CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13558_p0 (11316)

Formula C₂₁H₂₄ClNO₅

MW 405.88

InChIKey KVCJCEKJKGLBOK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.2371

PSA 57.23

MR 110.62

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.97581

PM7_Total_Energy_ev -4830.79327

PM7_Electronic_Energy_ev -38458.98501

PM7_Dipole_Debye 4.86761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 417.26

PM7_COSMO_Volue_cubic_ang 473.88

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 3.2187608601216335

OPENEYE_Name (4-chlorophenyl)-[3,5-dimethoxy-4-(2-morpholinoethoxy)phenyl]methanone

SMILES c1cc(ccc1C(=O)c2cc(c(c(c2)OC)OCCN3CCOCC3)OC)Cl

Canonical_SMILES COc1cc(cc(c1OCCN1CCOCC1)OC)C(=O)c1ccc(cc1)Cl

InChI 1/C21H24ClNO5/c1-25-18-13-16(20(24)15-3-5-17(22)6-4-15)14-19(26-2)21(18)28-12-9-23-7-10-27-11-8-23/h3-6,13-14H,7-12H2,1-2H3

InChI_3D 1S/C21H24ClNO5/c1-25-18-13-16(20(24)15-3-5-17(22)6-4-15)14-19(26-2)21(18)28-12-9-23-7-10-27-11-8-23/h3-6,13-14H,7-12H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,4,14,15,20,16,17,21,5,6,7,8,12,9,10,13,11,28,22,23,25,26,24,27/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)(25,26)/rA:52nCCCCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;s7s8;;;s14;s15;;;;s20;s14s15s20;d13;s16s17;s9s18;s10s19;s11s21;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:-4.9857,-5.1302,0;-4.1182,-3.6277,0;-5.8563,-4.6276,0;-4.9888,-3.1251,0;-1.7425,-4.0027,0;-.875,-5.5052,0;-4.1212,-4.6277,0;-1.7396,-5.0027,0;-.872,-3.5001,0;-.0045,-5.0026,0;.0015,-3.9975,0;-5.8622,-3.6225,0;-2.6056,-5.5027,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.7424,-2.0026,0;1.7276,-5.0077,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;-2.6056,-6.5027,0;.8675,1.5129,0;-.8749,-2.5001,0;.8601,-5.5052,0;.8675,-3.4975,0;-6.7282,-3.1225,0;-4.985,-5.6302,0;-3.6849,-3.3783,0;-6.2885,-4.8789,0;-4.9873,-2.6251,0;-2.1759,-3.7533,0;-.8757,-6.0052,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.9911,-2.4364,0;-1.4937,-1.5689,0;-2.1762,-1.7539,0;1.9763,-5.4415,0;1.4789,-4.574,0;2.1613,-4.759,0;.3675,-1.4975,0;1.3675,-1.4975,0;.3675,-2.4975,0;1.3675,-2.4975,0;

Duplicates DB13558_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13558_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13558_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13558_p0.sdf

Formula	C₂₁H₂₄ClNO₅
MW	405.88
InChIKey	KVCJCEKJKGLBOK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.2371
PSA	57.23
MR	110.62
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.97581
PM7_Total_Energy_ev	-4830.79327
PM7_Electronic_Energy_ev	-38458.98501
PM7_Dipole_Debye	4.86761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	417.26
PM7_COSMO_Volue_cubic_ang	473.88
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	3.2187608601216335
OPENEYE_Name	(4-chlorophenyl)-[3,5-dimethoxy-4-(2-morpholinoethoxy)phenyl]methanone
SMILES	c1cc(ccc1C(=O)c2cc(c(c(c2)OC)OCCN3CCOCC3)OC)Cl
Canonical_SMILES	COc1cc(cc(c1OCCN1CCOCC1)OC)C(=O)c1ccc(cc1)Cl
InChI	1/C21H24ClNO5/c1-25-18-13-16(20(24)15-3-5-17(22)6-4-15)14-19(26-2)21(18)28-12-9-23-7-10-27-11-8-23/h3-6,13-14H,7-12H2,1-2H3
InChI_3D	1S/C21H24ClNO5/c1-25-18-13-16(20(24)15-3-5-17(22)6-4-15)14-19(26-2)21(18)28-12-9-23-7-10-27-11-8-23/h3-6,13-14H,7-12H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,4,14,15,20,16,17,21,5,6,7,8,12,9,10,13,11,28,22,23,25,26,24,27/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)(25,26)/rA:52nCCCCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;s7s8;;;s14;s15;;;;s20;s14s15s20;d13;s16s17;s9s18;s10s19;s11s21;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:-4.9857,-5.1302,0;-4.1182,-3.6277,0;-5.8563,-4.6276,0;-4.9888,-3.1251,0;-1.7425,-4.0027,0;-.875,-5.5052,0;-4.1212,-4.6277,0;-1.7396,-5.0027,0;-.872,-3.5001,0;-.0045,-5.0026,0;.0015,-3.9975,0;-5.8622,-3.6225,0;-2.6056,-5.5027,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.7424,-2.0026,0;1.7276,-5.0077,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;-2.6056,-6.5027,0;.8675,1.5129,0;-.8749,-2.5001,0;.8601,-5.5052,0;.8675,-3.4975,0;-6.7282,-3.1225,0;-4.985,-5.6302,0;-3.6849,-3.3783,0;-6.2885,-4.8789,0;-4.9873,-2.6251,0;-2.1759,-3.7533,0;-.8757,-6.0052,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-1.9911,-2.4364,0;-1.4937,-1.5689,0;-2.1762,-1.7539,0;1.9763,-5.4415,0;1.4789,-4.574,0;2.1613,-4.759,0;.3675,-1.4975,0;1.3675,-1.4975,0;.3675,-2.4975,0;1.3675,-2.4975,0;
Duplicates	DB13558_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13558_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13558_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13558_p0.sdf