CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8986_p7 (4032)

Formula C₁₁H₁₅ClN

MW 196.7

InChIKey RSRUDTPYRBLHEO-JRDRQCPDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.5225

PSA 4.44

MR 61.4647

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.26605

PM7_Total_Energy_ev -2000.30769

PM7_Electronic_Energy_ev -12557.11557

PM7_Dipole_Debye 12.00343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.671

PM7_LUMO_Energy_ev -3.988

PM7_COSMO_Area_square_ang 221.94

PM7_COSMO_Volue_cubic_ang 242.98

PM7_Electron_Affinity_ev 3.988

PM7_Ionization_Energy_ev 12.671

PM7_Energy_Gap_ev 8.683

PM7_Global_Hardness_ev 4.3415

PM7_Global_Softness_ev 0.23033513762524474

PM7_Chemical_Potential_ev -8.3295

PM7_Electronigativity_ev 8.3295

PM7_Back_Donation_Energy_ev -1.085375

PM7_Electrophilicity_ev 7.990391598525855

OPENEYE_Name (3~{R})-6-chloro-3-methyl-2,3,4,5-tetrahydro-1~{H}-3-benzazepin-3-ium

SMILES c1cc2c(c(c1)Cl)CC[NH+](CC2)C

Canonical_SMILES C[N@H+]1CCc2c(CC1)cccc2Cl

InChI 1/C11H14ClN/c1-13-7-5-9-3-2-4-11(12)10(9)6-8-13/h2-4H,5-8H2,1H3/p+1/fC11H15ClN/h13H/q+1

InChI_3D 1S/C11H14ClN/c1-13-7-5-9-3-2-4-11(12)10(9)6-8-13/h2-4H,5-8H2,1H3/p+1

AuxInfo 1/1/N:11,1,2,3,7,8,9,10,4,5,6,13,12/F:m/rA:28cCCCCCCCCCCCN+ClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8;;s9s10s11;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;/rC:3.9567,-.5076,0;3.0837,-1.0052,0;3.9596,.4979,0;2.2192,-.5026,0;2.222,.5029,0;3.0895,1.006,0;1.4241,-1.1362,0;1.429,1.1418,0;.436,-.9143,0;.4384,.9159,0;-1.3701,-1.0887,0;;3.091,2.006,0;4.3887,-.7594,0;3.0816,-1.5052,0;4.3936,.7462,0;1.8153,-1.4476,0;1.2082,-1.5872,0;1.2129,1.5927,0;1.821,1.4522,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;-1.0591,-1.4802,0;-1.7616,-1.3998,0;-1.6812,-.6972,0;-.391,.3116,0;

Duplicates ChEBI8986_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8986_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8986_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8986_p7.sdf

Formula	C₁₁H₁₅ClN
MW	196.7
InChIKey	RSRUDTPYRBLHEO-JRDRQCPDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.5225
PSA	4.44
MR	61.4647
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.26605
PM7_Total_Energy_ev	-2000.30769
PM7_Electronic_Energy_ev	-12557.11557
PM7_Dipole_Debye	12.00343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.671
PM7_LUMO_Energy_ev	-3.988
PM7_COSMO_Area_square_ang	221.94
PM7_COSMO_Volue_cubic_ang	242.98
PM7_Electron_Affinity_ev	3.988
PM7_Ionization_Energy_ev	12.671
PM7_Energy_Gap_ev	8.683
PM7_Global_Hardness_ev	4.3415
PM7_Global_Softness_ev	0.23033513762524474
PM7_Chemical_Potential_ev	-8.3295
PM7_Electronigativity_ev	8.3295
PM7_Back_Donation_Energy_ev	-1.085375
PM7_Electrophilicity_ev	7.990391598525855
OPENEYE_Name	(3~{R})-6-chloro-3-methyl-2,3,4,5-tetrahydro-1~{H}-3-benzazepin-3-ium
SMILES	c1cc2c(c(c1)Cl)CC[NH+](CC2)C
Canonical_SMILES	C[N@H+]1CCc2c(CC1)cccc2Cl
InChI	1/C11H14ClN/c1-13-7-5-9-3-2-4-11(12)10(9)6-8-13/h2-4H,5-8H2,1H3/p+1/fC11H15ClN/h13H/q+1
InChI_3D	1S/C11H14ClN/c1-13-7-5-9-3-2-4-11(12)10(9)6-8-13/h2-4H,5-8H2,1H3/p+1
AuxInfo	1/1/N:11,1,2,3,7,8,9,10,4,5,6,13,12/F:m/rA:28cCCCCCCCCCCCN+ClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8;;s9s10s11;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;/rC:3.9567,-.5076,0;3.0837,-1.0052,0;3.9596,.4979,0;2.2192,-.5026,0;2.222,.5029,0;3.0895,1.006,0;1.4241,-1.1362,0;1.429,1.1418,0;.436,-.9143,0;.4384,.9159,0;-1.3701,-1.0887,0;;3.091,2.006,0;4.3887,-.7594,0;3.0816,-1.5052,0;4.3936,.7462,0;1.8153,-1.4476,0;1.2082,-1.5872,0;1.2129,1.5927,0;1.821,1.4522,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;-1.0591,-1.4802,0;-1.7616,-1.3998,0;-1.6812,-.6972,0;-.391,.3116,0;
Duplicates	ChEBI8986_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8986_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8986_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8986_p7.sdf