
PM7_COSMO_Volue_cubic_ang	524.66
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.677
PM7_Global_Hardness_ev	4.3385
PM7_Global_Softness_ev	0.23049441051054512
PM7_Chemical_Potential_ev	-4.9135
PM7_Electronigativity_ev	4.9135
PM7_Back_Donation_Energy_ev	-1.084625
PM7_Electrophilicity_ev	2.7823536072375243
OPENEYE_Name	[(~{R})-cyano-(3-phenoxyphenyl)methyl] (2~{S})-2-(4-chlorophenyl)-3-methyl-butanoate
SMILES	C(#N)C(c1cccc(c1)Oc2ccccc2)OC(=O)C(c3ccc(cc3)Cl)C(C)C
Canonical_SMILES	N#C[C@@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C
InChI	1/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3
InChI_3D	1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24-/m0/s1
AuxInfo	1/0/N:21,22,2,3,4,5,6,9,10,11,7,8,12,13,14,1,25,15,16,19,17,18,23,24,20,30,26,27,28,29/E:(1,2)(4,5)(8,9)(11,12)(13,14)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;;;s3;d4;s5;d7;s8;;s7d8;s6d14;d9s10;d11s14;s12d13;;;;s1s16;s15s20;s21s22s24;t1;d20;s17s18;s20s23;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:-1.7454,7.7681,0;;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-2.6071,5.2656,0;-5.116,9.8768,0;-3.381,9.8793,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;-5.1174,10.882,0;-3.3824,10.8845,0;-.872,5.2655,0;-4.2477,9.3805,0;-1.7425,5.7681,0;0,2.0104,0;-.866,4.2604,0;-4.2506,11.3909,0;-3.2452,7.632,0;-5.2437,6.6291,0;-6.2452,7.6276,0;-1.7439,6.7681,0;-4.2452,7.6305,0;-5.2452,7.6291,0;-1.7468,8.7681,0;-2.7464,8.4987,0;0,3.7604,0;-2.7439,6.7667,0;-4.2521,12.3909,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-3.0401,5.5156,0;-5.5482,9.6255,0;-2.9479,9.6293,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;-5.5515,11.1301,0;-2.949,11.1338,0;-.4397,5.5168,0;-4.7437,6.6298,0;-5.7437,6.6283,0;-5.243,6.1291,0;-6.2445,7.1276,0;-6.2459,8.1276,0;-6.7452,7.6269,0;-1.2439,6.7689,0;-4.2445,7.1305,0;-5.2459,8.1291,0;
Duplicates	ChEBI5014_s0;ChEBI39346
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5014_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5014_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5014_s0.sdf