CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107970_t0 (8528)

Formula C₁₅H₁₉Cl₂N₃O₄

MW 376.24

InChIKey HGBBTTMEKSGXKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 2.7037

PSA 82.44

MR 97.494

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.21831

PM7_Total_Energy_ev -4369.41795

PM7_Electronic_Energy_ev -34058.05385

PM7_Dipole_Debye 6.4955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 338.48

PM7_COSMO_Volue_cubic_ang 420.55

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -5.329

PM7_Electronigativity_ev 5.329

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 3.592894863360324

OPENEYE_Name [2-[bis(2-chloroethyl)amino]-5-nitro-phenyl]-morpholino-methanone

SMILES c1cc(cc(c1N(CCCl)CCCl)C(=O)N2CCOCC2)[N+](=O)[O-]

Canonical_SMILES ClCCN(c1ccc(cc1C(=O)N1CCOCC1)[N](=O)O)CCCl

InChI 1/C15H19Cl2N3O4/c16-3-5-18(6-4-17)14-2-1-12(20(22)23)11-13(14)15(21)19-7-9-24-10-8-19/h1-2,11H,3-10H2

InChI_3D 1S/C15H20Cl2N3O4/c16-3-5-18(6-4-17)14-2-1-12(20(22)23)11-13(14)15(21)19-7-9-24-10-8-19/h1-2,11H,3-10H2,(H,22,23)

AuxInfo 1/0/N:2,1,14,15,12,13,8,9,10,11,3,6,4,5,7,23,24,17,16,18,20,19,21,22/E:(3,4)(5,6)(7,8)(9,10)(16,17)(22,23)/CRV:20.5/rA:43nCCCCCCCCCCCCCCCNNN+O-OOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;s8;s9;;;s12;s13;s7s8s9;s5s12s13;s6;s18;d7;d18;s10s11;s14;s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:-1.5134,-3.8763,0;-2.3846,-3.375,0;-1.5193,-1.8712,0;-.648,-2.3725,0;-.6495,-3.3725,0;-2.392,-2.3699,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.7326,-3.7441,0;.8688,-5.2453,0;2.5979,-3.2428,0;.8702,-6.2453,0;.8675,-.4975,0;.8673,-4.2453,0;-3.2588,-1.8711,0;-4.1241,-2.3724,0;1.7335,-1.9975,0;-3.2602,-.8711,0;.8675,1.5129,0;3.4632,-2.7416,0;.8717,-7.2453,0;-1.5119,-4.3763,0;-2.8165,-3.6269,0;-1.5186,-1.3712,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9832,-4.1767,0;1.482,-3.3114,0;.3688,-5.2461,0;1.3688,-5.2446,0;2.8485,-3.6755,0;2.3473,-2.8102,0;.3702,-6.2461,0;1.3702,-6.2446,0;

Duplicates CHEMBL107970_t0;CHEMBL107970_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107970_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107970_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107970_t0.sdf

Formula	C₁₅H₁₉Cl₂N₃O₄
MW	376.24
InChIKey	HGBBTTMEKSGXKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	2.7037
PSA	82.44
MR	97.494
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.21831
PM7_Total_Energy_ev	-4369.41795
PM7_Electronic_Energy_ev	-34058.05385
PM7_Dipole_Debye	6.4955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	338.48
PM7_COSMO_Volue_cubic_ang	420.55
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-5.329
PM7_Electronigativity_ev	5.329
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	3.592894863360324
OPENEYE_Name	[2-[bis(2-chloroethyl)amino]-5-nitro-phenyl]-morpholino-methanone
SMILES	c1cc(cc(c1N(CCCl)CCCl)C(=O)N2CCOCC2)[N+](=O)[O-]
Canonical_SMILES	ClCCN(c1ccc(cc1C(=O)N1CCOCC1)[N](=O)O)CCCl
InChI	1/C15H19Cl2N3O4/c16-3-5-18(6-4-17)14-2-1-12(20(22)23)11-13(14)15(21)19-7-9-24-10-8-19/h1-2,11H,3-10H2
InChI_3D	1S/C15H20Cl2N3O4/c16-3-5-18(6-4-17)14-2-1-12(20(22)23)11-13(14)15(21)19-7-9-24-10-8-19/h1-2,11H,3-10H2,(H,22,23)
AuxInfo	1/0/N:2,1,14,15,12,13,8,9,10,11,3,6,4,5,7,23,24,17,16,18,20,19,21,22/E:(3,4)(5,6)(7,8)(9,10)(16,17)(22,23)/CRV:20.5/rA:43nCCCCCCCCCCCCCCCNNN+O-OOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;s8;s9;;;s12;s13;s7s8s9;s5s12s13;s6;s18;d7;d18;s10s11;s14;s15;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:-1.5134,-3.8763,0;-2.3846,-3.375,0;-1.5193,-1.8712,0;-.648,-2.3725,0;-.6495,-3.3725,0;-2.392,-2.3699,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.7326,-3.7441,0;.8688,-5.2453,0;2.5979,-3.2428,0;.8702,-6.2453,0;.8675,-.4975,0;.8673,-4.2453,0;-3.2588,-1.8711,0;-4.1241,-2.3724,0;1.7335,-1.9975,0;-3.2602,-.8711,0;.8675,1.5129,0;3.4632,-2.7416,0;.8717,-7.2453,0;-1.5119,-4.3763,0;-2.8165,-3.6269,0;-1.5186,-1.3712,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9832,-4.1767,0;1.482,-3.3114,0;.3688,-5.2461,0;1.3688,-5.2446,0;2.8485,-3.6755,0;2.3473,-2.8102,0;.3702,-6.2461,0;1.3702,-6.2446,0;
Duplicates	CHEMBL107970_t0;CHEMBL107970_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107970_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107970_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107970_t0.sdf