CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185263_p0 (2527026)

Formula C₂₁H₃₂N₂O₄

MW 376.49

InChIKey KJTANWCXDGQBBZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 2.9299

PSA 60.03

MR 108.746

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.19822

PM7_Total_Energy_ev -4563.55923

PM7_Electronic_Energy_ev -40868.41922

PM7_Dipole_Debye 2.79668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev 0.208

PM7_COSMO_Area_square_ang 392.78

PM7_COSMO_Volue_cubic_ang 492.67

PM7_Electron_Affinity_ev -0.208

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 8.706

PM7_Global_Hardness_ev 4.353

PM7_Global_Softness_ev 0.22972662531587412

PM7_Chemical_Potential_ev -4.145

PM7_Electronigativity_ev 4.145

PM7_Back_Donation_Energy_ev -1.08825

PM7_Electrophilicity_ev 1.973469446358833

OPENEYE_Name (3~{S})-~{N}-cyclopropyl-~{N}-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]piperidine-3-carboxamide

SMILES c1cc(c(cc1CN(C(=O)C2CCCNC2)C3CC3)OCCCOC)OC

Canonical_SMILES COCCCOc1cc(ccc1OC)CN(C(=O)[C@H]1CCCNC1)C1CC1

InChI 1/C21H32N2O4/c1-25-11-4-12-27-20-13-16(6-9-19(20)26-2)15-23(18-7-8-18)21(24)17-5-3-10-22-14-17/h6,9,13,17-18,22H,3-5,7-8,10-12,14-15H2,1-2H3

InChI_3D 1S/C21H32N2O4/c1-25-11-4-12-27-20-13-16(6-9-19(20)26-2)15-23(18-7-8-18)21(24)17-5-3-10-22-14-17/h6,9,13,17-18,22H,3-5,7-8,10-12,14-15H2,1-2H3/t17-/m0/s1

AuxInfo 1/0/N:17,16,8,19,9,1,10,11,2,12,21,20,3,13,18,4,14,15,5,6,7,22,23,24,27,25,26/E:(7,8)/rA:59cCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;s10;s8;;s7s9s13;s10s11;;;s4;;s19;s19;s12s13;s7s15s18;d7;s5s16;s6s20;s17s21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:3.1883,-2.6133,0;2.8495,-3.5542,0;1.5576,-2.0207,0;2.5474,-1.8457,0;1.8597,-3.7292,0;1.2087,-2.9634,0;2.5912,.7997,0;-.8675,.4975,0;;4.9587,1.3372,0;5.8244,.8366,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.957,.3353,0;2.1663,-5.4339,0;-3.2788,-3.9925,0;2.8903,-.9063,0;-.4592,-5.0172,0;-.1176,-4.0773,0;-1.3991,-4.6756,0;0,2.0104,0;3.2333,.0331,0;2.9341,1.7391,0;1.5209,-4.6701,0;.2239,-3.1375,0;-2.3389,-4.3341,0;3.6807,-2.5262,0;3.1716,-3.9366,0;1.2371,-1.6369,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;5.1301,1.8068,0;4.4664,1.4246,0;6.1458,.4536,0;6.1459,1.2196,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;5.1279,-.1346,0;1.7844,-5.7566,0;2.5482,-5.1112,0;2.489,-5.8158,0;-3.4496,-4.4624,0;-3.108,-3.5226,0;-3.7487,-3.8217,0;2.4206,-.7348,0;3.36,-1.0778,0;-.63,-5.4871,0;.0107,-5.188,0;-.5876,-3.9066,0;.3523,-4.2481,0;-1.5698,-5.1456,0;-1.2283,-4.2057,0;0,2.5104,0;

Duplicates CHEMBL5185263_p0;CHEMBL5205574_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185263_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185263_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185263_p0.sdf

Formula	C₂₁H₃₂N₂O₄
MW	376.49
InChIKey	KJTANWCXDGQBBZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	2.9299
PSA	60.03
MR	108.746
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.19822
PM7_Total_Energy_ev	-4563.55923
PM7_Electronic_Energy_ev	-40868.41922
PM7_Dipole_Debye	2.79668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	0.208
PM7_COSMO_Area_square_ang	392.78
PM7_COSMO_Volue_cubic_ang	492.67
PM7_Electron_Affinity_ev	-0.208
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	8.706
PM7_Global_Hardness_ev	4.353
PM7_Global_Softness_ev	0.22972662531587412
PM7_Chemical_Potential_ev	-4.145
PM7_Electronigativity_ev	4.145
PM7_Back_Donation_Energy_ev	-1.08825
PM7_Electrophilicity_ev	1.973469446358833
OPENEYE_Name	(3~{S})-~{N}-cyclopropyl-~{N}-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]piperidine-3-carboxamide
SMILES	c1cc(c(cc1CN(C(=O)C2CCCNC2)C3CC3)OCCCOC)OC
Canonical_SMILES	COCCCOc1cc(ccc1OC)CN(C(=O)[C@H]1CCCNC1)C1CC1
InChI	1/C21H32N2O4/c1-25-11-4-12-27-20-13-16(6-9-19(20)26-2)15-23(18-7-8-18)21(24)17-5-3-10-22-14-17/h6,9,13,17-18,22H,3-5,7-8,10-12,14-15H2,1-2H3
InChI_3D	1S/C21H32N2O4/c1-25-11-4-12-27-20-13-16(6-9-19(20)26-2)15-23(18-7-8-18)21(24)17-5-3-10-22-14-17/h6,9,13,17-18,22H,3-5,7-8,10-12,14-15H2,1-2H3/t17-/m0/s1
AuxInfo	1/0/N:17,16,8,19,9,1,10,11,2,12,21,20,3,13,18,4,14,15,5,6,7,22,23,24,27,25,26/E:(7,8)/rA:59cCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;s10;s8;;s7s9s13;s10s11;;;s4;;s19;s19;s12s13;s7s15s18;d7;s5s16;s6s20;s17s21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:3.1883,-2.6133,0;2.8495,-3.5542,0;1.5576,-2.0207,0;2.5474,-1.8457,0;1.8597,-3.7292,0;1.2087,-2.9634,0;2.5912,.7997,0;-.8675,.4975,0;;4.9587,1.3372,0;5.8244,.8366,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.957,.3353,0;2.1663,-5.4339,0;-3.2788,-3.9925,0;2.8903,-.9063,0;-.4592,-5.0172,0;-.1176,-4.0773,0;-1.3991,-4.6756,0;0,2.0104,0;3.2333,.0331,0;2.9341,1.7391,0;1.5209,-4.6701,0;.2239,-3.1375,0;-2.3389,-4.3341,0;3.6807,-2.5262,0;3.1716,-3.9366,0;1.2371,-1.6369,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;5.1301,1.8068,0;4.4664,1.4246,0;6.1458,.4536,0;6.1459,1.2196,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;5.1279,-.1346,0;1.7844,-5.7566,0;2.5482,-5.1112,0;2.489,-5.8158,0;-3.4496,-4.4624,0;-3.108,-3.5226,0;-3.7487,-3.8217,0;2.4206,-.7348,0;3.36,-1.0778,0;-.63,-5.4871,0;.0107,-5.188,0;-.5876,-3.9066,0;.3523,-4.2481,0;-1.5698,-5.1456,0;-1.2283,-4.2057,0;0,2.5104,0;
Duplicates	CHEMBL5185263_p0;CHEMBL5205574_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185263_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185263_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185263_p0.sdf