CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6863 (3105)

Formula C₁₀H₁₈ClN₃O₂

MW 247.72

InChIKey FVLVBPDQNARYJU-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 2.8878

PSA 61.77

MR 63.8907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.98577

PM7_Total_Energy_ev -2886.63736

PM7_Electronic_Energy_ev -18567.9097

PM7_Dipole_Debye 4.34715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.825

PM7_LUMO_Energy_ev -1.331

PM7_COSMO_Area_square_ang 275.8

PM7_COSMO_Volue_cubic_ang 302.88

PM7_Electron_Affinity_ev 1.331

PM7_Ionization_Energy_ev 9.825

PM7_Energy_Gap_ev 8.494

PM7_Global_Hardness_ev 4.247

PM7_Global_Softness_ev 0.2354603249352484

PM7_Chemical_Potential_ev -5.578

PM7_Electronigativity_ev 5.578

PM7_Back_Donation_Energy_ev -1.06175

PM7_Electrophilicity_ev 3.663066164351307

OPENEYE_Name 1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-urea

SMILES C(=O)(NC1CCC(CC1)C)N(CCCl)N=O

Canonical_SMILES ClCCN(C(=O)N[C@@H]1CC[C@@H](CC1)C)N=O

InChI 1/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)/f/h12H

InChI_3D 1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)/t8-,9+

AuxInfo 1/1/N:8,2,3,4,5,10,9,6,7,1,16,12,11,13,14,15/E:(2,3)(4,5)/F:m/E:m/rA:34nCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s4s5;s6;;s9;;s1s7;s1s9s11;d1;d11;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s12;/rC:-.7873,4.2891,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.1236,-1.3417,0;-2.4161,4.8783,0;-3.4006,4.7027,0;-1.0915,5.9943,0;-1.1275,3.3488,0;-1.4316,5.0539,0;.1971,4.4647,0;-1.7358,6.759,0;-4.385,4.5271,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.3221,2.3928,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-2.5039,5.3706,0;-2.3283,4.3861,0;-3.4884,5.195,0;-3.3128,4.2105,0;-1.6197,3.261,0;

Duplicates ChEBI6863

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6863.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6863.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6863.sdf

Formula	C₁₀H₁₈ClN₃O₂
MW	247.72
InChIKey	FVLVBPDQNARYJU-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	2.8878
PSA	61.77
MR	63.8907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.98577
PM7_Total_Energy_ev	-2886.63736
PM7_Electronic_Energy_ev	-18567.9097
PM7_Dipole_Debye	4.34715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.825
PM7_LUMO_Energy_ev	-1.331
PM7_COSMO_Area_square_ang	275.8
PM7_COSMO_Volue_cubic_ang	302.88
PM7_Electron_Affinity_ev	1.331
PM7_Ionization_Energy_ev	9.825
PM7_Energy_Gap_ev	8.494
PM7_Global_Hardness_ev	4.247
PM7_Global_Softness_ev	0.2354603249352484
PM7_Chemical_Potential_ev	-5.578
PM7_Electronigativity_ev	5.578
PM7_Back_Donation_Energy_ev	-1.06175
PM7_Electrophilicity_ev	3.663066164351307
OPENEYE_Name	1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitroso-urea
SMILES	C(=O)(NC1CCC(CC1)C)N(CCCl)N=O
Canonical_SMILES	ClCCN(C(=O)N[C@@H]1CC[C@@H](CC1)C)N=O
InChI	1/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)/f/h12H
InChI_3D	1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)/t8-,9+
AuxInfo	1/1/N:8,2,3,4,5,10,9,6,7,1,16,12,11,13,14,15/E:(2,3)(4,5)/F:m/E:m/rA:34nCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2s3;s4s5;s6;;s9;;s1s7;s1s9s11;d1;d11;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s12;/rC:-.7873,4.2891,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.1236,-1.3417,0;-2.4161,4.8783,0;-3.4006,4.7027,0;-1.0915,5.9943,0;-1.1275,3.3488,0;-1.4316,5.0539,0;.1971,4.4647,0;-1.7358,6.759,0;-4.385,4.5271,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.3221,2.3928,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-2.5039,5.3706,0;-2.3283,4.3861,0;-3.4884,5.195,0;-3.3128,4.2105,0;-1.6197,3.261,0;
Duplicates	ChEBI6863
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6863.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6863.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6863.sdf