CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103514_p7 (3624)

Formula C₁₈H₂₄N₃O

MW 298.41

InChIKey QRKWJXVBSPMYKB-VEVXBYQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.8505

PSA 49.33

MR 97.2041

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.55408

PM7_Total_Energy_ev -3382.91191

PM7_Electronic_Energy_ev -26756.70773

PM7_Dipole_Debye 6.70065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.884

PM7_LUMO_Energy_ev -3.311

PM7_COSMO_Area_square_ang 338.8

PM7_COSMO_Volue_cubic_ang 387.1

PM7_Electron_Affinity_ev 3.311

PM7_Ionization_Energy_ev 10.884

PM7_Energy_Gap_ev 7.573

PM7_Global_Hardness_ev 3.7865

PM7_Global_Softness_ev 0.264096130991681

PM7_Chemical_Potential_ev -7.0975

PM7_Electronigativity_ev 7.0975

PM7_Back_Donation_Energy_ev -0.946625

PM7_Electrophilicity_ev 6.651856100620626

OPENEYE_Name ~{N}-[3-[(1~{R})-1-propyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indol-5-yl]acetamide

SMILES c1cc(cc2c1[nH]cc2C3=CCC[NH+](C3)CCC)NC(=O)C

Canonical_SMILES CCC[N@@H+]1CCC=C(C1)c1c[nH]c2c1cc(cc2)NC(=O)C

InChI 1/C18H23N3O/c1-3-8-21-9-4-5-14(12-21)17-11-19-18-7-6-15(10-16(17)18)20-13(2)22/h5-7,10-11,19H,3-4,8-9,12H2,1-2H3,(H,20,22)/p+1/fC18H24N3O/h20-21H/q+1

InChI_3D 1S/C18H23N3O/c1-3-8-21-9-4-5-14(12-21)17-11-19-18-7-6-15(10-16(17)18)20-13(2)22/h5-7,10-11,19H,3-4,8-9,12H2,1-2H3,(H,20,22)/p+1

AuxInfo 1/1/N:16,15,17,12,9,2,1,18,14,3,4,13,11,10,8,5,6,7,19,21,20,22/F:m/rA:46cCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;;s9;s10;s12;s11;;s16;s17;s4s7;s13s14s18;s8s11;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s21;s20;/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;-.8639,-1.5013,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;-1.7292,-2.0025,0;7.6107,-.6665,0;6.728,-1.1364,0;5.8453,-1.6063,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8653,-.5013,0;.0029,-2,0;.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;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;7.3758,-.2252,0;8.0521,-.4316,0;7.8457,-1.1079,0;6.9629,-1.5778,0;6.4931,-.6951,0;6.0802,-2.0477,0;5.6103,-1.165,0;2.8483,1.7924,0;-1.2987,-.2519,0;4.607,-2.8237,0;

Duplicates CHEMBL103514_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103514_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103514_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103514_p7.sdf

Formula	C₁₈H₂₄N₃O
MW	298.41
InChIKey	QRKWJXVBSPMYKB-VEVXBYQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.8505
PSA	49.33
MR	97.2041
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.55408
PM7_Total_Energy_ev	-3382.91191
PM7_Electronic_Energy_ev	-26756.70773
PM7_Dipole_Debye	6.70065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.884
PM7_LUMO_Energy_ev	-3.311
PM7_COSMO_Area_square_ang	338.8
PM7_COSMO_Volue_cubic_ang	387.1
PM7_Electron_Affinity_ev	3.311
PM7_Ionization_Energy_ev	10.884
PM7_Energy_Gap_ev	7.573
PM7_Global_Hardness_ev	3.7865
PM7_Global_Softness_ev	0.264096130991681
PM7_Chemical_Potential_ev	-7.0975
PM7_Electronigativity_ev	7.0975
PM7_Back_Donation_Energy_ev	-0.946625
PM7_Electrophilicity_ev	6.651856100620626
OPENEYE_Name	~{N}-[3-[(1~{R})-1-propyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indol-5-yl]acetamide
SMILES	c1cc(cc2c1[nH]cc2C3=CCC[NH+](C3)CCC)NC(=O)C
Canonical_SMILES	CCC[N@@H+]1CCC=C(C1)c1c[nH]c2c1cc(cc2)NC(=O)C
InChI	1/C18H23N3O/c1-3-8-21-9-4-5-14(12-21)17-11-19-18-7-6-15(10-16(17)18)20-13(2)22/h5-7,10-11,19H,3-4,8-9,12H2,1-2H3,(H,20,22)/p+1/fC18H24N3O/h20-21H/q+1
InChI_3D	1S/C18H23N3O/c1-3-8-21-9-4-5-14(12-21)17-11-19-18-7-6-15(10-16(17)18)20-13(2)22/h5-7,10-11,19H,3-4,8-9,12H2,1-2H3,(H,20,22)/p+1
AuxInfo	1/1/N:16,15,17,12,9,2,1,18,14,3,4,13,11,10,8,5,6,7,19,21,20,22/F:m/rA:46cCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;;s9;s10;s12;s11;;s16;s17;s4s7;s13s14s18;s8s11;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s21;s20;/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;-.8639,-1.5013,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;-1.7292,-2.0025,0;7.6107,-.6665,0;6.728,-1.1364,0;5.8453,-1.6063,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8653,-.5013,0;.0029,-2,0;.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;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;7.3758,-.2252,0;8.0521,-.4316,0;7.8457,-1.1079,0;6.9629,-1.5778,0;6.4931,-.6951,0;6.0802,-2.0477,0;5.6103,-1.165,0;2.8483,1.7924,0;-1.2987,-.2519,0;4.607,-2.8237,0;
Duplicates	CHEMBL103514_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103514_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103514_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103514_p7.sdf