CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103515_p7 (3626)

Formula C₁₇H₂₂N₃O

MW 284.38

InChIKey ZTTUIDZWNYTSRP-GOFGCJBHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 3.6183

PSA 63.32

MR 90.9863

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.45926

PM7_Total_Energy_ev -3232.61848

PM7_Electronic_Energy_ev -24217.2133

PM7_Dipole_Debye 16.26878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.368

PM7_LUMO_Energy_ev -3.719

PM7_COSMO_Area_square_ang 325.86

PM7_COSMO_Volue_cubic_ang 360.61

PM7_Electron_Affinity_ev 3.719

PM7_Ionization_Energy_ev 11.368

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -7.5435

PM7_Electronigativity_ev 7.5435

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 7.439455124852922

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

SMILES c1cc2c(cc1C(=O)N)c(c[nH]2)C3=CCC[NH+](C3)CCC

Canonical_SMILES CCC[N@H+]1CC(=CCC1)c1c[nH]c2c1cc(cc2)C(=O)N

InChI 1/C17H21N3O/c1-2-7-20-8-3-4-13(11-20)15-10-19-16-6-5-12(17(18)21)9-14(15)16/h4-6,9-10,19H,2-3,7-8,11H2,1H3,(H2,18,21)/p+1/fC17H22N3O/h20H,18H2/q+1

InChI_3D 1S/C17H21N3O/c1-2-7-20-8-3-4-13(11-20)15-10-19-16-6-5-12(17(18)21)9-14(15)16/h4-6,9-10,19H,2-3,7-8,11H2,1H3,(H2,18,21)/p+1

AuxInfo 1/1/N:15,16,12,9,1,2,17,14,3,4,13,7,10,5,6,8,11,20,18,19,21/F:m/rA:43cCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s6d9;s7;s9;s10;s12;;s15;s16;s4s8;s13s14s17;s11;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s20;s20;s19;/rC:0,1.0058,0;.868,1.5138,0;.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;-.8653,-.5013,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;7.6107,-.6665,0;6.728,-1.1364,0;5.8453,-1.6063,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8639,-1.5013,0;-1.732,-.0025,0;-.4337,1.2545,0;.868,2.0138,0;.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;7.3758,-.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;-.4305,-1.7506,0;-1.2965,-1.7519,0;4.607,-2.8237,0;

Duplicates CHEMBL103515_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103515_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103515_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103515_p7.sdf

Formula	C₁₇H₂₂N₃O
MW	284.38
InChIKey	ZTTUIDZWNYTSRP-GOFGCJBHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	3.6183
PSA	63.32
MR	90.9863
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.45926
PM7_Total_Energy_ev	-3232.61848
PM7_Electronic_Energy_ev	-24217.2133
PM7_Dipole_Debye	16.26878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.368
PM7_LUMO_Energy_ev	-3.719
PM7_COSMO_Area_square_ang	325.86
PM7_COSMO_Volue_cubic_ang	360.61
PM7_Electron_Affinity_ev	3.719
PM7_Ionization_Energy_ev	11.368
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-7.5435
PM7_Electronigativity_ev	7.5435
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	7.439455124852922
OPENEYE_Name	3-[(1~{R})-1-propyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indole-5-carboxamide
SMILES	c1cc2c(cc1C(=O)N)c(c[nH]2)C3=CCC[NH+](C3)CCC
Canonical_SMILES	CCC[N@H+]1CC(=CCC1)c1c[nH]c2c1cc(cc2)C(=O)N
InChI	1/C17H21N3O/c1-2-7-20-8-3-4-13(11-20)15-10-19-16-6-5-12(17(18)21)9-14(15)16/h4-6,9-10,19H,2-3,7-8,11H2,1H3,(H2,18,21)/p+1/fC17H22N3O/h20H,18H2/q+1
InChI_3D	1S/C17H21N3O/c1-2-7-20-8-3-4-13(11-20)15-10-19-16-6-5-12(17(18)21)9-14(15)16/h4-6,9-10,19H,2-3,7-8,11H2,1H3,(H2,18,21)/p+1
AuxInfo	1/1/N:15,16,12,9,1,2,17,14,3,4,13,7,10,5,6,8,11,20,18,19,21/F:m/rA:43cCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s6d9;s7;s9;s10;s12;;s15;s16;s4s8;s13s14s17;s11;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s20;s20;s19;/rC:0,1.0058,0;.868,1.5138,0;.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;-.8653,-.5013,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;7.6107,-.6665,0;6.728,-1.1364,0;5.8453,-1.6063,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8639,-1.5013,0;-1.732,-.0025,0;-.4337,1.2545,0;.868,2.0138,0;.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;7.3758,-.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;-.4305,-1.7506,0;-1.2965,-1.7519,0;4.607,-2.8237,0;
Duplicates	CHEMBL103515_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103515_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103515_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103515_p7.sdf