CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01791 (2020)

Formula C₁₈H₁₈Cl₂N₂O₃

MW 381.26

InChIKey RRRUXBQSQLKHEL-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 5.0437

PSA 60.45

MR 98.5692

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.76437

PM7_Total_Energy_ev -4245.22867

PM7_Electronic_Energy_ev -32110.09287

PM7_Dipole_Debye 5.94252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 370.19

PM7_COSMO_Volue_cubic_ang 431.3

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 3.177735573971762

OPENEYE_Name 3-(cyclopentoxy)-~{N}-(3,5-dichloro-4-pyridyl)-4-methoxy-benzamide

SMILES c1cc(c(cc1C(=O)Nc2c(cncc2Cl)Cl)OC3CCCC3)OC

Canonical_SMILES COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(Cl)cncc1Cl

InChI 1/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)/f/h22H

InChI_3D 1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)

AuxInfo 1/1/N:18,13,14,15,16,1,2,3,4,5,6,17,10,11,8,9,7,12,24,25,19,20,21,23,22/E:(2,3)(4,5)(9,10)(13,14)(19,20)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s7;s5d7;s6;;s13;s13;s14;s15s16;;s4d5;s7s12;d12;s9s17;s8s18;s10;s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s20;/rC:.0007,-3.0013,0;-.0037,-4.0013,0;1.7358,-3.0039,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-2.5,0;;.8661,-4.5052,0;1.7403,-4.009,0;-.8675,.4975,0;.8675,.4975,0;.866,-1.5,0;4.003,-7.0708,0;3.2587,-7.7412,0;3.5975,-6.1551,0;2.3897,-7.2375,0;2.6031,-6.2603,0;-.0065,-6.0013,0;0,2.0104,0;0,-1,0;1.7321,-1,0;2.6056,-4.5103,0;.8617,-5.5051,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.4319,-2.7506,0;-.4374,-4.25,0;2.1685,-2.7532,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2966,-7.4755,0;4.4363,-6.8214,0;2.9644,-8.1454,0;3.6302,-8.0759,0;4.0733,-6.0012,0;3.4937,-5.666,0;1.9148,-7.081,0;2.185,-7.6936,0;2.106,-6.2063,0;-.2546,-5.5672,0;.2416,-6.4354,0;-.4406,-6.2494,0;-.433,-1.25,0;

Duplicates DB01791

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01791.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01791.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01791.sdf

Formula	C₁₈H₁₈Cl₂N₂O₃
MW	381.26
InChIKey	RRRUXBQSQLKHEL-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	5.0437
PSA	60.45
MR	98.5692
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.76437
PM7_Total_Energy_ev	-4245.22867
PM7_Electronic_Energy_ev	-32110.09287
PM7_Dipole_Debye	5.94252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	370.19
PM7_COSMO_Volue_cubic_ang	431.3
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	3.177735573971762
OPENEYE_Name	3-(cyclopentoxy)-~{N}-(3,5-dichloro-4-pyridyl)-4-methoxy-benzamide
SMILES	c1cc(c(cc1C(=O)Nc2c(cncc2Cl)Cl)OC3CCCC3)OC
Canonical_SMILES	COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(Cl)cncc1Cl
InChI	1/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)/f/h22H
InChI_3D	1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)
AuxInfo	1/1/N:18,13,14,15,16,1,2,3,4,5,6,17,10,11,8,9,7,12,24,25,19,20,21,23,22/E:(2,3)(4,5)(9,10)(13,14)(19,20)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s7;s5d7;s6;;s13;s13;s14;s15s16;;s4d5;s7s12;d12;s9s17;s8s18;s10;s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s20;/rC:.0007,-3.0013,0;-.0037,-4.0013,0;1.7358,-3.0039,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-2.5,0;;.8661,-4.5052,0;1.7403,-4.009,0;-.8675,.4975,0;.8675,.4975,0;.866,-1.5,0;4.003,-7.0708,0;3.2587,-7.7412,0;3.5975,-6.1551,0;2.3897,-7.2375,0;2.6031,-6.2603,0;-.0065,-6.0013,0;0,2.0104,0;0,-1,0;1.7321,-1,0;2.6056,-4.5103,0;.8617,-5.5051,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.4319,-2.7506,0;-.4374,-4.25,0;2.1685,-2.7532,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2966,-7.4755,0;4.4363,-6.8214,0;2.9644,-8.1454,0;3.6302,-8.0759,0;4.0733,-6.0012,0;3.4937,-5.666,0;1.9148,-7.081,0;2.185,-7.6936,0;2.106,-6.2063,0;-.2546,-5.5672,0;.2416,-6.4354,0;-.4406,-6.2494,0;-.433,-1.25,0;
Duplicates	DB01791
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01791.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01791.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01791.sdf