CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12931_p0_t1 (10698)

Formula C₁₁H₁₂ClN₄O₂

MW 267.69

InChIKey DWPQODZAOSWNHB-SYVCKUHANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 1.8434

PSA 85.29

MR 76.8361

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.41792

PM7_Total_Energy_ev -3108.67606

PM7_Electronic_Energy_ev -19113.43971

PM7_Dipole_Debye 13.34554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.189

PM7_LUMO_Energy_ev -5.108

PM7_COSMO_Area_square_ang 279.86

PM7_COSMO_Volue_cubic_ang 290.53

PM7_Electron_Affinity_ev 5.108

PM7_Ionization_Energy_ev 12.189

PM7_Energy_Gap_ev 7.081

PM7_Global_Hardness_ev 3.5405

PM7_Global_Softness_ev 0.2824459822059031

PM7_Chemical_Potential_ev -8.6485

PM7_Electronigativity_ev 8.6485

PM7_Back_Donation_Energy_ev -0.885125

PM7_Electrophilicity_ev 10.562992832933201

OPENEYE_Name (~{E})-(3-chlorophenyl)carbamoyl-(1-methyl-4-oxo-imidazolidin-2-ylidene)ammonium

SMILES c1cc(cc(c1)Cl)NC(=O)[NH+]=C2NC(=O)CN2C

Canonical_SMILES O=C1N/C(=[NH]C(=O)Nc2cccc(c2)Cl)/N(C1)C

InChI 1/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)/p+1/fC11H12ClN4O2/h13-15H/q+1

InChI_3D 1S/C11H12ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5,15H,6H2,1H3,(H,13,18)(H,14,17)/b15-10+

AuxInfo 1/1/N:11,1,3,2,4,10,6,5,7,8,9,18,14,12,15,13,16,17/F:m/rA:30nCCCCCCCCCCCNNNN+OOClHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s7;;s7s8;s8s10s11;s5s9;w8s9;d7;d9;s6;s1;s2;s3;s4;s10;s10;s11;s11;s11;s12;s14;s15;/rC:5.2321,-1.4244,0;4.4927,-.751,0;6.189,-1.1164,0;5.6574,.5351,0;4.7005,.2272,0;6.4065,-.1351,0;;1.3131,.9519,0;3.0068,.5895,0;-.3065,.9519,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.9583,.8973,0;2.2646,1.2597,0;-.5889,-.8082,0;2.7976,-.3883,0;7.3584,.1713,0;5.1261,-1.913,0;4.0168,-.9042,0;6.5586,-1.4531,0;5.7613,1.0242,0;-.7634,.7488,0;-.5571,1.3846,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;1.2948,-.4048,0;4.0629,1.3862,0;2.3692,1.7486,0;

Duplicates DB12931_p0_t1;DB12931_p7_t0;DB12931_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12931_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12931_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12931_p0_t1.sdf

Formula	C₁₁H₁₂ClN₄O₂
MW	267.69
InChIKey	DWPQODZAOSWNHB-SYVCKUHANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	1.8434
PSA	85.29
MR	76.8361
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.41792
PM7_Total_Energy_ev	-3108.67606
PM7_Electronic_Energy_ev	-19113.43971
PM7_Dipole_Debye	13.34554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.189
PM7_LUMO_Energy_ev	-5.108
PM7_COSMO_Area_square_ang	279.86
PM7_COSMO_Volue_cubic_ang	290.53
PM7_Electron_Affinity_ev	5.108
PM7_Ionization_Energy_ev	12.189
PM7_Energy_Gap_ev	7.081
PM7_Global_Hardness_ev	3.5405
PM7_Global_Softness_ev	0.2824459822059031
PM7_Chemical_Potential_ev	-8.6485
PM7_Electronigativity_ev	8.6485
PM7_Back_Donation_Energy_ev	-0.885125
PM7_Electrophilicity_ev	10.562992832933201
OPENEYE_Name	(~{E})-(3-chlorophenyl)carbamoyl-(1-methyl-4-oxo-imidazolidin-2-ylidene)ammonium
SMILES	c1cc(cc(c1)Cl)NC(=O)[NH+]=C2NC(=O)CN2C
Canonical_SMILES	O=C1N/C(=[NH]C(=O)Nc2cccc(c2)Cl)/N(C1)C
InChI	1/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)/p+1/fC11H12ClN4O2/h13-15H/q+1
InChI_3D	1S/C11H12ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5,15H,6H2,1H3,(H,13,18)(H,14,17)/b15-10+
AuxInfo	1/1/N:11,1,3,2,4,10,6,5,7,8,9,18,14,12,15,13,16,17/F:m/rA:30nCCCCCCCCCCCNNNN+OOClHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s7;;s7s8;s8s10s11;s5s9;w8s9;d7;d9;s6;s1;s2;s3;s4;s10;s10;s11;s11;s11;s12;s14;s15;/rC:5.2321,-1.4244,0;4.4927,-.751,0;6.189,-1.1164,0;5.6574,.5351,0;4.7005,.2272,0;6.4065,-.1351,0;;1.3131,.9519,0;3.0068,.5895,0;-.3065,.9519,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.9583,.8973,0;2.2646,1.2597,0;-.5889,-.8082,0;2.7976,-.3883,0;7.3584,.1713,0;5.1261,-1.913,0;4.0168,-.9042,0;6.5586,-1.4531,0;5.7613,1.0242,0;-.7634,.7488,0;-.5571,1.3846,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;1.2948,-.4048,0;4.0629,1.3862,0;2.3692,1.7486,0;
Duplicates	DB12931_p0_t1;DB12931_p7_t0;DB12931_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12931_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12931_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12931_p0_t1.sdf