CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106328_p7 (6654)

Formula C₂₁H₂₄N₃O₂

MW 350.44

InChIKey HDESVHGUWVZPSL-LJINQPGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.2245

PSA 49.77

MR 111.171

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.45732

PM7_Total_Energy_ev -4045.25371

PM7_Electronic_Energy_ev -33825.81185

PM7_Dipole_Debye 9.61078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.912

PM7_LUMO_Energy_ev -3.854

PM7_COSMO_Area_square_ang 369.03

PM7_COSMO_Volue_cubic_ang 437.48

PM7_Electron_Affinity_ev 3.854

PM7_Ionization_Energy_ev 10.912

PM7_Energy_Gap_ev 7.058

PM7_Global_Hardness_ev 3.529

PM7_Global_Softness_ev 0.2833663927458204

PM7_Chemical_Potential_ev -7.383

PM7_Electronigativity_ev 7.383

PM7_Back_Donation_Energy_ev -0.88225

PM7_Electrophilicity_ev 7.722965287616889

OPENEYE_Name (4-benzylpiperazin-4-ium-1-yl)-(6-methoxy-1~{H}-indol-5-yl)methanone

SMILES c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)c3cc4cc[nH]c4cc3OC

Canonical_SMILES COc1cc2[nH]ccc2cc1C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI 1/C21H23N3O2/c1-26-20-14-19-17(7-8-22-19)13-18(20)21(25)24-11-9-23(10-12-24)15-16-5-3-2-4-6-16/h2-8,13-14,22H,9-12,15H2,1H3/p+1/fC21H24N3O2/h23H/q+1

InChI_3D 1S/C21H23N3O2/c1-26-20-14-19-17(7-8-22-19)13-18(20)21(25)24-11-9-23(10-12-24)15-16-5-3-2-4-6-16/h2-8,13-14,22H,9-12,15H2,1H3/p+1

AuxInfo 1/1/N:20,1,2,3,4,5,6,9,18,19,16,17,7,8,21,12,10,11,13,14,15,22,24,23,25,26/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s6d7;s7;d4s5;d8s10;s8d11;s11;;;s16;s17;;s12;s9s13;s15s16s17;s18s19s21;d15;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s24;/rC:1.5623,-7.5237,0;.5785,-7.7036,0;1.9039,-6.5838,0;-.0702,-6.9357,0;1.2551,-5.816,0;2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;;.2648,-5.988,0;1.736,1.0058,0;0,1.0058,0;-1.5143,-.8772,0;-.6447,-2.3735,0;-2.3795,-2.376,0;-.6433,-3.3786,0;-2.3781,-3.3811,0;-.8705,2.5032,0;-.3805,-5.2242,0;2.6938,1.3169,0;-1.5128,-1.8772,0;-1.5099,-3.8874,0;-2.381,-.3784,0;-.8675,1.5032,0;1.885,-7.9057,0;.4098,-8.1742,0;2.3961,-6.4961,0;-.562,-7.0256,0;1.426,-5.3461,0;2.8483,-.788,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;-.4753,-1.9031,0;-.1521,-2.4592,0;-2.8719,-2.4631,0;-2.5503,-1.9061,0;-.1512,-3.2901,0;-.4698,-3.8476,0;-2.5502,-3.8506,0;-2.8704,-3.2941,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;-.7625,-5.5468,0;.0014,-4.9015,0;2.8483,1.7924,0;-1.8315,-4.2703,0;

Duplicates CHEMBL106328_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106328_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106328_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106328_p7.sdf

Formula	C₂₁H₂₄N₃O₂
MW	350.44
InChIKey	HDESVHGUWVZPSL-LJINQPGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.2245
PSA	49.77
MR	111.171
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.45732
PM7_Total_Energy_ev	-4045.25371
PM7_Electronic_Energy_ev	-33825.81185
PM7_Dipole_Debye	9.61078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.912
PM7_LUMO_Energy_ev	-3.854
PM7_COSMO_Area_square_ang	369.03
PM7_COSMO_Volue_cubic_ang	437.48
PM7_Electron_Affinity_ev	3.854
PM7_Ionization_Energy_ev	10.912
PM7_Energy_Gap_ev	7.058
PM7_Global_Hardness_ev	3.529
PM7_Global_Softness_ev	0.2833663927458204
PM7_Chemical_Potential_ev	-7.383
PM7_Electronigativity_ev	7.383
PM7_Back_Donation_Energy_ev	-0.88225
PM7_Electrophilicity_ev	7.722965287616889
OPENEYE_Name	(4-benzylpiperazin-4-ium-1-yl)-(6-methoxy-1~{H}-indol-5-yl)methanone
SMILES	c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)c3cc4cc[nH]c4cc3OC
Canonical_SMILES	COc1cc2[nH]ccc2cc1C(=O)N1CC[NH+](CC1)Cc1ccccc1
InChI	1/C21H23N3O2/c1-26-20-14-19-17(7-8-22-19)13-18(20)21(25)24-11-9-23(10-12-24)15-16-5-3-2-4-6-16/h2-8,13-14,22H,9-12,15H2,1H3/p+1/fC21H24N3O2/h23H/q+1
InChI_3D	1S/C21H23N3O2/c1-26-20-14-19-17(7-8-22-19)13-18(20)21(25)24-11-9-23(10-12-24)15-16-5-3-2-4-6-16/h2-8,13-14,22H,9-12,15H2,1H3/p+1
AuxInfo	1/1/N:20,1,2,3,4,5,6,9,18,19,16,17,7,8,21,12,10,11,13,14,15,22,24,23,25,26/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s6d7;s7;d4s5;d8s10;s8d11;s11;;;s16;s17;;s12;s9s13;s15s16s17;s18s19s21;d15;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s24;/rC:1.5623,-7.5237,0;.5785,-7.7036,0;1.9039,-6.5838,0;-.0702,-6.9357,0;1.2551,-5.816,0;2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;;.2648,-5.988,0;1.736,1.0058,0;0,1.0058,0;-1.5143,-.8772,0;-.6447,-2.3735,0;-2.3795,-2.376,0;-.6433,-3.3786,0;-2.3781,-3.3811,0;-.8705,2.5032,0;-.3805,-5.2242,0;2.6938,1.3169,0;-1.5128,-1.8772,0;-1.5099,-3.8874,0;-2.381,-.3784,0;-.8675,1.5032,0;1.885,-7.9057,0;.4098,-8.1742,0;2.3961,-6.4961,0;-.562,-7.0256,0;1.426,-5.3461,0;2.8483,-.788,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;-.4753,-1.9031,0;-.1521,-2.4592,0;-2.8719,-2.4631,0;-2.5503,-1.9061,0;-.1512,-3.2901,0;-.4698,-3.8476,0;-2.5502,-3.8506,0;-2.8704,-3.2941,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;-.7625,-5.5468,0;.0014,-4.9015,0;2.8483,1.7924,0;-1.8315,-4.2703,0;
Duplicates	CHEMBL106328_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106328_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106328_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106328_p7.sdf