CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04930_s0 (5275)

Formula C₂₁H₂₀Cl₂O₃

MW 391.29

InChIKey RLLPVAHGXHCWKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.11

logP 6.1133

PSA 35.53

MR 104.409

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.00837

PM7_Total_Energy_ev -4267.42638

PM7_Electronic_Energy_ev -33667.36924

PM7_Dipole_Debye 2.68039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 378.59

PM7_COSMO_Volue_cubic_ang 472.11

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 9.013

PM7_Global_Hardness_ev 4.5065

PM7_Global_Softness_ev 0.22190169754798625

PM7_Chemical_Potential_ev -4.8225

PM7_Electronigativity_ev 4.8225

PM7_Back_Donation_Energy_ev -1.126625

PM7_Electrophilicity_ev 2.580329107955176

OPENEYE_Name (3-phenoxyphenyl)methyl (1~{S},3~{R})-3-(2,2-dichlorovinyl)-2,2-dimethyl-cyclopropanecarboxylate

SMILES c1ccc(cc1)Oc2cccc(c2)COC(=O)C3C(C3(C)C)C=C(Cl)Cl

Canonical_SMILES ClC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl

InChI 1/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3

InChI_3D 1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m0/s1

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,7,8,9,13,21,10,11,12,16,14,17,15,18,25,26,22,24,23/E:(1,2)(4,5)(8,9)(22,23)/rA:46cCCCCCCCCCCCCCCCCCCCCCOOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;d13;;s13;s15s16;s16s17;s18;s18;s10;d15;s11s12;s15s21;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.61,4.2656,0;0,2.0104,0;-.866,4.2604,0;-4.5358,.6282,0;-3.8936,-.1384,0;-4.3449,2.2681,0;-5.5208,.4552,0;-5.8617,1.3953,0;-6.5074,.6292,0;-7.1071,-1.0148,0;-7.3727,1.1305,0;-3.4767,3.7668,0;-3.4796,1.7668,0;0,3.7604,0;-4.3435,3.2681,0;-2.9087,.0346,0;-4.2363,-1.0778,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-4.3645,1.0979,0;-5.5209,-.0448,0;-6.1824,1.7789,0;-7.5769,-.8435,0;-6.6374,-1.1862,0;-7.2785,-1.4845,0;-7.6233,.6978,0;-7.1221,1.5631,0;-7.8054,1.3811,0;-3.2274,3.3335,0;-3.7261,4.2002,0;

Duplicates DB04930_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04930_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04930_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04930_s0.sdf

Formula	C₂₁H₂₀Cl₂O₃
MW	391.29
InChIKey	RLLPVAHGXHCWKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.11
logP	6.1133
PSA	35.53
MR	104.409
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.00837
PM7_Total_Energy_ev	-4267.42638
PM7_Electronic_Energy_ev	-33667.36924
PM7_Dipole_Debye	2.68039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	378.59
PM7_COSMO_Volue_cubic_ang	472.11
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	9.013
PM7_Global_Hardness_ev	4.5065
PM7_Global_Softness_ev	0.22190169754798625
PM7_Chemical_Potential_ev	-4.8225
PM7_Electronigativity_ev	4.8225
PM7_Back_Donation_Energy_ev	-1.126625
PM7_Electrophilicity_ev	2.580329107955176
OPENEYE_Name	(3-phenoxyphenyl)methyl (1~{S},3~{R})-3-(2,2-dichlorovinyl)-2,2-dimethyl-cyclopropanecarboxylate
SMILES	c1ccc(cc1)Oc2cccc(c2)COC(=O)C3C(C3(C)C)C=C(Cl)Cl
Canonical_SMILES	ClC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl
InChI	1/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3
InChI_3D	1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m0/s1
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,7,8,9,13,21,10,11,12,16,14,17,15,18,25,26,22,24,23/E:(1,2)(4,5)(8,9)(22,23)/rA:46cCCCCCCCCCCCCCCCCCCCCCOOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;d13;;s13;s15s16;s16s17;s18;s18;s10;d15;s11s12;s15s21;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.61,4.2656,0;0,2.0104,0;-.866,4.2604,0;-4.5358,.6282,0;-3.8936,-.1384,0;-4.3449,2.2681,0;-5.5208,.4552,0;-5.8617,1.3953,0;-6.5074,.6292,0;-7.1071,-1.0148,0;-7.3727,1.1305,0;-3.4767,3.7668,0;-3.4796,1.7668,0;0,3.7604,0;-4.3435,3.2681,0;-2.9087,.0346,0;-4.2363,-1.0778,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-4.3645,1.0979,0;-5.5209,-.0448,0;-6.1824,1.7789,0;-7.5769,-.8435,0;-6.6374,-1.1862,0;-7.2785,-1.4845,0;-7.6233,.6978,0;-7.1221,1.5631,0;-7.8054,1.3811,0;-3.2274,3.3335,0;-3.7261,4.2002,0;
Duplicates	DB04930_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04930_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04930_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04930_s0.sdf