CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12968 (10737)

Formula C₉H₁₆ClN₃O₄

MW 265.7

InChIKey BQIFCAGMUAMYDV-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 0.5834

PSA 102.23

MR 61.4073

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.67427

PM7_Total_Energy_ev -3326.9149

PM7_Electronic_Energy_ev -21040.62036

PM7_Dipole_Debye 7.67643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.731

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 276.59

PM7_COSMO_Volue_cubic_ang 305.61

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 9.731

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -5.4405

PM7_Electronigativity_ev 5.4405

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 3.449369566484093

OPENEYE_Name 1-(2-chloroethyl)-3-[(2~{R},6~{S})-2,6-dihydroxycyclohexyl]-1-nitroso-urea

SMILES C(=O)(NC1C(CCCC1O)O)N(CCCl)N=O

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

InChI 1/C9H16ClN3O4/c10-4-5-13(12-17)9(16)11-8-6(14)2-1-3-7(8)15/h6-8,14-15H,1-5H2,(H,11,16)/f/h11H

InChI_3D 1S/C9H16ClN3O4/c10-4-5-13(12-17)9(16)11-8-6(14)2-1-3-7(8)15/h6-8,14-15H,1-5H2,(H,11,16)/t6-,7+,8+

AuxInfo 1/1/N:2,3,4,9,8,6,7,5,1,17,11,10,12,15,16,13,14/E:(2,3)(6,7)(14,15)/F:m/E:m/rA:33cCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;;s8;;s1s5;s1s8s10;d1;d10;s6;s7;s9;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;s11;s15;s16;/rC:2.458,3.3146,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.7892,4.4227,0;4.7747,4.5925,0;2.1639,5.0215,0;1.4725,3.1448,0;2.8037,4.2529,0;3.0978,2.546,0;2.5096,5.9598,0;2.5912,.7997,0;-1.1275,3.3488,0;5.7601,4.7622,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.3221,2.3928,0;3.7043,4.9154,0;3.8741,3.9299,0;4.6898,5.0852,0;4.8595,4.0997,0;1.1526,3.5291,0;2.9122,.4164,0;-.9574,3.8189,0;

Duplicates DB12968

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12968.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12968.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12968.sdf

Formula	C₉H₁₆ClN₃O₄
MW	265.7
InChIKey	BQIFCAGMUAMYDV-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	0.5834
PSA	102.23
MR	61.4073
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.67427
PM7_Total_Energy_ev	-3326.9149
PM7_Electronic_Energy_ev	-21040.62036
PM7_Dipole_Debye	7.67643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.731
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	276.59
PM7_COSMO_Volue_cubic_ang	305.61
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	9.731
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-5.4405
PM7_Electronigativity_ev	5.4405
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	3.449369566484093
OPENEYE_Name	1-(2-chloroethyl)-3-[(2~{R},6~{S})-2,6-dihydroxycyclohexyl]-1-nitroso-urea
SMILES	C(=O)(NC1C(CCCC1O)O)N(CCCl)N=O
Canonical_SMILES	ClCCN(C(=O)N[C@@H]1[C@@H](O)CCC[C@H]1O)N=O
InChI	1/C9H16ClN3O4/c10-4-5-13(12-17)9(16)11-8-6(14)2-1-3-7(8)15/h6-8,14-15H,1-5H2,(H,11,16)/f/h11H
InChI_3D	1S/C9H16ClN3O4/c10-4-5-13(12-17)9(16)11-8-6(14)2-1-3-7(8)15/h6-8,14-15H,1-5H2,(H,11,16)/t6-,7+,8+
AuxInfo	1/1/N:2,3,4,9,8,6,7,5,1,17,11,10,12,15,16,13,14/E:(2,3)(6,7)(14,15)/F:m/E:m/rA:33cCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;;s8;;s1s5;s1s8s10;d1;d10;s6;s7;s9;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s9;s9;s11;s15;s16;/rC:2.458,3.3146,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.7892,4.4227,0;4.7747,4.5925,0;2.1639,5.0215,0;1.4725,3.1448,0;2.8037,4.2529,0;3.0978,2.546,0;2.5096,5.9598,0;2.5912,.7997,0;-1.1275,3.3488,0;5.7601,4.7622,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.3221,2.3928,0;3.7043,4.9154,0;3.8741,3.9299,0;4.6898,5.0852,0;4.8595,4.0997,0;1.1526,3.5291,0;2.9122,.4164,0;-.9574,3.8189,0;
Duplicates	DB12968
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12968.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12968.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12968.sdf