CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101051_p0 (1113)

Formula C₁₅H₁₇N₃O

MW 255.32

InChIKey ZAXZFFXJFLVHCX-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

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 1.14

logP 2.6239

PSA 62.12

MR 80.4096

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.10009

PM7_Total_Energy_ev -2925.30952

PM7_Electronic_Energy_ev -20331.27152

PM7_Dipole_Debye 6.29257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 286.94

PM7_COSMO_Volue_cubic_ang 312.85

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -4.5345

PM7_Electronigativity_ev 4.5345

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 2.553929977642529

OPENEYE_Name 3-[(1~{R})-1-methyl-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)C

Canonical_SMILES CN1CCC=C(C1)c1c[nH]c2c1cc(cc2)C(=O)N

InChI 1/C15H17N3O/c1-18-6-2-3-11(9-18)13-8-17-14-5-4-10(15(16)19)7-12(13)14/h3-5,7-8,17H,2,6,9H2,1H3,(H2,16,19)/f/h16H2

InChI_3D 1S/C15H17N3O/c1-18-6-2-3-11(9-18)13-8-17-14-5-4-10(15(16)19)7-12(13)14/h3-5,7-8,17H,2,6,9H2,1H3,(H2,16,19)

AuxInfo 1/1/N:15,12,9,1,2,14,3,4,13,7,10,5,6,8,11,18,16,17,19/F:m/rA:36cCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s6d9;s7;s9;s10;s12;;s4s8;s13s14s15;s11;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s18;s18;/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;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;5.383,-2.1491,0;5.1736,-3.1269,0;5.7673,-2.7427,0;2.8483,1.7924,0;-.4305,-1.7506,0;-1.2965,-1.7519,0;

Duplicates CHEMBL101051_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101051_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101051_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101051_p0.sdf

Formula	C₁₅H₁₇N₃O
MW	255.32
InChIKey	ZAXZFFXJFLVHCX-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
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	1.14
logP	2.6239
PSA	62.12
MR	80.4096
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.10009
PM7_Total_Energy_ev	-2925.30952
PM7_Electronic_Energy_ev	-20331.27152
PM7_Dipole_Debye	6.29257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	286.94
PM7_COSMO_Volue_cubic_ang	312.85
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-4.5345
PM7_Electronigativity_ev	4.5345
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	2.553929977642529
OPENEYE_Name	3-[(1~{R})-1-methyl-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)C
Canonical_SMILES	CN1CCC=C(C1)c1c[nH]c2c1cc(cc2)C(=O)N
InChI	1/C15H17N3O/c1-18-6-2-3-11(9-18)13-8-17-14-5-4-10(15(16)19)7-12(13)14/h3-5,7-8,17H,2,6,9H2,1H3,(H2,16,19)/f/h16H2
InChI_3D	1S/C15H17N3O/c1-18-6-2-3-11(9-18)13-8-17-14-5-4-10(15(16)19)7-12(13)14/h3-5,7-8,17H,2,6,9H2,1H3,(H2,16,19)
AuxInfo	1/1/N:15,12,9,1,2,14,3,4,13,7,10,5,6,8,11,18,16,17,19/F:m/rA:36cCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s6d9;s7;s9;s10;s12;;s4s8;s13s14s15;s11;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s18;s18;/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;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;5.383,-2.1491,0;5.1736,-3.1269,0;5.7673,-2.7427,0;2.8483,1.7924,0;-.4305,-1.7506,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL101051_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101051_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101051_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101051_p0.sdf