CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103514_p0 (3623)

Formula C₁₈H₂₃N₃O

MW 297.4

InChIKey QRKWJXVBSPMYKB-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.6363

PSA 48.13

MR 96.2414

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.7403

PM7_Total_Energy_ev -3375.04963

PM7_Electronic_Energy_ev -25753.16352

PM7_Dipole_Debye 4.88132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.041

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 343.46

PM7_COSMO_Volue_cubic_ang 378.79

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 8.041

PM7_Energy_Gap_ev 7.838

PM7_Global_Hardness_ev 3.919

PM7_Global_Softness_ev 0.25516713447307987

PM7_Chemical_Potential_ev -4.122

PM7_Electronigativity_ev 4.122

PM7_Back_Donation_Energy_ev -0.97975

PM7_Electrophilicity_ev 2.1677575912222506

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

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

Canonical_SMILES CCCN1CCC=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)/f/h20H

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)

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:45cCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.234,-3.0567,0;6.2562,-2.8474,0;5.2783,-2.638,0;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;7.3387,-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;-1.2987,-.2519,0;

Duplicates CHEMBL103514_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103514_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103514_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103514_p0.sdf

Formula	C₁₈H₂₃N₃O
MW	297.4
InChIKey	QRKWJXVBSPMYKB-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.6363
PSA	48.13
MR	96.2414
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.7403
PM7_Total_Energy_ev	-3375.04963
PM7_Electronic_Energy_ev	-25753.16352
PM7_Dipole_Debye	4.88132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.041
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	343.46
PM7_COSMO_Volue_cubic_ang	378.79
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	8.041
PM7_Energy_Gap_ev	7.838
PM7_Global_Hardness_ev	3.919
PM7_Global_Softness_ev	0.25516713447307987
PM7_Chemical_Potential_ev	-4.122
PM7_Electronigativity_ev	4.122
PM7_Back_Donation_Energy_ev	-0.97975
PM7_Electrophilicity_ev	2.1677575912222506
OPENEYE_Name	~{N}-[3-[(1~{R})-1-propyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indol-5-yl]acetamide
SMILES	c1cc(cc2c1[nH]cc2C3=CCCN(C3)CCC)NC(=O)C
Canonical_SMILES	CCCN1CCC=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)/f/h20H
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)
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:45cCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.234,-3.0567,0;6.2562,-2.8474,0;5.2783,-2.638,0;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;7.3387,-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;-1.2987,-.2519,0;
Duplicates	CHEMBL103514_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103514_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103514_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103514_p0.sdf