CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8986_p0 (4031)

Formula C₁₁H₁₄ClN

MW 195.69

InChIKey RSRUDTPYRBLHEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.3083

PSA 3.24

MR 60.502

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.98883

PM7_Total_Energy_ev -1993.1559

PM7_Electronic_Energy_ev -12244.99397

PM7_Dipole_Debye 2.61755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -0.089

PM7_COSMO_Area_square_ang 220.35

PM7_COSMO_Volue_cubic_ang 238.42

PM7_Electron_Affinity_ev 0.089

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 8.762

PM7_Global_Hardness_ev 4.381

PM7_Global_Softness_ev 0.22825838849577723

PM7_Chemical_Potential_ev -4.47

PM7_Electronigativity_ev 4.47

PM7_Back_Donation_Energy_ev -1.09525

PM7_Electrophilicity_ev 2.2804040173476374

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

SMILES c1cc2c(c(c1)Cl)CCN(CC2)C

Canonical_SMILES CN1CCc2c(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

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

AuxInfo 1/0/N:11,1,2,3,7,8,9,10,4,5,6,13,12/rA:27cCCCCCCCCCCCNClHHHHHHHHHHHHHH/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;/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,.0007,0;;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;-1.0004,-.4993,0;-.9996,.5007,0;-1.5,.0011,0;

Duplicates ChEBI8986_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8986_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8986_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8986_p0.sdf

Formula	C₁₁H₁₄ClN
MW	195.69
InChIKey	RSRUDTPYRBLHEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.3083
PSA	3.24
MR	60.502
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.98883
PM7_Total_Energy_ev	-1993.1559
PM7_Electronic_Energy_ev	-12244.99397
PM7_Dipole_Debye	2.61755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-0.089
PM7_COSMO_Area_square_ang	220.35
PM7_COSMO_Volue_cubic_ang	238.42
PM7_Electron_Affinity_ev	0.089
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	8.762
PM7_Global_Hardness_ev	4.381
PM7_Global_Softness_ev	0.22825838849577723
PM7_Chemical_Potential_ev	-4.47
PM7_Electronigativity_ev	4.47
PM7_Back_Donation_Energy_ev	-1.09525
PM7_Electrophilicity_ev	2.2804040173476374
OPENEYE_Name	(3~{R})-6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILES	c1cc2c(c(c1)Cl)CCN(CC2)C
Canonical_SMILES	CN1CCc2c(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
InChI_3D	1S/C11H14ClN/c1-13-7-5-9-3-2-4-11(12)10(9)6-8-13/h2-4H,5-8H2,1H3
AuxInfo	1/0/N:11,1,2,3,7,8,9,10,4,5,6,13,12/rA:27cCCCCCCCCCCCNClHHHHHHHHHHHHHH/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;/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,.0007,0;;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;-1.0004,-.4993,0;-.9996,.5007,0;-1.5,.0011,0;
Duplicates	ChEBI8986_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8986_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8986_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8986_p0.sdf