CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100540_p0 (556)

Formula C₁₆H₂₀N₂

MW 240.35

InChIKey UXBCZTIDAKUBGP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

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 3.28

logP 3.6049

PSA 19.03

MR 81.9287

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.32961

PM7_Total_Energy_ev -2606.83362

PM7_Electronic_Energy_ev -18682.09327

PM7_Dipole_Debye 3.33958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.245

PM7_LUMO_Energy_ev -0.098

PM7_COSMO_Area_square_ang 289.98

PM7_COSMO_Volue_cubic_ang 314.4

PM7_Electron_Affinity_ev 0.098

PM7_Ionization_Energy_ev 8.245

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -4.1715

PM7_Electronigativity_ev 4.1715

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 2.1359288388363815

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

SMILES c1ccc2c(c1)c(c[nH]2)C3=CCCN(C3)CCC

Canonical_SMILES CCCN1CCC=C(C1)c1c[nH]c2c1cccc2

InChI 1/C16H20N2/c1-2-9-18-10-5-6-13(12-18)15-11-17-16-8-4-3-7-14(15)16/h3-4,6-8,11,17H,2,5,9-10,12H2,1H3

InChI_3D 1S/C16H20N2/c1-2-9-18-10-5-6-13(12-18)15-11-17-16-8-4-3-7-14(15)16/h3-4,6-8,11,17H,2,5,9-10,12H2,1H3

AuxInfo 1/0/N:14,15,1,2,11,9,3,4,16,13,5,12,10,6,7,8,17,18/rA:38cCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7d9;s9;s10;s11;;s14;s15;s5s8;s12s13s16;s1;s2;s3;s4;s5;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.9806,-1.473,0;3.0028,-1.2636,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;.6332,-5.2011,0;1.3013,-4.457,0;1.9694,-3.7129,0;2.6938,1.3169,0;2.6375,-2.9689,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.3147,-1.1009,0;4.6025,-2.816,0;4.7344,-2.1865,0;2.0236,-1.6173,0;1.8891,-2.2451,0;3.4374,-3.6352,0;4.0471,-3.4342,0;.2612,-4.8671,0;1.0053,-5.5352,0;.2992,-5.5731,0;1.6734,-4.7911,0;.9293,-4.123,0;2.3415,-4.047,0;1.5974,-3.3789,0;2.8483,1.7924,0;

Duplicates CHEMBL100540_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100540_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100540_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100540_p0.sdf

Formula	C₁₆H₂₀N₂
MW	240.35
InChIKey	UXBCZTIDAKUBGP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
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	3.28
logP	3.6049
PSA	19.03
MR	81.9287
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.32961
PM7_Total_Energy_ev	-2606.83362
PM7_Electronic_Energy_ev	-18682.09327
PM7_Dipole_Debye	3.33958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.245
PM7_LUMO_Energy_ev	-0.098
PM7_COSMO_Area_square_ang	289.98
PM7_COSMO_Volue_cubic_ang	314.4
PM7_Electron_Affinity_ev	0.098
PM7_Ionization_Energy_ev	8.245
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-4.1715
PM7_Electronigativity_ev	4.1715
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	2.1359288388363815
OPENEYE_Name	3-[(1~{R})-1-propyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)C3=CCCN(C3)CCC
Canonical_SMILES	CCCN1CCC=C(C1)c1c[nH]c2c1cccc2
InChI	1/C16H20N2/c1-2-9-18-10-5-6-13(12-18)15-11-17-16-8-4-3-7-14(15)16/h3-4,6-8,11,17H,2,5,9-10,12H2,1H3
InChI_3D	1S/C16H20N2/c1-2-9-18-10-5-6-13(12-18)15-11-17-16-8-4-3-7-14(15)16/h3-4,6-8,11,17H,2,5,9-10,12H2,1H3
AuxInfo	1/0/N:14,15,1,2,11,9,3,4,16,13,5,12,10,6,7,8,17,18/rA:38cCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7d9;s9;s10;s11;;s14;s15;s5s8;s12s13s16;s1;s2;s3;s4;s5;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.9806,-1.473,0;3.0028,-1.2636,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;.6332,-5.2011,0;1.3013,-4.457,0;1.9694,-3.7129,0;2.6938,1.3169,0;2.6375,-2.9689,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.3147,-1.1009,0;4.6025,-2.816,0;4.7344,-2.1865,0;2.0236,-1.6173,0;1.8891,-2.2451,0;3.4374,-3.6352,0;4.0471,-3.4342,0;.2612,-4.8671,0;1.0053,-5.5352,0;.2992,-5.5731,0;1.6734,-4.7911,0;.9293,-4.123,0;2.3415,-4.047,0;1.5974,-3.3789,0;2.8483,1.7924,0;
Duplicates	CHEMBL100540_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100540_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100540_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100540_p0.sdf