CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194121_p7 (2536696)

Formula C₁₉H₂₂N₃O₂

MW 324.4

InChIKey MDRNTIORVNLELJ-QOFDUAOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.5338

PSA 67.84

MR 100.917

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.46615

PM7_Total_Energy_ev -3773.36628

PM7_Electronic_Energy_ev -28984.54887

PM7_Dipole_Debye 12.94762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.344

PM7_LUMO_Energy_ev -4.132

PM7_COSMO_Area_square_ang 353.84

PM7_COSMO_Volue_cubic_ang 405.31

PM7_Electron_Affinity_ev 4.132

PM7_Ionization_Energy_ev 12.344

PM7_Energy_Gap_ev 8.212

PM7_Global_Hardness_ev 4.106

PM7_Global_Softness_ev 0.24354603019970775

PM7_Chemical_Potential_ev -8.238

PM7_Electronigativity_ev 8.238

PM7_Back_Donation_Energy_ev -1.0265

PM7_Electrophilicity_ev 8.264082318558208

OPENEYE_Name 4-(4-benzylpiperazin-4-ium-1-carbonyl)benzamide

SMILES c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)c3ccc(cc3)C(=O)N

Canonical_SMILES O=C(c1ccc(cc1)C(=O)N)N1CC[NH+](CC1)Cc1ccccc1

InChI 1/C19H21N3O2/c20-18(23)16-6-8-17(9-7-16)19(24)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,20,23)/p+1/fC19H22N3O2/h21H,20H2/q+1

InChI_3D 1S/C19H21N3O2/c20-18(23)16-6-8-17(9-7-16)19(24)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,20,23)/p+1

AuxInfo 1/1/N:1,2,3,8,9,6,7,4,5,17,18,15,16,19,12,11,10,14,13,22,21,20,24,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;s11;;;s15;s16;s12;s13s15s16;s17s18s19;s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s21;/rC:-2.1995,5.1534,0;-1.2156,5.3318,0;-2.5425,4.214,0;-.6452,-3.3726,0;-1.5127,-1.8701,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;-.5679,4.563,0;-1.8949,3.4452,0;-.6481,-2.3726,0;-2.3892,-3.3778,0;-.9043,3.6158,0;.8674,-1.4976,0;-3.2552,-3.8778,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.2552,-4.8778,0;1.7334,-1.9976,0;-4.1213,-3.3778,0;-2.5217,5.5358,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-.2119,-3.622,0;-1.512,-1.3701,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;-.076,4.6522,0;-2.0664,2.9755,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;-2.8222,-5.1278,0;-3.6882,-5.1278,0;1.1895,1.895,0;

Duplicates CHEMBL5194121_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194121_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194121_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194121_p7.sdf

Formula	C₁₉H₂₂N₃O₂
MW	324.4
InChIKey	MDRNTIORVNLELJ-QOFDUAOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.5338
PSA	67.84
MR	100.917
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.46615
PM7_Total_Energy_ev	-3773.36628
PM7_Electronic_Energy_ev	-28984.54887
PM7_Dipole_Debye	12.94762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.344
PM7_LUMO_Energy_ev	-4.132
PM7_COSMO_Area_square_ang	353.84
PM7_COSMO_Volue_cubic_ang	405.31
PM7_Electron_Affinity_ev	4.132
PM7_Ionization_Energy_ev	12.344
PM7_Energy_Gap_ev	8.212
PM7_Global_Hardness_ev	4.106
PM7_Global_Softness_ev	0.24354603019970775
PM7_Chemical_Potential_ev	-8.238
PM7_Electronigativity_ev	8.238
PM7_Back_Donation_Energy_ev	-1.0265
PM7_Electrophilicity_ev	8.264082318558208
OPENEYE_Name	4-(4-benzylpiperazin-4-ium-1-carbonyl)benzamide
SMILES	c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)c3ccc(cc3)C(=O)N
Canonical_SMILES	O=C(c1ccc(cc1)C(=O)N)N1CC[NH+](CC1)Cc1ccccc1
InChI	1/C19H21N3O2/c20-18(23)16-6-8-17(9-7-16)19(24)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,20,23)/p+1/fC19H22N3O2/h21H,20H2/q+1
InChI_3D	1S/C19H21N3O2/c20-18(23)16-6-8-17(9-7-16)19(24)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,20,23)/p+1
AuxInfo	1/1/N:1,2,3,8,9,6,7,4,5,17,18,15,16,19,12,11,10,14,13,22,21,20,24,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;s11;;;s15;s16;s12;s13s15s16;s17s18s19;s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s21;/rC:-2.1995,5.1534,0;-1.2156,5.3318,0;-2.5425,4.214,0;-.6452,-3.3726,0;-1.5127,-1.8701,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;-.5679,4.563,0;-1.8949,3.4452,0;-.6481,-2.3726,0;-2.3892,-3.3778,0;-.9043,3.6158,0;.8674,-1.4976,0;-3.2552,-3.8778,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.2552,-4.8778,0;1.7334,-1.9976,0;-4.1213,-3.3778,0;-2.5217,5.5358,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-.2119,-3.622,0;-1.512,-1.3701,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;-.076,4.6522,0;-2.0664,2.9755,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;-2.8222,-5.1278,0;-3.6882,-5.1278,0;1.1895,1.895,0;
Duplicates	CHEMBL5194121_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194121_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194121_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194121_p7.sdf