CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100634_p0 (671)

Formula C₁₆H₁₉BrN₂

MW 319.24

InChIKey VJVHCLNFYRTLRW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 4.3674

PSA 19.03

MR 89.6287

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.49638

PM7_Total_Energy_ev -2815.79421

PM7_Electronic_Energy_ev -20274.12348

PM7_Dipole_Debye 5.39283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 314.21

PM7_COSMO_Volue_cubic_ang 343.63

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 8.022

PM7_Global_Hardness_ev 4.011

PM7_Global_Softness_ev 0.2493143854400399

PM7_Chemical_Potential_ev -4.445

PM7_Electronigativity_ev 4.445

PM7_Back_Donation_Energy_ev -1.00275

PM7_Electrophilicity_ev 2.462979930191972

OPENEYE_Name 5-bromo-3-[(1~{R})-1-propyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indole

SMILES c1cc(cc2c1[nH]cc2C3=CCCN(C3)CCC)Br

Canonical_SMILES CCCN1CC(=CCC1)c1c[nH]c2c1cc(Br)cc2

InChI 1/C16H19BrN2/c1-2-7-19-8-3-4-12(11-19)15-10-18-16-6-5-13(17)9-14(15)16/h4-6,9-10,18H,2-3,7-8,11H2,1H3

InChI_3D 1S/C16H19BrN2/c1-2-7-19-8-3-4-12(11-19)15-10-18-16-6-5-13(17)9-14(15)16/h4-6,9-10,18H,2-3,7-8,11H2,1H3

AuxInfo 1/0/N:14,15,11,9,2,1,16,13,3,4,12,10,8,5,6,7,19,17,18/rA:38cCCCCCCCCCCCCCCCCNNBrHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;s14;s15;s4s7;s12s13s16;s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;2.3347,-2.0077,0;3.0028,-1.2636,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;7.234,-3.0567,0;6.2562,-2.8474,0;5.2783,-2.638,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;1.8457,-1.903,0;2.6208,-3.4598,0;2.1441,-3.028,0;4.0029,-.9743,0;4.4807,-1.4032,0;4.045,-3.4378,0;3.4335,-3.6335,0;7.3387,-2.5678,0;7.1293,-3.5457,0;7.7229,-3.1614,0;6.1515,-3.3363,0;6.3609,-2.3585,0;5.1736,-3.1269,0;5.383,-2.1491,0;2.8483,1.7924,0;

Duplicates CHEMBL100634_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100634_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100634_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100634_p0.sdf

Formula	C₁₆H₁₉BrN₂
MW	319.24
InChIKey	VJVHCLNFYRTLRW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	4.3674
PSA	19.03
MR	89.6287
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.49638
PM7_Total_Energy_ev	-2815.79421
PM7_Electronic_Energy_ev	-20274.12348
PM7_Dipole_Debye	5.39283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	314.21
PM7_COSMO_Volue_cubic_ang	343.63
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	8.022
PM7_Global_Hardness_ev	4.011
PM7_Global_Softness_ev	0.2493143854400399
PM7_Chemical_Potential_ev	-4.445
PM7_Electronigativity_ev	4.445
PM7_Back_Donation_Energy_ev	-1.00275
PM7_Electrophilicity_ev	2.462979930191972
OPENEYE_Name	5-bromo-3-[(1~{R})-1-propyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indole
SMILES	c1cc(cc2c1[nH]cc2C3=CCCN(C3)CCC)Br
Canonical_SMILES	CCCN1CC(=CCC1)c1c[nH]c2c1cc(Br)cc2
InChI	1/C16H19BrN2/c1-2-7-19-8-3-4-12(11-19)15-10-18-16-6-5-13(17)9-14(15)16/h4-6,9-10,18H,2-3,7-8,11H2,1H3
InChI_3D	1S/C16H19BrN2/c1-2-7-19-8-3-4-12(11-19)15-10-18-16-6-5-13(17)9-14(15)16/h4-6,9-10,18H,2-3,7-8,11H2,1H3
AuxInfo	1/0/N:14,15,11,9,2,1,16,13,3,4,12,10,8,5,6,7,19,17,18/rA:38cCCCCCCCCCCCCCCCCNNBrHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;s14;s15;s4s7;s12s13s16;s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;2.3347,-2.0077,0;3.0028,-1.2636,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;7.234,-3.0567,0;6.2562,-2.8474,0;5.2783,-2.638,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;1.8457,-1.903,0;2.6208,-3.4598,0;2.1441,-3.028,0;4.0029,-.9743,0;4.4807,-1.4032,0;4.045,-3.4378,0;3.4335,-3.6335,0;7.3387,-2.5678,0;7.1293,-3.5457,0;7.7229,-3.1614,0;6.1515,-3.3363,0;6.3609,-2.3585,0;5.1736,-3.1269,0;5.383,-2.1491,0;2.8483,1.7924,0;
Duplicates	CHEMBL100634_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100634_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100634_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100634_p0.sdf