CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101618_p7 (1728)

Formula C₁₇H₂₃N₂O

MW 271.38

InChIKey NGWPDZFMECWZHM-VFOJGGBZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.8277

PSA 29.46

MR 89.3834

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.1562

PM7_Total_Energy_ev -3059.26278

PM7_Electronic_Energy_ev -22958.21739

PM7_Dipole_Debye 12.73617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.813

PM7_LUMO_Energy_ev -3.575

PM7_COSMO_Area_square_ang 320.68

PM7_COSMO_Volue_cubic_ang 351.21

PM7_Electron_Affinity_ev 3.575

PM7_Ionization_Energy_ev 10.813

PM7_Energy_Gap_ev 7.238

PM7_Global_Hardness_ev 3.619

PM7_Global_Softness_ev 0.27631942525559544

PM7_Chemical_Potential_ev -7.194

PM7_Electronigativity_ev 7.194

PM7_Back_Donation_Energy_ev -0.90475

PM7_Electrophilicity_ev 7.150267477203648

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

SMILES c1cc(cc2c1[nH]cc2C3=CCC[NH+](C3)CCC)OC

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

InChI 1/C17H22N2O/c1-3-8-19-9-4-5-13(12-19)16-11-18-17-7-6-14(20-2)10-15(16)17/h5-7,10-11,18H,3-4,8-9,12H2,1-2H3/p+1/fC17H23N2O/h19H/q+1

InChI_3D 1S/C17H22N2O/c1-3-8-19-9-4-5-13(12-19)16-11-18-17-7-6-14(20-2)10-15(16)17/h5-7,10-11,18H,3-4,8-9,12H2,1-2H3/p+1

AuxInfo 1/1/N:14,15,16,11,9,2,1,17,13,3,4,12,10,8,5,6,7,18,19,20/F:m/rA:43cCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;;s14;s16;s4s7;s12s13s17;s8s15;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;/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;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;7.6107,-.6665,0;-.8639,-1.5013,0;6.728,-1.1364,0;5.8453,-1.6063,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8653,-.5013,0;.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;7.3758,-.2252,0;8.0521,-.4316,0;7.8457,-1.1079,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.9629,-1.5778,0;6.4931,-.6951,0;6.0802,-2.0477,0;5.6103,-1.165,0;2.8483,1.7924,0;4.607,-2.8237,0;

Duplicates CHEMBL101618_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101618_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101618_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101618_p7.sdf

Formula	C₁₇H₂₃N₂O
MW	271.38
InChIKey	NGWPDZFMECWZHM-VFOJGGBZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.8277
PSA	29.46
MR	89.3834
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.1562
PM7_Total_Energy_ev	-3059.26278
PM7_Electronic_Energy_ev	-22958.21739
PM7_Dipole_Debye	12.73617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.813
PM7_LUMO_Energy_ev	-3.575
PM7_COSMO_Area_square_ang	320.68
PM7_COSMO_Volue_cubic_ang	351.21
PM7_Electron_Affinity_ev	3.575
PM7_Ionization_Energy_ev	10.813
PM7_Energy_Gap_ev	7.238
PM7_Global_Hardness_ev	3.619
PM7_Global_Softness_ev	0.27631942525559544
PM7_Chemical_Potential_ev	-7.194
PM7_Electronigativity_ev	7.194
PM7_Back_Donation_Energy_ev	-0.90475
PM7_Electrophilicity_ev	7.150267477203648
OPENEYE_Name	5-methoxy-3-[(1~{R})-1-propyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indole
SMILES	c1cc(cc2c1[nH]cc2C3=CCC[NH+](C3)CCC)OC
Canonical_SMILES	CCC[N@@H+]1CCC=C(C1)c1c[nH]c2c1cc(OC)cc2
InChI	1/C17H22N2O/c1-3-8-19-9-4-5-13(12-19)16-11-18-17-7-6-14(20-2)10-15(16)17/h5-7,10-11,18H,3-4,8-9,12H2,1-2H3/p+1/fC17H23N2O/h19H/q+1
InChI_3D	1S/C17H22N2O/c1-3-8-19-9-4-5-13(12-19)16-11-18-17-7-6-14(20-2)10-15(16)17/h5-7,10-11,18H,3-4,8-9,12H2,1-2H3/p+1
AuxInfo	1/1/N:14,15,16,11,9,2,1,17,13,3,4,12,10,8,5,6,7,18,19,20/F:m/rA:43cCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;;s14;s16;s4s7;s12s13s17;s8s15;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;/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;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;7.6107,-.6665,0;-.8639,-1.5013,0;6.728,-1.1364,0;5.8453,-1.6063,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8653,-.5013,0;.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;7.3758,-.2252,0;8.0521,-.4316,0;7.8457,-1.1079,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.9629,-1.5778,0;6.4931,-.6951,0;6.0802,-2.0477,0;5.6103,-1.165,0;2.8483,1.7924,0;4.607,-2.8237,0;
Duplicates	CHEMBL101618_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101618_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101618_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101618_p7.sdf