CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13832 (11637)

Formula C₁₀H₁₈ClN₃O₇

MW 327.72

InChIKey AHHFEZNOXOZZQA-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.66

logP -1.2369

PSA 140.92

MR 69.5461

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.37494

PM7_Total_Energy_ev -4362.23222

PM7_Electronic_Energy_ev -30056.18445

PM7_Dipole_Debye 4.40345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.088

PM7_LUMO_Energy_ev -1.476

PM7_COSMO_Area_square_ang 315.85

PM7_COSMO_Volue_cubic_ang 362.89

PM7_Electron_Affinity_ev 1.476

PM7_Ionization_Energy_ev 10.088

PM7_Energy_Gap_ev 8.612

PM7_Global_Hardness_ev 4.306

PM7_Global_Softness_ev 0.2322340919647004

PM7_Chemical_Potential_ev -5.782

PM7_Electronigativity_ev 5.782

PM7_Back_Donation_Energy_ev -1.0765

PM7_Electrophilicity_ev 3.8819698095680444

OPENEYE_Name 1-(2-chloroethyl)-1-nitroso-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-yl]methyl]urea

SMILES C(=O)(NCC1C(C(C(C(O1)OC)O)O)O)N(CCCl)N=O

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

InChI 1/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/f/h12H

InChI_3D 1S/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/t5-,6-,7+,8-,9+/m1/s1

AuxInfo 1/1/N:7,10,9,8,5,3,2,4,6,1,21,12,11,13,18,17,19,14,15,20,16/F:m/rA:39cCCCCCCCCCCNNNOOOOOOOClHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5;;s9;;s1s8;s1s9s11;d1;d11;s5s6;s2;s3;s4;s6s7;s10;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s17;s18;s19;/rC:-1.1784,4.8517,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;-2.5096,5.9598,0;-3.4951,6.1296,0;-.8844,6.5586,0;-1.8182,4.0831,0;-1.5242,5.79,0;-.193,4.6819,0;-1.2301,7.4969,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-4.4806,6.2994,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-2.4248,6.4526,0;-2.5945,5.4671,0;-3.4102,6.6223,0;-3.58,5.6368,0;-2.311,4.168,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates DB13832

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13832.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13832.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13832.sdf

Formula	C₁₀H₁₈ClN₃O₇
MW	327.72
InChIKey	AHHFEZNOXOZZQA-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.66
logP	-1.2369
PSA	140.92
MR	69.5461
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.37494
PM7_Total_Energy_ev	-4362.23222
PM7_Electronic_Energy_ev	-30056.18445
PM7_Dipole_Debye	4.40345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.088
PM7_LUMO_Energy_ev	-1.476
PM7_COSMO_Area_square_ang	315.85
PM7_COSMO_Volue_cubic_ang	362.89
PM7_Electron_Affinity_ev	1.476
PM7_Ionization_Energy_ev	10.088
PM7_Energy_Gap_ev	8.612
PM7_Global_Hardness_ev	4.306
PM7_Global_Softness_ev	0.2322340919647004
PM7_Chemical_Potential_ev	-5.782
PM7_Electronigativity_ev	5.782
PM7_Back_Donation_Energy_ev	-1.0765
PM7_Electrophilicity_ev	3.8819698095680444
OPENEYE_Name	1-(2-chloroethyl)-1-nitroso-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-yl]methyl]urea
SMILES	C(=O)(NCC1C(C(C(C(O1)OC)O)O)O)N(CCCl)N=O
Canonical_SMILES	ClCCN(C(=O)NC[C@H]1O[C@H](OC)[C@@H]([C@H]([C@@H]1O)O)O)N=O
InChI	1/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/f/h12H
InChI_3D	1S/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/t5-,6-,7+,8-,9+/m1/s1
AuxInfo	1/1/N:7,10,9,8,5,3,2,4,6,1,21,12,11,13,18,17,19,14,15,20,16/F:m/rA:39cCCCCCCCCCCNNNOOOOOOOClHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5;;s9;;s1s8;s1s9s11;d1;d11;s5s6;s2;s3;s4;s6s7;s10;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s17;s18;s19;/rC:-1.1784,4.8517,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;-2.5096,5.9598,0;-3.4951,6.1296,0;-.8844,6.5586,0;-1.8182,4.0831,0;-1.5242,5.79,0;-.193,4.6819,0;-1.2301,7.4969,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-4.4806,6.2994,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-2.4248,6.4526,0;-2.5945,5.4671,0;-3.4102,6.6223,0;-3.58,5.6368,0;-2.311,4.168,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	DB13832
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13832.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13832.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13832.sdf