CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107971_p7 (8530)

Formula C₂₅H₃₀N₃O₃

MW 420.53

InChIKey NBYAEDFZTJFASW-KPRMIYCTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 5.105

PSA 52.17

MR 126.005

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.86145

PM7_Total_Energy_ev -4910.79489

PM7_Electronic_Energy_ev -43884.21902

PM7_Dipole_Debye 20.65779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.83

PM7_LUMO_Energy_ev -3.771

PM7_COSMO_Area_square_ang 445.29

PM7_COSMO_Volue_cubic_ang 514.33

PM7_Electron_Affinity_ev 3.771

PM7_Ionization_Energy_ev 10.83

PM7_Energy_Gap_ev 7.059

PM7_Global_Hardness_ev 3.5295

PM7_Global_Softness_ev 0.2833262501770789

PM7_Chemical_Potential_ev -7.3005

PM7_Electronigativity_ev 7.3005

PM7_Back_Donation_Energy_ev -0.882375

PM7_Electrophilicity_ev 7.550262112197195

OPENEYE_Name ~{N}-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-~{N}-(3-piperidin-1-ium-1-ylpropyl)isoxazol-5-amine

SMILES c1ccc(cc1)c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCC[NH+]5CCCCC5

Canonical_SMILES C1CC[NH+](CC1)CCCN(c1onc(c1)c1ccccc1)Cc1ccc2c(c1)OCO2

InChI 1/C25H29N3O3/c1-3-8-21(9-4-1)22-17-25(31-26-22)28(15-7-14-27-12-5-2-6-13-27)18-20-10-11-23-24(16-20)30-19-29-23/h1,3-4,8-11,16-17H,2,5-7,12-15,18-19H2/p+1/fC25H30N3O3/h27H/q+1

InChI_3D 1S/C25H29N3O3/c1-3-8-21(9-4-1)22-17-25(31-26-22)28(15-7-14-27-12-5-2-6-13-27)18-20-10-11-23-24(16-20)30-19-29-23/h1,3-4,8-11,16-17H,2,5-7,12-15,18-19H2/p+1

AuxInfo 1/1/N:1,16,2,3,17,18,23,4,5,6,7,19,20,24,25,8,9,22,21,11,10,14,12,13,15,26,27,28,30,31,29/E:(3,4)(5,6)(8,9)(12,13)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s7;s8d12;s9s10;d9;;s16;s16;s17;s18;;s11;;s23;s23;d14;s19s20s24;s15s22s25;s15s26;s12s21;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:-8.3531,7.0101,0;-7.5259,7.572,0;-8.2859,6.0123,0;-6.6223,7.1316,0;-7.3823,5.572,0;-3.027,8.2939,0;-2.6891,9.2412,0;-1.3952,7.7009,0;-4.7634,6.1629,0;-6.5459,6.1294,0;-2.3801,7.5238,0;-1.6978,9.4106,0;-1.05,8.6395,0;-5.6469,5.6913,0;-4.0449,5.4675,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.1872,10.0218,0;-2.7202,6.5835,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-5.4739,4.7048,0;0,2.0104,0;-3.0604,5.6431,0;-4.4789,4.5662,0;-1.1645,10.2648,0;-.1164,9.0172,0;-8.8026,7.2291,0;-7.5617,8.0707,0;-8.7008,5.7332,0;-6.2087,7.4126,0;-7.3487,5.0731,0;-3.5191,8.2054,0;-3.0107,9.624,0;-1.0738,7.3179,0;-4.6939,6.658,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.1179,10.517,0;.3125,10.0047,0;-2.25,6.4134,0;-3.1904,6.7535,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;.3221,2.3928,0;

Duplicates CHEMBL107971_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107971_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107971_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107971_p7.sdf

Formula	C₂₅H₃₀N₃O₃
MW	420.53
InChIKey	NBYAEDFZTJFASW-KPRMIYCTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	5.105
PSA	52.17
MR	126.005
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.86145
PM7_Total_Energy_ev	-4910.79489
PM7_Electronic_Energy_ev	-43884.21902
PM7_Dipole_Debye	20.65779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.83
PM7_LUMO_Energy_ev	-3.771
PM7_COSMO_Area_square_ang	445.29
PM7_COSMO_Volue_cubic_ang	514.33
PM7_Electron_Affinity_ev	3.771
PM7_Ionization_Energy_ev	10.83
PM7_Energy_Gap_ev	7.059
PM7_Global_Hardness_ev	3.5295
PM7_Global_Softness_ev	0.2833262501770789
PM7_Chemical_Potential_ev	-7.3005
PM7_Electronigativity_ev	7.3005
PM7_Back_Donation_Energy_ev	-0.882375
PM7_Electrophilicity_ev	7.550262112197195
OPENEYE_Name	~{N}-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-~{N}-(3-piperidin-1-ium-1-ylpropyl)isoxazol-5-amine
SMILES	c1ccc(cc1)c2cc(on2)N(Cc3ccc4c(c3)OCO4)CCC[NH+]5CCCCC5
Canonical_SMILES	C1CC[NH+](CC1)CCCN(c1onc(c1)c1ccccc1)Cc1ccc2c(c1)OCO2
InChI	1/C25H29N3O3/c1-3-8-21(9-4-1)22-17-25(31-26-22)28(15-7-14-27-12-5-2-6-13-27)18-20-10-11-23-24(16-20)30-19-29-23/h1,3-4,8-11,16-17H,2,5-7,12-15,18-19H2/p+1/fC25H30N3O3/h27H/q+1
InChI_3D	1S/C25H29N3O3/c1-3-8-21(9-4-1)22-17-25(31-26-22)28(15-7-14-27-12-5-2-6-13-27)18-20-10-11-23-24(16-20)30-19-29-23/h1,3-4,8-11,16-17H,2,5-7,12-15,18-19H2/p+1
AuxInfo	1/1/N:1,16,2,3,17,18,23,4,5,6,7,19,20,24,25,8,9,22,21,11,10,14,12,13,15,26,27,28,30,31,29/E:(3,4)(5,6)(8,9)(12,13)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s7;s8d12;s9s10;d9;;s16;s16;s17;s18;;s11;;s23;s23;d14;s19s20s24;s15s22s25;s15s26;s12s21;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:-8.3531,7.0101,0;-7.5259,7.572,0;-8.2859,6.0123,0;-6.6223,7.1316,0;-7.3823,5.572,0;-3.027,8.2939,0;-2.6891,9.2412,0;-1.3952,7.7009,0;-4.7634,6.1629,0;-6.5459,6.1294,0;-2.3801,7.5238,0;-1.6978,9.4106,0;-1.05,8.6395,0;-5.6469,5.6913,0;-4.0449,5.4675,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.1872,10.0218,0;-2.7202,6.5835,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-5.4739,4.7048,0;0,2.0104,0;-3.0604,5.6431,0;-4.4789,4.5662,0;-1.1645,10.2648,0;-.1164,9.0172,0;-8.8026,7.2291,0;-7.5617,8.0707,0;-8.7008,5.7332,0;-6.2087,7.4126,0;-7.3487,5.0731,0;-3.5191,8.2054,0;-3.0107,9.624,0;-1.0738,7.3179,0;-4.6939,6.658,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.1179,10.517,0;.3125,10.0047,0;-2.25,6.4134,0;-3.1904,6.7535,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;.3221,2.3928,0;
Duplicates	CHEMBL107971_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107971_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107971_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107971_p7.sdf