CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108375_p0 (8948)

Formula C₂₃H₂₃NO₂

MW 345.44

InChIKey CRULMHGTCPWBCB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 3.9266

PSA 21.7

MR 108.398

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.56489

PM7_Total_Energy_ev -3909.68265

PM7_Electronic_Energy_ev -28913.06812

PM7_Dipole_Debye 2.39286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -0.151

PM7_COSMO_Area_square_ang 394.91

PM7_COSMO_Volue_cubic_ang 426.35

PM7_Electron_Affinity_ev 0.151

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 8.532

PM7_Global_Hardness_ev 4.266

PM7_Global_Softness_ev 0.23441162681669012

PM7_Chemical_Potential_ev -4.417

PM7_Electronigativity_ev 4.417

PM7_Back_Donation_Energy_ev -1.0665

PM7_Electrophilicity_ev 2.2866724097515236

OPENEYE_Name (1~{R})-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]-4-phenyl-3,6-dihydro-2~{H}-pyridine

SMILES C(#CCCN1CC=C(CC1)c2ccccc2)c3ccc4c(c3)OCCO4

Canonical_SMILES c1ccc(cc1)C1=CCN(CC1)CCC#Cc1ccc2c(c1)OCCO2

InChI 1/C23H23NO2/c1-2-7-20(8-3-1)21-11-14-24(15-12-21)13-5-4-6-19-9-10-22-23(18-19)26-17-16-25-22/h1-3,7-11,18H,5,12-17H2

InChI_3D 1S/C23H23NO2/c1-2-7-20(8-3-1)21-11-14-24(15-12-21)13-5-4-6-19-9-10-22-23(18-19)26-17-16-25-22/h1-3,7-11,18H,5,12-17H2

AuxInfo 1/0/N:3,4,5,2,22,1,7,8,6,9,15,18,23,17,19,20,21,10,11,12,16,13,14,24,25,26/E:(2,3)(7,8)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;;s1s6d10;d7s8;s9;s10d13;;s12d15;s15;s16;s18;;s20;s2;s22;s17s19s23;s13s20;s14s21;s3;s4;s5;s6;s7;s8;s9;s10;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:0,6.0104,0;0,5.0104,0;0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8702,7.5145,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8746,8.52,0;.8658,7.5119,0;0,7.0104,0;0,-1,0;-.0002,9.0165,0;.8707,8.5135,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.8689,10.5213,0;1.7398,10.0183,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.0049,10.0193,0;1.7368,9.0134,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3029,7.2638,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3073,8.7706,0;1.2983,7.2611,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.548,10.9048,0;1.1906,10.904,0;1.9113,10.488,0;2.232,9.9305,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL108375_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108375_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108375_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108375_p0.sdf

Formula	C₂₃H₂₃NO₂
MW	345.44
InChIKey	CRULMHGTCPWBCB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	3.9266
PSA	21.7
MR	108.398
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.56489
PM7_Total_Energy_ev	-3909.68265
PM7_Electronic_Energy_ev	-28913.06812
PM7_Dipole_Debye	2.39286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-0.151
PM7_COSMO_Area_square_ang	394.91
PM7_COSMO_Volue_cubic_ang	426.35
PM7_Electron_Affinity_ev	0.151
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	8.532
PM7_Global_Hardness_ev	4.266
PM7_Global_Softness_ev	0.23441162681669012
PM7_Chemical_Potential_ev	-4.417
PM7_Electronigativity_ev	4.417
PM7_Back_Donation_Energy_ev	-1.0665
PM7_Electrophilicity_ev	2.2866724097515236
OPENEYE_Name	(1~{R})-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]-4-phenyl-3,6-dihydro-2~{H}-pyridine
SMILES	C(#CCCN1CC=C(CC1)c2ccccc2)c3ccc4c(c3)OCCO4
Canonical_SMILES	c1ccc(cc1)C1=CCN(CC1)CCC#Cc1ccc2c(c1)OCCO2
InChI	1/C23H23NO2/c1-2-7-20(8-3-1)21-11-14-24(15-12-21)13-5-4-6-19-9-10-22-23(18-19)26-17-16-25-22/h1-3,7-11,18H,5,12-17H2
InChI_3D	1S/C23H23NO2/c1-2-7-20(8-3-1)21-11-14-24(15-12-21)13-5-4-6-19-9-10-22-23(18-19)26-17-16-25-22/h1-3,7-11,18H,5,12-17H2
AuxInfo	1/0/N:3,4,5,2,22,1,7,8,6,9,15,18,23,17,19,20,21,10,11,12,16,13,14,24,25,26/E:(2,3)(7,8)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;;s1s6d10;d7s8;s9;s10d13;;s12d15;s15;s16;s18;;s20;s2;s22;s17s19s23;s13s20;s14s21;s3;s4;s5;s6;s7;s8;s9;s10;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:0,6.0104,0;0,5.0104,0;0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8702,7.5145,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8746,8.52,0;.8658,7.5119,0;0,7.0104,0;0,-1,0;-.0002,9.0165,0;.8707,8.5135,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.8689,10.5213,0;1.7398,10.0183,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.0049,10.0193,0;1.7368,9.0134,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3029,7.2638,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3073,8.7706,0;1.2983,7.2611,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.548,10.9048,0;1.1906,10.904,0;1.9113,10.488,0;2.232,9.9305,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL108375_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108375_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108375_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108375_p0.sdf