CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111790_p7 (12883)

Formula C₂₄H₃₀N₃O

MW 376.52

InChIKey XUXAULMFAAVOKM-ILFOINPONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.71

logP 5.3763

PSA 33.71

MR 119.942

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.08185

PM7_Total_Energy_ev -4198.22732

PM7_Electronic_Energy_ev -37295.25247

PM7_Dipole_Debye 19.94328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.984

PM7_LUMO_Energy_ev -3.762

PM7_COSMO_Area_square_ang 420.21

PM7_COSMO_Volue_cubic_ang 485.77

PM7_Electron_Affinity_ev 3.762

PM7_Ionization_Energy_ev 10.984

PM7_Energy_Gap_ev 7.222

PM7_Global_Hardness_ev 3.611

PM7_Global_Softness_ev 0.27693159789531985

PM7_Chemical_Potential_ev -7.373

PM7_Electronigativity_ev 7.373

PM7_Back_Donation_Energy_ev -0.90275

PM7_Electrophilicity_ev 7.527157158681805

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

SMILES c1ccc(cc1)c2cc(on2)N(Cc3ccccc3)CCC[NH+]4CCCCC4

Canonical_SMILES C1CC[NH+](CC1)CCCN(c1onc(c1)c1ccccc1)Cc1ccccc1

InChI 1/C24H29N3O/c1-4-11-21(12-5-1)20-27(18-10-17-26-15-8-3-9-16-26)24-19-23(25-28-24)22-13-6-2-7-14-22/h1-2,4-7,11-14,19H,3,8-10,15-18,20H2/p+1/fC24H30N3O/h26H/q+1

InChI_3D 1S/C24H29N3O/c1-4-11-21(12-5-1)20-27(18-10-17-26-15-8-3-9-16-26)24-19-23(25-28-24)22-13-6-2-7-14-22/h1-2,4-7,11-14,19H,3,8-10,15-18,20H2/p+1

AuxInfo 1/1/N:2,1,16,5,6,3,4,17,18,22,9,10,7,8,19,20,23,24,11,21,13,12,14,15,25,26,27,28/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s11s12;d11;;s16;s16;s17;s18;s13;;s22;s22;d14;s19s20s23;s15s21s24;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:-8.3531,7.0101,0;-1.6962,9.4143,0;-7.5259,7.572,0;-8.2859,6.0123,0;-1.0496,8.6514,0;-2.6812,9.2416,0;-6.6223,7.1316,0;-7.3823,5.572,0;-1.3916,7.7061,0;-3.0231,8.2963,0;-4.7634,6.1629,0;-6.5459,6.1294,0;-2.3801,7.5238,0;-5.6469,5.6913,0;-4.0449,5.4675,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-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;-8.8026,7.2291,0;-1.5261,9.8845,0;-7.5617,8.0707,0;-8.7008,5.7332,0;-.5575,8.7399,0;-3.0028,9.6245,0;-6.2087,7.4126,0;-7.3487,5.0731,0;-1.0683,7.3247,0;-3.5156,8.21,0;-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;-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 CHEMBL111790_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111790_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111790_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111790_p7.sdf

Formula	C₂₄H₃₀N₃O
MW	376.52
InChIKey	XUXAULMFAAVOKM-ILFOINPONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.71
logP	5.3763
PSA	33.71
MR	119.942
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.08185
PM7_Total_Energy_ev	-4198.22732
PM7_Electronic_Energy_ev	-37295.25247
PM7_Dipole_Debye	19.94328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.984
PM7_LUMO_Energy_ev	-3.762
PM7_COSMO_Area_square_ang	420.21
PM7_COSMO_Volue_cubic_ang	485.77
PM7_Electron_Affinity_ev	3.762
PM7_Ionization_Energy_ev	10.984
PM7_Energy_Gap_ev	7.222
PM7_Global_Hardness_ev	3.611
PM7_Global_Softness_ev	0.27693159789531985
PM7_Chemical_Potential_ev	-7.373
PM7_Electronigativity_ev	7.373
PM7_Back_Donation_Energy_ev	-0.90275
PM7_Electrophilicity_ev	7.527157158681805
OPENEYE_Name	~{N}-benzyl-3-phenyl-~{N}-(3-piperidin-1-ium-1-ylpropyl)isoxazol-5-amine
SMILES	c1ccc(cc1)c2cc(on2)N(Cc3ccccc3)CCC[NH+]4CCCCC4
Canonical_SMILES	C1CC[NH+](CC1)CCCN(c1onc(c1)c1ccccc1)Cc1ccccc1
InChI	1/C24H29N3O/c1-4-11-21(12-5-1)20-27(18-10-17-26-15-8-3-9-16-26)24-19-23(25-28-24)22-13-6-2-7-14-22/h1-2,4-7,11-14,19H,3,8-10,15-18,20H2/p+1/fC24H30N3O/h26H/q+1
InChI_3D	1S/C24H29N3O/c1-4-11-21(12-5-1)20-27(18-10-17-26-15-8-3-9-16-26)24-19-23(25-28-24)22-13-6-2-7-14-22/h1-2,4-7,11-14,19H,3,8-10,15-18,20H2/p+1
AuxInfo	1/1/N:2,1,16,5,6,3,4,17,18,22,9,10,7,8,19,20,23,24,11,21,13,12,14,15,25,26,27,28/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s11s12;d11;;s16;s16;s17;s18;s13;;s22;s22;d14;s19s20s23;s15s21s24;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:-8.3531,7.0101,0;-1.6962,9.4143,0;-7.5259,7.572,0;-8.2859,6.0123,0;-1.0496,8.6514,0;-2.6812,9.2416,0;-6.6223,7.1316,0;-7.3823,5.572,0;-1.3916,7.7061,0;-3.0231,8.2963,0;-4.7634,6.1629,0;-6.5459,6.1294,0;-2.3801,7.5238,0;-5.6469,5.6913,0;-4.0449,5.4675,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-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;-8.8026,7.2291,0;-1.5261,9.8845,0;-7.5617,8.0707,0;-8.7008,5.7332,0;-.5575,8.7399,0;-3.0028,9.6245,0;-6.2087,7.4126,0;-7.3487,5.0731,0;-1.0683,7.3247,0;-3.5156,8.21,0;-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;-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	CHEMBL111790_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111790_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111790_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111790_p7.sdf