CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13717_s0 (11494)

Formula C₂₃H₂₆O₃

MW 350.46

InChIKey SBNFWQZLDJGRLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

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 5.09

logP 5.7605

PSA 35.53

MR 104.431

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.72482

PM7_Total_Energy_ev -4060.80757

PM7_Electronic_Energy_ev -33768.36596

PM7_Dipole_Debye 2.9966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -0.192

PM7_COSMO_Area_square_ang 378.45

PM7_COSMO_Volue_cubic_ang 469.66

PM7_Electron_Affinity_ev 0.192

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 9.032

PM7_Global_Hardness_ev 4.516

PM7_Global_Softness_ev 0.22143489813994685

PM7_Chemical_Potential_ev -4.708

PM7_Electronigativity_ev 4.708

PM7_Back_Donation_Energy_ev -1.129

PM7_Electrophilicity_ev 2.4540814880425157

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

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

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

InChI 1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3

InChI_3D 1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3/t20-,21+/m0/s1

AuxInfo 1/0/N:19,20,21,22,1,2,3,4,5,6,7,8,13,9,23,14,10,11,12,16,17,15,18,24,26,25/E:(1,2)(3,4)(6,7)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;d13;;s13;s15s16;s16s17;s14;s14;s18;s18;s10;d15;s11s12;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;-.872,5.2655,0;-1.7425,5.7681,0;0,2.0104,0;-.866,4.2604,0;-.3595,11.4591,0;-.3599,12.4591,0;-.8801,8.2694,0;-1.2253,10.9588,0;-.8826,10.0194,0;-1.8696,10.1916,0;.506,12.9595,0;-1.2261,12.9588,0;-3.3855,11.066,0;-2.2106,9.2515,0;-1.7439,6.7681,0;-.0133,7.7706,0;0,3.7604,0;-1.7454,7.7681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;-.4397,5.5168,0;.0736,11.2093,0;-1.5467,11.3418,0;-.3903,10.1067,0;.7561,12.5265,0;.2558,13.3924,0;.9389,13.2096,0;-.9762,13.3919,0;-1.4759,12.5257,0;-1.6592,13.2087,0;-3.1356,11.4991,0;-3.6353,10.6329,0;-3.8186,11.3159,0;-2.6806,9.422,0;-1.7406,9.081,0;-2.3811,8.7815,0;-1.2439,6.7689,0;-2.2439,6.7674,0;

Duplicates DB13717_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13717_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13717_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13717_s0.sdf

Formula	C₂₃H₂₆O₃
MW	350.46
InChIKey	SBNFWQZLDJGRLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
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	5.09
logP	5.7605
PSA	35.53
MR	104.431
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.72482
PM7_Total_Energy_ev	-4060.80757
PM7_Electronic_Energy_ev	-33768.36596
PM7_Dipole_Debye	2.9966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-0.192
PM7_COSMO_Area_square_ang	378.45
PM7_COSMO_Volue_cubic_ang	469.66
PM7_Electron_Affinity_ev	0.192
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	9.032
PM7_Global_Hardness_ev	4.516
PM7_Global_Softness_ev	0.22143489813994685
PM7_Chemical_Potential_ev	-4.708
PM7_Electronigativity_ev	4.708
PM7_Back_Donation_Energy_ev	-1.129
PM7_Electrophilicity_ev	2.4540814880425157
OPENEYE_Name	(3-phenoxyphenyl)methyl (1~{S},3~{S})-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate
SMILES	c1ccc(cc1)Oc2cccc(c2)COC(=O)C3C(C3(C)C)C=C(C)C
Canonical_SMILES	CC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C
InChI	1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3
InChI_3D	1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3/t20-,21+/m0/s1
AuxInfo	1/0/N:19,20,21,22,1,2,3,4,5,6,7,8,13,9,23,14,10,11,12,16,17,15,18,24,26,25/E:(1,2)(3,4)(6,7)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;d13;;s13;s15s16;s16s17;s14;s14;s18;s18;s10;d15;s11s12;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,3.763,0;-.872,5.2655,0;-1.7425,5.7681,0;0,2.0104,0;-.866,4.2604,0;-.3595,11.4591,0;-.3599,12.4591,0;-.8801,8.2694,0;-1.2253,10.9588,0;-.8826,10.0194,0;-1.8696,10.1916,0;.506,12.9595,0;-1.2261,12.9588,0;-3.3855,11.066,0;-2.2106,9.2515,0;-1.7439,6.7681,0;-.0133,7.7706,0;0,3.7604,0;-1.7454,7.7681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.263,0;-.4397,5.5168,0;.0736,11.2093,0;-1.5467,11.3418,0;-.3903,10.1067,0;.7561,12.5265,0;.2558,13.3924,0;.9389,13.2096,0;-.9762,13.3919,0;-1.4759,12.5257,0;-1.6592,13.2087,0;-3.1356,11.4991,0;-3.6353,10.6329,0;-3.8186,11.3159,0;-2.6806,9.422,0;-1.7406,9.081,0;-2.3811,8.7815,0;-1.2439,6.7689,0;-2.2439,6.7674,0;
Duplicates	DB13717_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13717_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13717_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13717_s0.sdf