CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103515_p0 (3625)

Formula C₁₇H₂₁N₃O

MW 283.37

InChIKey ZTTUIDZWNYTSRP-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 3.4041

PSA 62.12

MR 90.0236

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.54853

PM7_Total_Energy_ev -3225.19308

PM7_Electronic_Energy_ev -23811.03312

PM7_Dipole_Debye 6.27322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 324.94

PM7_COSMO_Volue_cubic_ang 355.97

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -4.5295

PM7_Electronigativity_ev 4.5295

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 2.5489340601316934

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

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

Canonical_SMILES CCCN1CC(=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)/f/h18H2

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)

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:42cCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/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;/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;7.234,-3.0567,0;6.2562,-2.8474,0;5.2783,-2.638,0;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;7.3387,-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;-.4305,-1.7506,0;-1.2965,-1.7519,0;

Duplicates CHEMBL103515_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103515_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103515_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103515_p0.sdf

Formula	C₁₇H₂₁N₃O
MW	283.37
InChIKey	ZTTUIDZWNYTSRP-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	3.4041
PSA	62.12
MR	90.0236
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.54853
PM7_Total_Energy_ev	-3225.19308
PM7_Electronic_Energy_ev	-23811.03312
PM7_Dipole_Debye	6.27322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	324.94
PM7_COSMO_Volue_cubic_ang	355.97
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-4.5295
PM7_Electronigativity_ev	4.5295
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	2.5489340601316934
OPENEYE_Name	3-[(1~{R})-1-propyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indole-5-carboxamide
SMILES	c1cc2c(cc1C(=O)N)c(c[nH]2)C3=CCCN(C3)CCC
Canonical_SMILES	CCCN1CC(=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)/f/h18H2
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)
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:42cCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/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;/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;7.234,-3.0567,0;6.2562,-2.8474,0;5.2783,-2.638,0;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;7.3387,-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;-.4305,-1.7506,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL103515_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103515_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103515_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103515_p0.sdf