CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183337_p0 (98152)

Formula C₁₉H₂₁Cl₂N₃O

MW 378.3

InChIKey CWSDZVKPMONNSH-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 4.682

PSA 35.58

MR 111.194

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.16572

PM7_Total_Energy_ev -4004.62315

PM7_Electronic_Energy_ev -30869.79457

PM7_Dipole_Debye 5.31166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 388.47

PM7_COSMO_Volue_cubic_ang 439.38

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 2.773835290337656

OPENEYE_Name (4~{R})-4-benzyl-~{N}-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide

SMILES c1ccc(cc1)CN2CCCN(CC2)C(=O)Nc3cc(cc(c3)Cl)Cl

Canonical_SMILES Clc1cc(cc(c1)Cl)NC(=O)N1CCCN(CC1)Cc1ccccc1

InChI 1/C19H21Cl2N3O/c20-16-11-17(21)13-18(12-16)22-19(25)24-8-4-7-23(9-10-24)14-15-5-2-1-3-6-15/h1-3,5-6,11-13H,4,7-10,14H2,(H,22,25)/f/h22H

InChI_3D 1S/C19H21Cl2N3O/c20-16-11-17(21)13-18(12-16)22-19(25)24-8-4-7-23(9-10-24)14-15-5-2-1-3-6-15/h1-3,5-6,11-13H,4,7-10,14H2,(H,22,25)

AuxInfo 1/1/N:1,2,3,14,4,5,16,15,18,17,8,6,7,19,9,11,12,10,13,24,25,22,21,20,23/E:(2,3)(5,6)(12,13)(16,17)(20,21)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s14;s14;;s17;s9;s13s15s17;s16s18s19;s10s13;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:1.1004,5.4265,0;1.9701,4.9328,0;.2351,4.9251,0;1.9745,3.9276,0;.2396,3.92,0;2.9411,-3.4834,0;4.5036,-2.7289,0;4.3759,-4.4592,0;1.1093,3.4161,0;3.5011,-2.6549,0;3.3734,-4.3852,0;4.9461,-3.6315,0;2.0676,-1.6829,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;1.1137,2.4161,0;1.6314,-.783,0;1.1181,1.4161,0;3.065,-1.7551,0;1.5064,-2.5105,0;2.8098,-5.2112,0;5.9433,-3.7051,0;1.0982,5.9265,0;2.4017,5.1853,0;-.1986,5.1739,0;2.4094,3.6808,0;-.1931,3.6693,0;2.4425,-3.4466,0;4.7836,-2.3147,0;4.592,-4.9101,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;1.6137,2.4183,0;.6137,2.4139,0;3.3456,-1.3412,0;

Duplicates ChEBI183337_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183337_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183337_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183337_p0.sdf

Formula	C₁₉H₂₁Cl₂N₃O
MW	378.3
InChIKey	CWSDZVKPMONNSH-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	4.682
PSA	35.58
MR	111.194
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.16572
PM7_Total_Energy_ev	-4004.62315
PM7_Electronic_Energy_ev	-30869.79457
PM7_Dipole_Debye	5.31166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	388.47
PM7_COSMO_Volue_cubic_ang	439.38
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	2.773835290337656
OPENEYE_Name	(4~{R})-4-benzyl-~{N}-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide
SMILES	c1ccc(cc1)CN2CCCN(CC2)C(=O)Nc3cc(cc(c3)Cl)Cl
Canonical_SMILES	Clc1cc(cc(c1)Cl)NC(=O)N1CCCN(CC1)Cc1ccccc1
InChI	1/C19H21Cl2N3O/c20-16-11-17(21)13-18(12-16)22-19(25)24-8-4-7-23(9-10-24)14-15-5-2-1-3-6-15/h1-3,5-6,11-13H,4,7-10,14H2,(H,22,25)/f/h22H
InChI_3D	1S/C19H21Cl2N3O/c20-16-11-17(21)13-18(12-16)22-19(25)24-8-4-7-23(9-10-24)14-15-5-2-1-3-6-15/h1-3,5-6,11-13H,4,7-10,14H2,(H,22,25)
AuxInfo	1/1/N:1,2,3,14,4,5,16,15,18,17,8,6,7,19,9,11,12,10,13,24,25,22,21,20,23/E:(2,3)(5,6)(12,13)(16,17)(20,21)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s14;s14;;s17;s9;s13s15s17;s16s18s19;s10s13;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:1.1004,5.4265,0;1.9701,4.9328,0;.2351,4.9251,0;1.9745,3.9276,0;.2396,3.92,0;2.9411,-3.4834,0;4.5036,-2.7289,0;4.3759,-4.4592,0;1.1093,3.4161,0;3.5011,-2.6549,0;3.3734,-4.3852,0;4.9461,-3.6315,0;2.0676,-1.6829,0;;.6314,-.7843,0;.2149,.9798,0;2.2562,.0066,0;2.0276,.9866,0;1.1137,2.4161,0;1.6314,-.783,0;1.1181,1.4161,0;3.065,-1.7551,0;1.5064,-2.5105,0;2.8098,-5.2112,0;5.9433,-3.7051,0;1.0982,5.9265,0;2.4017,5.1853,0;-.1986,5.1739,0;2.4094,3.6808,0;-.1931,3.6693,0;2.4425,-3.4466,0;4.7836,-2.3147,0;4.592,-4.9101,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;1.6137,2.4183,0;.6137,2.4139,0;3.3456,-1.3412,0;
Duplicates	ChEBI183337_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183337_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183337_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183337_p0.sdf