CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106328_p0 (6653)

Formula C₂₁H₂₃N₃O₂

MW 349.43

InChIKey HDESVHGUWVZPSL-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 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.0103

PSA 48.57

MR 110.208

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.38867

PM7_Total_Energy_ev -4037.7546

PM7_Electronic_Energy_ev -33175.49416

PM7_Dipole_Debye 4.56141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 369.79

PM7_COSMO_Volue_cubic_ang 432.21

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 8.32

PM7_Global_Hardness_ev 4.16

PM7_Global_Softness_ev 0.2403846153846154

PM7_Chemical_Potential_ev -4.519

PM7_Electronigativity_ev 4.519

PM7_Back_Donation_Energy_ev -1.04

PM7_Electrophilicity_ev 2.4544905048076924

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

SMILES c1ccc(cc1)CN2CCN(CC2)C(=O)c3cc4cc[nH]c4cc3OC

Canonical_SMILES COc1cc2[nH]ccc2cc1C(=O)N1CCN(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

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

AuxInfo 1/0/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)/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.5041,-7.8978,0;-2.3723,-7.4015,0;-.6374,-7.399,0;-2.3738,-6.3963,0;-.6388,-6.3938,0;2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;;-1.507,-5.8874,0;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;-1.5085,-4.8874,0;2.6938,1.3169,0;-1.5128,-1.8772,0;-1.5099,-3.8874,0;-2.381,-.3784,0;-.8675,1.5032,0;-1.5034,-8.3978,0;-2.8046,-7.6528,0;-.2043,-7.649,0;-2.8079,-6.1482,0;-.2054,-6.1445,0;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;-2.0085,-4.8881,0;-1.0085,-4.8867,0;2.8483,1.7924,0;

Duplicates CHEMBL106328_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106328_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106328_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106328_p0.sdf

Formula	C₂₁H₂₃N₃O₂
MW	349.43
InChIKey	HDESVHGUWVZPSL-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	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.0103
PSA	48.57
MR	110.208
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.38867
PM7_Total_Energy_ev	-4037.7546
PM7_Electronic_Energy_ev	-33175.49416
PM7_Dipole_Debye	4.56141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	369.79
PM7_COSMO_Volue_cubic_ang	432.21
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	8.32
PM7_Global_Hardness_ev	4.16
PM7_Global_Softness_ev	0.2403846153846154
PM7_Chemical_Potential_ev	-4.519
PM7_Electronigativity_ev	4.519
PM7_Back_Donation_Energy_ev	-1.04
PM7_Electrophilicity_ev	2.4544905048076924
OPENEYE_Name	(4-benzylpiperazin-1-yl)-(6-methoxy-1~{H}-indol-5-yl)methanone
SMILES	c1ccc(cc1)CN2CCN(CC2)C(=O)c3cc4cc[nH]c4cc3OC
Canonical_SMILES	COc1cc2[nH]ccc2cc1C(=O)N1CCN(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
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
AuxInfo	1/0/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)/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-1.5041,-7.8978,0;-2.3723,-7.4015,0;-.6374,-7.399,0;-2.3738,-6.3963,0;-.6388,-6.3938,0;2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;;-1.507,-5.8874,0;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;-1.5085,-4.8874,0;2.6938,1.3169,0;-1.5128,-1.8772,0;-1.5099,-3.8874,0;-2.381,-.3784,0;-.8675,1.5032,0;-1.5034,-8.3978,0;-2.8046,-7.6528,0;-.2043,-7.649,0;-2.8079,-6.1482,0;-.2054,-6.1445,0;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;-2.0085,-4.8881,0;-1.0085,-4.8867,0;2.8483,1.7924,0;
Duplicates	CHEMBL106328_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106328_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106328_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106328_p0.sdf