CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183337_p7 (98153)

Formula C₁₉H₂₂Cl₂N₃O

MW 379.31

InChIKey CWSDZVKPMONNSH-WKJOUQHGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 4.8962

PSA 36.78

MR 112.156

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.26098

PM7_Total_Energy_ev -4011.86487

PM7_Electronic_Energy_ev -31972.06402

PM7_Dipole_Debye 17.15834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.761

PM7_LUMO_Energy_ev -4.029

PM7_COSMO_Area_square_ang 383.63

PM7_COSMO_Volue_cubic_ang 442.64

PM7_Electron_Affinity_ev 4.029

PM7_Ionization_Energy_ev 11.761

PM7_Energy_Gap_ev 7.732

PM7_Global_Hardness_ev 3.866

PM7_Global_Softness_ev 0.2586652871184687

PM7_Chemical_Potential_ev -7.895

PM7_Electronigativity_ev 7.895

PM7_Back_Donation_Energy_ev -0.9665

PM7_Electrophilicity_ev 8.061436239006726

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

SMILES c1ccc(cc1)C[NH+]2CCCN(CC2)C(=O)Nc3cc(cc(c3)Cl)Cl

Canonical_SMILES Clc1cc(cc(c1)Cl)NC(=O)N1CCC[N@@H+](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)/p+1/fC19H22Cl2N3O/h22-23H/q+1

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)/p+1

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:47cCCCCCCCCCCCCCCCCCCCNN+NOClClHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-1.8624,5.128,0;-.8745,5.2832,0;-2.2273,4.1969,0;-.2451,4.4994,0;-1.598,3.4131,0;2.9411,-3.4834,0;4.5036,-2.7289,0;4.3759,-4.4592,0;-.6037,3.5604,0;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;.0224,2.7807,0;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;-2.1754,5.5179,0;-.694,5.7495,0;-2.7216,4.1215,0;.2488,4.577,0;-1.7805,2.9476,0;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;.4123,3.0937,0;-.3674,2.4676,0;3.3456,-1.3412,0;1.4277,1.8087,0;

Duplicates ChEBI183337_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183337_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183337_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183337_p7.sdf

Formula	C₁₉H₂₂Cl₂N₃O
MW	379.31
InChIKey	CWSDZVKPMONNSH-WKJOUQHGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	4.8962
PSA	36.78
MR	112.156
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.26098
PM7_Total_Energy_ev	-4011.86487
PM7_Electronic_Energy_ev	-31972.06402
PM7_Dipole_Debye	17.15834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.761
PM7_LUMO_Energy_ev	-4.029
PM7_COSMO_Area_square_ang	383.63
PM7_COSMO_Volue_cubic_ang	442.64
PM7_Electron_Affinity_ev	4.029
PM7_Ionization_Energy_ev	11.761
PM7_Energy_Gap_ev	7.732
PM7_Global_Hardness_ev	3.866
PM7_Global_Softness_ev	0.2586652871184687
PM7_Chemical_Potential_ev	-7.895
PM7_Electronigativity_ev	7.895
PM7_Back_Donation_Energy_ev	-0.9665
PM7_Electrophilicity_ev	8.061436239006726
OPENEYE_Name	(4~{R})-4-benzyl-~{N}-(3,5-dichlorophenyl)-1,4-diazepan-4-ium-1-carboxamide
SMILES	c1ccc(cc1)C[NH+]2CCCN(CC2)C(=O)Nc3cc(cc(c3)Cl)Cl
Canonical_SMILES	Clc1cc(cc(c1)Cl)NC(=O)N1CCC[N@@H+](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)/p+1/fC19H22Cl2N3O/h22-23H/q+1
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)/p+1
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:47cCCCCCCCCCCCCCCCCCCCNN+NOClClHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-1.8624,5.128,0;-.8745,5.2832,0;-2.2273,4.1969,0;-.2451,4.4994,0;-1.598,3.4131,0;2.9411,-3.4834,0;4.5036,-2.7289,0;4.3759,-4.4592,0;-.6037,3.5604,0;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;.0224,2.7807,0;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;-2.1754,5.5179,0;-.694,5.7495,0;-2.7216,4.1215,0;.2488,4.577,0;-1.7805,2.9476,0;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;.4123,3.0937,0;-.3674,2.4676,0;3.3456,-1.3412,0;1.4277,1.8087,0;
Duplicates	ChEBI183337_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183337_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183337_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183337_p7.sdf