CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15979_s0_p0 (5314)

Formula C₁₇H₁₉N

MW 237.34

InChIKey VKRKVLLLTIHDEF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

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 3.73

logP 3.3962

PSA 3.24

MR 79.979

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.46453

PM7_Total_Energy_ev -2530.13414

PM7_Electronic_Energy_ev -19049.67444

PM7_Dipole_Debye 2.23852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev 0.323

PM7_COSMO_Area_square_ang 264.54

PM7_COSMO_Volue_cubic_ang 315.71

PM7_Electron_Affinity_ev -0.323

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 8.919

PM7_Global_Hardness_ev 4.4595

PM7_Global_Softness_ev 0.22424038569346338

PM7_Chemical_Potential_ev -4.1365

PM7_Electronigativity_ev 4.1365

PM7_Back_Donation_Energy_ev -1.114875

PM7_Electrophilicity_ev 1.9184473875995067

OPENEYE_Name (1~{S},2~{S})-1-benzyl-2-methyl-3,4-dihydro-1~{H}-isoquinoline

SMILES c1ccc(cc1)CC2c3ccccc3CCN2C

Canonical_SMILES CN1CCc2c([C@@H]1Cc1ccccc1)cccc2

InChI 1/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3

InChI_3D 1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-/m0/s1

AuxInfo 1/0/N:16,1,4,5,2,3,8,9,6,7,13,14,17,12,10,11,15,18/E:(3,4)(7,8)/rA:37cCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s13;s11;;s12s15;s14s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;/rC:-.441,5.1645,0;;0,1.0089,0;.5436,5.3393,0;-.7874,4.2264,0;.8707,-.4993,0;.8707,1.5185,0;1.1884,4.5682,0;-.1427,3.4553,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3535,1.4968,0;1.9711,2.2797,0;3.4848,1.0014,0;-.7618,5.5481,0;-.4326,-.2506,0;-.4338,1.2576,0;.7147,5.8091,0;-1.2801,4.1412,0;.8712,-.9993,0;.8707,2.0185,0;1.6807,4.6556,0;-.3159,2.9862,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;2.3546,2.6004,0;1.5875,1.9589,0;

Duplicates ChEBI15979_s0_p0;ChEBI48351_p0;ChEBI48352_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15979_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15979_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15979_s0_p0.sdf

Formula	C₁₇H₁₉N
MW	237.34
InChIKey	VKRKVLLLTIHDEF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
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	3.73
logP	3.3962
PSA	3.24
MR	79.979
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.46453
PM7_Total_Energy_ev	-2530.13414
PM7_Electronic_Energy_ev	-19049.67444
PM7_Dipole_Debye	2.23852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	0.323
PM7_COSMO_Area_square_ang	264.54
PM7_COSMO_Volue_cubic_ang	315.71
PM7_Electron_Affinity_ev	-0.323
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	8.919
PM7_Global_Hardness_ev	4.4595
PM7_Global_Softness_ev	0.22424038569346338
PM7_Chemical_Potential_ev	-4.1365
PM7_Electronigativity_ev	4.1365
PM7_Back_Donation_Energy_ev	-1.114875
PM7_Electrophilicity_ev	1.9184473875995067
OPENEYE_Name	(1~{S},2~{S})-1-benzyl-2-methyl-3,4-dihydro-1~{H}-isoquinoline
SMILES	c1ccc(cc1)CC2c3ccccc3CCN2C
Canonical_SMILES	CN1CCc2c([C@@H]1Cc1ccccc1)cccc2
InChI	1/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3
InChI_3D	1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-/m0/s1
AuxInfo	1/0/N:16,1,4,5,2,3,8,9,6,7,13,14,17,12,10,11,15,18/E:(3,4)(7,8)/rA:37cCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s13;s11;;s12s15;s14s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;/rC:-.441,5.1645,0;;0,1.0089,0;.5436,5.3393,0;-.7874,4.2264,0;.8707,-.4993,0;.8707,1.5185,0;1.1884,4.5682,0;-.1427,3.4553,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3535,1.4968,0;1.9711,2.2797,0;3.4848,1.0014,0;-.7618,5.5481,0;-.4326,-.2506,0;-.4338,1.2576,0;.7147,5.8091,0;-1.2801,4.1412,0;.8712,-.9993,0;.8707,2.0185,0;1.6807,4.6556,0;-.3159,2.9862,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;2.3546,2.6004,0;1.5875,1.9589,0;
Duplicates	ChEBI15979_s0_p0;ChEBI48351_p0;ChEBI48352_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15979_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15979_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15979_s0_p0.sdf