CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101618_p0 (1727)

Formula C₁₇H₂₂N₂O

MW 270.37

InChIKey NGWPDZFMECWZHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.6135

PSA 28.26

MR 88.4207

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.63703

PM7_Total_Energy_ev -3051.69136

PM7_Electronic_Energy_ev -22563.09583

PM7_Dipole_Debye 3.05291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.13

PM7_LUMO_Energy_ev -0.153

PM7_COSMO_Area_square_ang 318.48

PM7_COSMO_Volue_cubic_ang 347.09

PM7_Electron_Affinity_ev 0.153

PM7_Ionization_Energy_ev 8.13

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -4.1415

PM7_Electronigativity_ev 4.1415

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 2.150184561865363

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

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

Canonical_SMILES CCCN1CCC=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

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

AuxInfo 1/0/N:14,15,16,11,9,2,1,17,13,3,4,12,10,8,5,6,7,18,19,20/rA:42cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.234,-3.0567,0;-.8639,-1.5013,0;6.2562,-2.8474,0;5.2783,-2.638,0;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;7.3387,-2.5678,0;7.1293,-3.5457,0;7.7229,-3.1614,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;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;

Duplicates CHEMBL101618_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101618_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101618_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101618_p0.sdf

Formula	C₁₇H₂₂N₂O
MW	270.37
InChIKey	NGWPDZFMECWZHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.6135
PSA	28.26
MR	88.4207
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.63703
PM7_Total_Energy_ev	-3051.69136
PM7_Electronic_Energy_ev	-22563.09583
PM7_Dipole_Debye	3.05291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.13
PM7_LUMO_Energy_ev	-0.153
PM7_COSMO_Area_square_ang	318.48
PM7_COSMO_Volue_cubic_ang	347.09
PM7_Electron_Affinity_ev	0.153
PM7_Ionization_Energy_ev	8.13
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-4.1415
PM7_Electronigativity_ev	4.1415
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	2.150184561865363
OPENEYE_Name	5-methoxy-3-[(1~{R})-1-propyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indole
SMILES	c1cc(cc2c1[nH]cc2C3=CCCN(C3)CCC)OC
Canonical_SMILES	CCCN1CCC=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
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
AuxInfo	1/0/N:14,15,16,11,9,2,1,17,13,3,4,12,10,8,5,6,7,18,19,20/rA:42cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.234,-3.0567,0;-.8639,-1.5013,0;6.2562,-2.8474,0;5.2783,-2.638,0;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;7.3387,-2.5678,0;7.1293,-3.5457,0;7.7229,-3.1614,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;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;
Duplicates	CHEMBL101618_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101618_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101618_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101618_p0.sdf