CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09187_s0_p7 (8831)

Formula C₁₅H₁₈ClN₂O₂

MW 293.77

InChIKey MJRPHRMGEKCADU-PJTOUDPLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.4648

PSA 42.77

MR 84.9454

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.81536

PM7_Total_Energy_ev -3309.22144

PM7_Electronic_Energy_ev -25064.67995

PM7_Dipole_Debye 19.03409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.835

PM7_LUMO_Energy_ev -4.274

PM7_COSMO_Area_square_ang 287.14

PM7_COSMO_Volue_cubic_ang 331.81

PM7_Electron_Affinity_ev 4.274

PM7_Ionization_Energy_ev 11.835

PM7_Energy_Gap_ev 7.561

PM7_Global_Hardness_ev 3.7805

PM7_Global_Softness_ev 0.264515275757175

PM7_Chemical_Potential_ev -8.0545

PM7_Electronigativity_ev 8.0545

PM7_Back_Donation_Energy_ev -0.945125

PM7_Electrophilicity_ev 8.580210322708636

OPENEYE_Name (1~{S},9~{S},10~{S},12~{S})-6-chloro-12-methyl-2-oxa-15-aza-12-azoniatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3(8),4,6-trien-16-one

SMILES c1cc(cc2c1OC34CC[NH+](CC3C2CC(=O)N4)C)Cl

Canonical_SMILES C[N@@H+]1C[C@@H]2[C@@H]3CC(=O)N[C@@]2(CC1)Oc1c3cc(Cl)cc1

InChI 1/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/p+1/fC15H18ClN2O2/h17-18H/q+1

InChI_3D 1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/p+1/t10-,12-,15+/m1/s1

AuxInfo 1/1/N:15,2,1,9,10,3,8,11,6,12,4,13,5,7,14,20,16,17,18,19/F:m/rA:38cCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;;s9;;s4s8;s11s12;s9s13;;s7s14;s10s11s15;d7;s5s14;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s17;/rC:.5047,.8747,0;;1.5207,-.8727,0;2.0178,.004,0;1.5098,.8778,0;.508,-.8738,0;1.5098,1.8785,0;2.0178,1.0048,0;3.3818,3.1258,0;4.4001,3.1324,0;4.413,1.3742,0;2.8916,.5019,0;3.4023,1.3657,0;2.8867,2.2414,0;6.2476,3.3917,0;2.0178,2.7471,0;4.9156,2.2567,0;.5098,1.8798,0;2.0178,1.7464,0;.0098,-1.7408,0;.254,1.3073,0;-.5,-.0008,0;1.7726,-1.3046,0;1.9319,.5122,0;1.5256,.9167,0;2.9101,3.2916,0;3.4643,3.6189,0;4.3098,3.6242,0;4.8686,3.3071,0;4.884,1.2064,0;4.3299,.8812,0;3.2423,.1455,0;3.6486,1.8008,0;6.5719,3.0112,0;5.9233,3.7723,0;6.6282,3.716,0;1.8906,3.2306,0;5.3008,1.9379,0;

Duplicates DB09187_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09187_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09187_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09187_s0_p7.sdf

Formula	C₁₅H₁₈ClN₂O₂
MW	293.77
InChIKey	MJRPHRMGEKCADU-PJTOUDPLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.4648
PSA	42.77
MR	84.9454
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.81536
PM7_Total_Energy_ev	-3309.22144
PM7_Electronic_Energy_ev	-25064.67995
PM7_Dipole_Debye	19.03409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.835
PM7_LUMO_Energy_ev	-4.274
PM7_COSMO_Area_square_ang	287.14
PM7_COSMO_Volue_cubic_ang	331.81
PM7_Electron_Affinity_ev	4.274
PM7_Ionization_Energy_ev	11.835
PM7_Energy_Gap_ev	7.561
PM7_Global_Hardness_ev	3.7805
PM7_Global_Softness_ev	0.264515275757175
PM7_Chemical_Potential_ev	-8.0545
PM7_Electronigativity_ev	8.0545
PM7_Back_Donation_Energy_ev	-0.945125
PM7_Electrophilicity_ev	8.580210322708636
OPENEYE_Name	(1~{S},9~{S},10~{S},12~{S})-6-chloro-12-methyl-2-oxa-15-aza-12-azoniatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3(8),4,6-trien-16-one
SMILES	c1cc(cc2c1OC34CC[NH+](CC3C2CC(=O)N4)C)Cl
Canonical_SMILES	C[N@@H+]1C[C@@H]2[C@@H]3CC(=O)N[C@@]2(CC1)Oc1c3cc(Cl)cc1
InChI	1/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/p+1/fC15H18ClN2O2/h17-18H/q+1
InChI_3D	1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/p+1/t10-,12-,15+/m1/s1
AuxInfo	1/1/N:15,2,1,9,10,3,8,11,6,12,4,13,5,7,14,20,16,17,18,19/F:m/rA:38cCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s7;;s9;;s4s8;s11s12;s9s13;;s7s14;s10s11s15;d7;s5s14;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s17;/rC:.5047,.8747,0;;1.5207,-.8727,0;2.0178,.004,0;1.5098,.8778,0;.508,-.8738,0;1.5098,1.8785,0;2.0178,1.0048,0;3.3818,3.1258,0;4.4001,3.1324,0;4.413,1.3742,0;2.8916,.5019,0;3.4023,1.3657,0;2.8867,2.2414,0;6.2476,3.3917,0;2.0178,2.7471,0;4.9156,2.2567,0;.5098,1.8798,0;2.0178,1.7464,0;.0098,-1.7408,0;.254,1.3073,0;-.5,-.0008,0;1.7726,-1.3046,0;1.9319,.5122,0;1.5256,.9167,0;2.9101,3.2916,0;3.4643,3.6189,0;4.3098,3.6242,0;4.8686,3.3071,0;4.884,1.2064,0;4.3299,.8812,0;3.2423,.1455,0;3.6486,1.8008,0;6.5719,3.0112,0;5.9233,3.7723,0;6.6282,3.716,0;1.8906,3.2306,0;5.3008,1.9379,0;
Duplicates	DB09187_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09187_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09187_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09187_s0_p7.sdf