CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105792_p7 (6029)

Formula C₇H₁₂ClN₂

MW 159.64

InChIKey SEVICIFJHBFRBO-FPXNUREZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 1.3393

PSA 49.87

MR 47.0121

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.72428

PM7_Total_Energy_ev -1654.21573

PM7_Electronic_Energy_ev -9053.70897

PM7_Dipole_Debye 7.4996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.244

PM7_LUMO_Energy_ev -4.748

PM7_COSMO_Area_square_ang 183.44

PM7_COSMO_Volue_cubic_ang 190.2

PM7_Electron_Affinity_ev 4.748

PM7_Ionization_Energy_ev 14.244

PM7_Energy_Gap_ev 9.496

PM7_Global_Hardness_ev 4.748

PM7_Global_Softness_ev 0.21061499578770007

PM7_Chemical_Potential_ev -9.496

PM7_Electronigativity_ev 9.496

PM7_Back_Donation_Energy_ev -1.187

PM7_Electrophilicity_ev 9.496

OPENEYE_Name (1~{S},5~{S},6~{R},7~{R})-7-chloro-5-methyl-2-azoniabicyclo[4.1.0]hept-2-en-3-amine

SMILES C1(=[NH+]C2C(C2Cl)C(C1)C)N

Canonical_SMILES C[C@H]1CC(=[NH][C@H]2[C@@H]1[C@H]2Cl)N

InChI 1/C7H11ClN2/c1-3-2-4(9)10-7-5(3)6(7)8/h3,5-7H,2H2,1H3,(H2,9,10)/p+1/fC7H12ClN2/h10H,9H2/q+1

InChI_3D 1S/C7H12ClN2/c1-3-2-4(9)10-7-5(3)6(7)8/h3,5-7,10H,2,9H2,1H3/t3-,5-,6+,7-/m0/s1

AuxInfo 1/1/N:7,2,4,1,3,6,5,10,9,8/F:m/rA:22cCCCCCCCN+NClHHHHHHHHHHHH/rB:s1;;s2s3;s3;s3s5;s4;d1s5;s1;s6;s2;s2;s3;s4;s5;s6;s7;s7;s7;s9;s9;s8;/rC:;0,1.0052,0;1.735,1.0052,0;.8675,1.5129,0;1.735,.0043,0;2.6018,.5048,0;-.26,2.8513,0;.8675,-.4975,0;-.8653,-.5013,0;3.2446,1.2709,0;-.4922,.9174,0;-.1729,1.4744,0;1.9863,1.4375,0;1.1896,1.8953,0;1.9852,-.4286,0;2.9232,.1218,0;.1224,3.1734,0;-.6424,2.5291,0;-.5822,3.2337,0;-.8646,-1.0013,0;-1.2987,-.2519,0;.8684,-.9975,0;

Duplicates CHEMBL105792_p7;CHEMBL1800346_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105792_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105792_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105792_p7.sdf

Formula	C₇H₁₂ClN₂
MW	159.64
InChIKey	SEVICIFJHBFRBO-FPXNUREZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	1.3393
PSA	49.87
MR	47.0121
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.72428
PM7_Total_Energy_ev	-1654.21573
PM7_Electronic_Energy_ev	-9053.70897
PM7_Dipole_Debye	7.4996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.244
PM7_LUMO_Energy_ev	-4.748
PM7_COSMO_Area_square_ang	183.44
PM7_COSMO_Volue_cubic_ang	190.2
PM7_Electron_Affinity_ev	4.748
PM7_Ionization_Energy_ev	14.244
PM7_Energy_Gap_ev	9.496
PM7_Global_Hardness_ev	4.748
PM7_Global_Softness_ev	0.21061499578770007
PM7_Chemical_Potential_ev	-9.496
PM7_Electronigativity_ev	9.496
PM7_Back_Donation_Energy_ev	-1.187
PM7_Electrophilicity_ev	9.496
OPENEYE_Name	(1~{S},5~{S},6~{R},7~{R})-7-chloro-5-methyl-2-azoniabicyclo[4.1.0]hept-2-en-3-amine
SMILES	C1(=[NH+]C2C(C2Cl)C(C1)C)N
Canonical_SMILES	C[C@H]1CC(=[NH][C@H]2[C@@H]1[C@H]2Cl)N
InChI	1/C7H11ClN2/c1-3-2-4(9)10-7-5(3)6(7)8/h3,5-7H,2H2,1H3,(H2,9,10)/p+1/fC7H12ClN2/h10H,9H2/q+1
InChI_3D	1S/C7H12ClN2/c1-3-2-4(9)10-7-5(3)6(7)8/h3,5-7,10H,2,9H2,1H3/t3-,5-,6+,7-/m0/s1
AuxInfo	1/1/N:7,2,4,1,3,6,5,10,9,8/F:m/rA:22cCCCCCCCN+NClHHHHHHHHHHHH/rB:s1;;s2s3;s3;s3s5;s4;d1s5;s1;s6;s2;s2;s3;s4;s5;s6;s7;s7;s7;s9;s9;s8;/rC:;0,1.0052,0;1.735,1.0052,0;.8675,1.5129,0;1.735,.0043,0;2.6018,.5048,0;-.26,2.8513,0;.8675,-.4975,0;-.8653,-.5013,0;3.2446,1.2709,0;-.4922,.9174,0;-.1729,1.4744,0;1.9863,1.4375,0;1.1896,1.8953,0;1.9852,-.4286,0;2.9232,.1218,0;.1224,3.1734,0;-.6424,2.5291,0;-.5822,3.2337,0;-.8646,-1.0013,0;-1.2987,-.2519,0;.8684,-.9975,0;
Duplicates	CHEMBL105792_p7;CHEMBL1800346_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105792_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105792_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105792_p7.sdf