CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188813_t0 (103097)

Formula C₁₇H₁₅Cl₂N₃O₃

MW 380.23

InChIKey JYGBRVPWIRJDJI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 4.2815

PSA 73.21

MR 104.872

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.12877

PM7_Total_Energy_ev -4265.31207

PM7_Electronic_Energy_ev -31028.04611

PM7_Dipole_Debye 1.93323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.561

PM7_LUMO_Energy_ev -1.903

PM7_COSMO_Area_square_ang 361.64

PM7_COSMO_Volue_cubic_ang 413.34

PM7_Electron_Affinity_ev 1.903

PM7_Ionization_Energy_ev 8.561

PM7_Energy_Gap_ev 6.658

PM7_Global_Hardness_ev 3.329

PM7_Global_Softness_ev 0.30039050765995795

PM7_Chemical_Potential_ev -5.232

PM7_Electronigativity_ev 5.232

PM7_Back_Donation_Energy_ev -0.83225

PM7_Electrophilicity_ev 4.11141844397717

OPENEYE_Name (2-chloro-5-nitro-phenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone

SMILES c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)c3cc(ccc3Cl)[N+](=O)[O-]

Canonical_SMILES Clc1cccc(c1)N1CCN(CC1)C(=O)c1cc(ccc1Cl)[N](=O)O

InChI 1/C17H15Cl2N3O3/c18-12-2-1-3-13(10-12)20-6-8-21(9-7-20)17(23)15-11-14(22(24)25)4-5-16(15)19/h1-5,10-11H,6-9H2

InChI_3D 1S/C17H16Cl2N3O3/c18-12-2-1-3-13(10-12)20-6-8-21(9-7-20)17(23)15-11-14(22(24)25)4-5-16(15)19/h1-5,10-11H,6-9H2,(H,24,25)

AuxInfo 1/0/N:1,4,2,3,5,14,15,16,17,7,6,11,9,10,8,12,13,24,25,18,19,20,22,21,23/E:(6,7)(8,9)(24,25)/CRV:22.5/rA:40nCCCCCCCCCCCCCCCCCNNN+O-OOClClHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s2d7;s3d6;d4s7;s5d8;s8;;;s14;s15;s9s14s15;s13s16s17;s10;s20;d13;d20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;/rC:1.7371,-2.9989,0;1.7327,-1.9989,0;4.1239,4.3824,0;.8673,-3.5028,0;3.2549,4.8876,0;3.252,2.8824,0;-.0024,-2.0015,0;2.3829,3.3876,0;.8674,-1.4976,0;4.1181,3.3824,0;-.0069,-3.0066,0;2.38,4.3927,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;4.9826,2.8799,0;4.9797,1.8799,0;.0014,3.0126,0;5.8501,3.3773,0;-.8722,-3.5079,0;1.5154,4.8953,0;2.1708,-3.2476,0;2.1654,-1.7482,0;4.558,4.6305,0;.8695,-4.0028,0;3.2578,5.3876,0;3.2512,2.3824,0;-.435,-1.7508,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;

Duplicates ChEBI188813_t0;ChEBI188813_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188813_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188813_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188813_t0.sdf

Formula	C₁₇H₁₅Cl₂N₃O₃
MW	380.23
InChIKey	JYGBRVPWIRJDJI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	4.2815
PSA	73.21
MR	104.872
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.12877
PM7_Total_Energy_ev	-4265.31207
PM7_Electronic_Energy_ev	-31028.04611
PM7_Dipole_Debye	1.93323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.561
PM7_LUMO_Energy_ev	-1.903
PM7_COSMO_Area_square_ang	361.64
PM7_COSMO_Volue_cubic_ang	413.34
PM7_Electron_Affinity_ev	1.903
PM7_Ionization_Energy_ev	8.561
PM7_Energy_Gap_ev	6.658
PM7_Global_Hardness_ev	3.329
PM7_Global_Softness_ev	0.30039050765995795
PM7_Chemical_Potential_ev	-5.232
PM7_Electronigativity_ev	5.232
PM7_Back_Donation_Energy_ev	-0.83225
PM7_Electrophilicity_ev	4.11141844397717
OPENEYE_Name	(2-chloro-5-nitro-phenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILES	c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)c3cc(ccc3Cl)[N+](=O)[O-]
Canonical_SMILES	Clc1cccc(c1)N1CCN(CC1)C(=O)c1cc(ccc1Cl)[N](=O)O
InChI	1/C17H15Cl2N3O3/c18-12-2-1-3-13(10-12)20-6-8-21(9-7-20)17(23)15-11-14(22(24)25)4-5-16(15)19/h1-5,10-11H,6-9H2
InChI_3D	1S/C17H16Cl2N3O3/c18-12-2-1-3-13(10-12)20-6-8-21(9-7-20)17(23)15-11-14(22(24)25)4-5-16(15)19/h1-5,10-11H,6-9H2,(H,24,25)
AuxInfo	1/0/N:1,4,2,3,5,14,15,16,17,7,6,11,9,10,8,12,13,24,25,18,19,20,22,21,23/E:(6,7)(8,9)(24,25)/CRV:22.5/rA:40nCCCCCCCCCCCCCCCCCNNN+O-OOClClHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;s2d7;s3d6;d4s7;s5d8;s8;;;s14;s15;s9s14s15;s13s16s17;s10;s20;d13;d20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;/rC:1.7371,-2.9989,0;1.7327,-1.9989,0;4.1239,4.3824,0;.8673,-3.5028,0;3.2549,4.8876,0;3.252,2.8824,0;-.0024,-2.0015,0;2.3829,3.3876,0;.8674,-1.4976,0;4.1181,3.3824,0;-.0069,-3.0066,0;2.38,4.3927,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;4.9826,2.8799,0;4.9797,1.8799,0;.0014,3.0126,0;5.8501,3.3773,0;-.8722,-3.5079,0;1.5154,4.8953,0;2.1708,-3.2476,0;2.1654,-1.7482,0;4.558,4.6305,0;.8695,-4.0028,0;3.2578,5.3876,0;3.2512,2.3824,0;-.435,-1.7508,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;
Duplicates	ChEBI188813_t0;ChEBI188813_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188813_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188813_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188813_t0.sdf