CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04631 (4943)

Formula C₁₅H₂₁Cl₂NO₅

MW 366.24

InChIKey OVULNOOPECCZRG-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 2.7889

PSA 88.62

MR 90.6982

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.29929

PM7_Total_Energy_ev -4322.86003

PM7_Electronic_Energy_ev -33569.93042

PM7_Dipole_Debye 4.75856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev -0.756

PM7_COSMO_Area_square_ang 329.47

PM7_COSMO_Volue_cubic_ang 413.13

PM7_Electron_Affinity_ev 0.756

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 8.612

PM7_Global_Hardness_ev 4.306

PM7_Global_Softness_ev 0.2322340919647004

PM7_Chemical_Potential_ev -5.062

PM7_Electronigativity_ev 5.062

PM7_Back_Donation_Energy_ev -1.0765

PM7_Electrophilicity_ev 2.9753650719925684

OPENEYE_Name 3-[(2~{S},4~{S},5~{R})-5,6-dichloro-2,4-dimethyl-hexanoyl]-4-hydroxy-5,6-dimethoxy-1~{H}-pyridin-2-one

SMILES c1(c(c(c([nH]c1=O)OC)OC)O)C(=O)C(C)CC(C)C(CCl)Cl

Canonical_SMILES C[C@H](C(=O)c1c(O)c(OC)c([nH]c1=O)OC)C[C@@H]([C@H](CCl)Cl)C

InChI 1/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/f/h18,20H

InChI_3D 1S/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/t7-,8-,9-/m0/s1

AuxInfo 1/1/N:8,7,9,10,11,12,14,13,15,1,6,2,3,5,4,22,23,16,18,19,17,20,21/F:m/rA:44cCCCCCCCCCCCCCCCNOOOOOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s1;;;;;;;s6s7s11;s8s11;s12s14;s4s5;d5;d6;s2;s3s9;s4s10;s12;s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-2.3818,-.3797,0;-2.7498,.9858,0;-3.3793,-2.1132,0;1.7313,-1.0038,0;1.7379,3.0001,0;-3.7473,-.7477,0;-5.2435,-3.348,0;-3.2485,.119,0;-4.246,-1.6145,0;-4.7448,-2.4812,0;0,2.0104,0;-1.735,2.0001,0;-2.3803,-1.3797,0;0,-1,0;1.7328,-.0038,0;1.735,2.0001,0;-5.7422,-4.2147,0;-3.878,-2.9799,0;-2.3164,.7364,0;-3.1832,1.2352,0;-2.5004,1.4192,0;-3.6286,-2.5466,0;-3.1299,-1.6798,0;-2.9459,-2.3626,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;1.2379,3.0016,0;2.2379,2.9987,0;1.7394,3.5001,0;-4.1806,-.4983,0;-3.3139,-.9971,0;-4.8101,-3.5973,0;-5.6769,-3.0986,0;-3.6819,.3684,0;-4.6794,-1.3651,0;-5.1781,-2.2318,0;0,2.5104,0;-.433,-1.25,0;

Duplicates DB04631

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04631.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04631.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04631.sdf

Formula	C₁₅H₂₁Cl₂NO₅
MW	366.24
InChIKey	OVULNOOPECCZRG-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	2.7889
PSA	88.62
MR	90.6982
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.29929
PM7_Total_Energy_ev	-4322.86003
PM7_Electronic_Energy_ev	-33569.93042
PM7_Dipole_Debye	4.75856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	-0.756
PM7_COSMO_Area_square_ang	329.47
PM7_COSMO_Volue_cubic_ang	413.13
PM7_Electron_Affinity_ev	0.756
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	8.612
PM7_Global_Hardness_ev	4.306
PM7_Global_Softness_ev	0.2322340919647004
PM7_Chemical_Potential_ev	-5.062
PM7_Electronigativity_ev	5.062
PM7_Back_Donation_Energy_ev	-1.0765
PM7_Electrophilicity_ev	2.9753650719925684
OPENEYE_Name	3-[(2~{S},4~{S},5~{R})-5,6-dichloro-2,4-dimethyl-hexanoyl]-4-hydroxy-5,6-dimethoxy-1~{H}-pyridin-2-one
SMILES	c1(c(c(c([nH]c1=O)OC)OC)O)C(=O)C(C)CC(C)C(CCl)Cl
Canonical_SMILES	C[C@H](C(=O)c1c(O)c(OC)c([nH]c1=O)OC)C[C@@H]([C@H](CCl)Cl)C
InChI	1/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/f/h18,20H
InChI_3D	1S/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/t7-,8-,9-/m0/s1
AuxInfo	1/1/N:8,7,9,10,11,12,14,13,15,1,6,2,3,5,4,22,23,16,18,19,17,20,21/F:m/rA:44cCCCCCCCCCCCCCCCNOOOOOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s1;;;;;;;s6s7s11;s8s11;s12s14;s4s5;d5;d6;s2;s3s9;s4s10;s12;s15;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-2.3818,-.3797,0;-2.7498,.9858,0;-3.3793,-2.1132,0;1.7313,-1.0038,0;1.7379,3.0001,0;-3.7473,-.7477,0;-5.2435,-3.348,0;-3.2485,.119,0;-4.246,-1.6145,0;-4.7448,-2.4812,0;0,2.0104,0;-1.735,2.0001,0;-2.3803,-1.3797,0;0,-1,0;1.7328,-.0038,0;1.735,2.0001,0;-5.7422,-4.2147,0;-3.878,-2.9799,0;-2.3164,.7364,0;-3.1832,1.2352,0;-2.5004,1.4192,0;-3.6286,-2.5466,0;-3.1299,-1.6798,0;-2.9459,-2.3626,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;1.2379,3.0016,0;2.2379,2.9987,0;1.7394,3.5001,0;-4.1806,-.4983,0;-3.3139,-.9971,0;-4.8101,-3.5973,0;-5.6769,-3.0986,0;-3.6819,.3684,0;-4.6794,-1.3651,0;-5.1781,-2.2318,0;0,2.5104,0;-.433,-1.25,0;
Duplicates	DB04631
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04631.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04631.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04631.sdf