CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190024_p0 (104119)

Formula C₁₄H₁₉ClN₄O₂

MW 310.78

InChIKey BPWATVWOHQZVRP-JKHZCMBUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 2.438

PSA 110.57

MR 82.376

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.06675

PM7_Total_Energy_ev -3578.90229

PM7_Electronic_Energy_ev -24912.21965

PM7_Dipole_Debye 2.97742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -0.312

PM7_COSMO_Area_square_ang 341.35

PM7_COSMO_Volue_cubic_ang 370.72

PM7_Electron_Affinity_ev 0.312

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 8.854

PM7_Global_Hardness_ev 4.427

PM7_Global_Softness_ev 0.225886604924328

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -1.10675

PM7_Electrophilicity_ev 2.5364943528348767

OPENEYE_Name ~{N}-[(1~{S})-4-[(~{E})-(1-amino-2-chloro-ethylidene)amino]-1-carbamoyl-butyl]benzamide

SMILES c1ccc(cc1)C(=O)NC(C(=O)N)CCCN=C(CCl)N

Canonical_SMILES ClC/C(=NCCC[C@@H](C(=O)N)NC(=O)c1ccccc1)/N

InChI 1/C14H19ClN4O2/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,16,18)(H2,17,20)(H,19,21)/f/h19H,16-17H2

InChI_3D 1S/C14H19ClN4O2/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,16,18)(H2,17,20)(H,19,21)/t11-/m0/s1

AuxInfo 1/1/N:1,2,3,11,4,5,12,13,10,6,14,8,9,7,21,16,17,15,18,20,19/E:(2,3)(5,6)/F:m/E:m/rA:40cCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8;;s11;s11;s9s12;w8s13;s8;s9;s7s14;d7;d9;s10;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.7321,8.0104,0;-1.866,4.5104,0;-.7321,9.0104,0;.134,5.5104,0;.134,4.5104,0;.134,6.5104,0;-.866,4.5104,0;.134,7.5104,0;-1.5981,7.5104,0;-2.366,5.3764,0;-.866,3.5104,0;.866,3.5104,0;-2.366,3.6444,0;-.7321,10.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2321,9.0104,0;-.2321,9.0104,0;.634,5.5104,0;-.366,5.5104,0;.634,4.5104,0;.134,4.0104,0;.634,6.5104,0;-.366,6.5104,0;-.866,5.0104,0;-2.0311,7.7604,0;-1.5981,7.0104,0;-2.116,5.8094,0;-2.866,5.3764,0;-1.299,3.2604,0;

Duplicates ChEBI190024_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190024_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190024_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190024_p0.sdf

Formula	C₁₄H₁₉ClN₄O₂
MW	310.78
InChIKey	BPWATVWOHQZVRP-JKHZCMBUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	2.438
PSA	110.57
MR	82.376
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.06675
PM7_Total_Energy_ev	-3578.90229
PM7_Electronic_Energy_ev	-24912.21965
PM7_Dipole_Debye	2.97742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-0.312
PM7_COSMO_Area_square_ang	341.35
PM7_COSMO_Volue_cubic_ang	370.72
PM7_Electron_Affinity_ev	0.312
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	8.854
PM7_Global_Hardness_ev	4.427
PM7_Global_Softness_ev	0.225886604924328
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-1.10675
PM7_Electrophilicity_ev	2.5364943528348767
OPENEYE_Name	~{N}-[(1~{S})-4-[(~{E})-(1-amino-2-chloro-ethylidene)amino]-1-carbamoyl-butyl]benzamide
SMILES	c1ccc(cc1)C(=O)NC(C(=O)N)CCCN=C(CCl)N
Canonical_SMILES	ClC/C(=NCCC[C@@H](C(=O)N)NC(=O)c1ccccc1)/N
InChI	1/C14H19ClN4O2/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,16,18)(H2,17,20)(H,19,21)/f/h19H,16-17H2
InChI_3D	1S/C14H19ClN4O2/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,16,18)(H2,17,20)(H,19,21)/t11-/m0/s1
AuxInfo	1/1/N:1,2,3,11,4,5,12,13,10,6,14,8,9,7,21,16,17,15,18,20,19/E:(2,3)(5,6)/F:m/E:m/rA:40cCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8;;s11;s11;s9s12;w8s13;s8;s9;s7s14;d7;d9;s10;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.7321,8.0104,0;-1.866,4.5104,0;-.7321,9.0104,0;.134,5.5104,0;.134,4.5104,0;.134,6.5104,0;-.866,4.5104,0;.134,7.5104,0;-1.5981,7.5104,0;-2.366,5.3764,0;-.866,3.5104,0;.866,3.5104,0;-2.366,3.6444,0;-.7321,10.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2321,9.0104,0;-.2321,9.0104,0;.634,5.5104,0;-.366,5.5104,0;.634,4.5104,0;.134,4.0104,0;.634,6.5104,0;-.366,6.5104,0;-.866,5.0104,0;-2.0311,7.7604,0;-1.5981,7.0104,0;-2.116,5.8094,0;-2.866,5.3764,0;-1.299,3.2604,0;
Duplicates	ChEBI190024_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190024_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190024_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190024_p0.sdf