CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39283_s0 (12697)

Formula C₂₄H₁₇Cl₂NO₃

MW 438.31

InChIKey LSFUGNKKPMBOMG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

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 6.15

logP 6.10238

PSA 59.32

MR 114.879

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.07931

PM7_Total_Energy_ev -4780.38989

PM7_Electronic_Energy_ev -41118.11096

PM7_Dipole_Debye 2.89516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.384

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 382.57

PM7_COSMO_Volue_cubic_ang 510.46

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 9.384

PM7_Energy_Gap_ev 8.779

PM7_Global_Hardness_ev 4.3895

PM7_Global_Softness_ev 0.22781637999772184

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -1.097375

PM7_Electrophilicity_ev 2.8414432452443332

OPENEYE_Name [(~{R})-cyano-(3-phenoxyphenyl)methyl] (1~{S})-2,2-dichloro-1-phenyl-cyclopropanecarboxylate

SMILES C(#N)C(c1cccc(c1)Oc2ccccc2)OC(=O)C3(CC3(Cl)Cl)c4ccccc4

Canonical_SMILES N#C[C@@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@]1(CC1(Cl)Cl)c1ccccc1

InChI 1/C24H17Cl2NO3/c25-24(26)16-23(24,18-9-3-1-4-10-18)22(28)30-21(15-27)17-8-7-13-20(14-17)29-19-11-5-2-6-12-19/h1-14,21H,16H2

InChI_3D 1S/C24H17Cl2NO3/c25-24(26)16-23(24,18-9-3-1-4-10-18)22(28)30-21(15-27)17-8-7-13-20(14-17)29-19-11-5-2-6-12-19/h1-14,21H,16H2/t21-,23-/m0/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,11,9,10,12,13,14,15,1,21,17,16,18,19,24,20,22,23,29,30,25,26,27,28/E:(3,4)(5,6)(9,10)(11,12)(25,26)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;d8;s6;d7;s8;;d9s10;s11d15;d12s13;d14s15;;;s16s20s21;s21s22;s1s17;t1;d20;s18s19;s20s24;s23;s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s24;/rC:-2.4854,4.0617,0;;-7.0387,7.0304,0;-.8675,.4975,0;.8675,.4975,0;-6.2752,6.3846,0;-6.8669,8.0156,0;-1.0221,7.3593,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1997,6.3752,0;-5.3303,6.7273,0;-5.9219,8.3584,0;-1.7915,8.0063,0;-2.9081,6.6784,0;0,2.0104,0;-2.1388,6.0314,0;-5.1488,7.716,0;-2.7384,7.6691,0;-.9849,3.9337,0;.3413,4.7003,0;0,3.7604,0;.9867,3.934,0;-2.3121,5.0466,0;-2.6587,3.0768,0;-1.6274,3.1674,0;-3.5037,8.3127,0;-1.3272,4.8733,0;1.8522,4.435,0;1.3291,2.9944,0;0,-.5,0;-7.5088,6.8599,0;-1.3001,.2469,0;1.3001,.2469,0;-6.3633,5.8924,0;-7.25,8.3368,0;-.5518,7.5291,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.817,6.0533,0;-4.9486,6.4044,0;-5.836,8.8509,0;-1.7026,8.4983,0;-3.3777,6.5065,0;-.0919,4.9499,0;.6622,5.0838,0;-2.8045,5.1332,0;

Duplicates ChEBI39283_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39283_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39283_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39283_s0.sdf

Formula	C₂₄H₁₇Cl₂NO₃
MW	438.31
InChIKey	LSFUGNKKPMBOMG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
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	6.15
logP	6.10238
PSA	59.32
MR	114.879
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.07931
PM7_Total_Energy_ev	-4780.38989
PM7_Electronic_Energy_ev	-41118.11096
PM7_Dipole_Debye	2.89516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.384
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	382.57
PM7_COSMO_Volue_cubic_ang	510.46
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	9.384
PM7_Energy_Gap_ev	8.779
PM7_Global_Hardness_ev	4.3895
PM7_Global_Softness_ev	0.22781637999772184
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-1.097375
PM7_Electrophilicity_ev	2.8414432452443332
OPENEYE_Name	[(~{R})-cyano-(3-phenoxyphenyl)methyl] (1~{S})-2,2-dichloro-1-phenyl-cyclopropanecarboxylate
SMILES	C(#N)C(c1cccc(c1)Oc2ccccc2)OC(=O)C3(CC3(Cl)Cl)c4ccccc4
Canonical_SMILES	N#C[C@@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@]1(CC1(Cl)Cl)c1ccccc1
InChI	1/C24H17Cl2NO3/c25-24(26)16-23(24,18-9-3-1-4-10-18)22(28)30-21(15-27)17-8-7-13-20(14-17)29-19-11-5-2-6-12-19/h1-14,21H,16H2
InChI_3D	1S/C24H17Cl2NO3/c25-24(26)16-23(24,18-9-3-1-4-10-18)22(28)30-21(15-27)17-8-7-13-20(14-17)29-19-11-5-2-6-12-19/h1-14,21H,16H2/t21-,23-/m0/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,11,9,10,12,13,14,15,1,21,17,16,18,19,24,20,22,23,29,30,25,26,27,28/E:(3,4)(5,6)(9,10)(11,12)(25,26)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;d8;s6;d7;s8;;d9s10;s11d15;d12s13;d14s15;;;s16s20s21;s21s22;s1s17;t1;d20;s18s19;s20s24;s23;s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s24;/rC:-2.4854,4.0617,0;;-7.0387,7.0304,0;-.8675,.4975,0;.8675,.4975,0;-6.2752,6.3846,0;-6.8669,8.0156,0;-1.0221,7.3593,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1997,6.3752,0;-5.3303,6.7273,0;-5.9219,8.3584,0;-1.7915,8.0063,0;-2.9081,6.6784,0;0,2.0104,0;-2.1388,6.0314,0;-5.1488,7.716,0;-2.7384,7.6691,0;-.9849,3.9337,0;.3413,4.7003,0;0,3.7604,0;.9867,3.934,0;-2.3121,5.0466,0;-2.6587,3.0768,0;-1.6274,3.1674,0;-3.5037,8.3127,0;-1.3272,4.8733,0;1.8522,4.435,0;1.3291,2.9944,0;0,-.5,0;-7.5088,6.8599,0;-1.3001,.2469,0;1.3001,.2469,0;-6.3633,5.8924,0;-7.25,8.3368,0;-.5518,7.5291,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.817,6.0533,0;-4.9486,6.4044,0;-5.836,8.8509,0;-1.7026,8.4983,0;-3.3777,6.5065,0;-.0919,4.9499,0;.6622,5.0838,0;-2.8045,5.1332,0;
Duplicates	ChEBI39283_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39283_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39283_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39283_s0.sdf