CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193911_p0 (2536467)

Formula C₂₂H₂₅N₃O

MW 347.46

InChIKey ZXWVKIBFYOVNCI-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.6331

PSA 60.05

MR 105.27

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.95556

PM7_Total_Energy_ev -3893.52189

PM7_Electronic_Energy_ev -31745.98383

PM7_Dipole_Debye 5.65705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.149

PM7_COSMO_Area_square_ang 394.04

PM7_COSMO_Volue_cubic_ang 447.81

PM7_Electron_Affinity_ev 0.149

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -4.3945

PM7_Electronigativity_ev 4.3945

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 2.2743646508067363

OPENEYE_Name ~{N}-[[4-(aminomethyl)phenyl]methyl]-1-benzyl-2,5-dimethyl-pyrrole-3-carboxamide

SMILES c1ccc(cc1)Cn2c(cc(c2C)C(=O)NCc3ccc(cc3)CN)C

Canonical_SMILES NCc1ccc(cc1)CNC(=O)c1cc(n(c1C)Cc1ccccc1)C

InChI 1/C22H25N3O/c1-16-12-21(17(2)25(16)15-20-6-4-3-5-7-20)22(26)24-14-19-10-8-18(13-23)9-11-19/h3-12H,13-15,23H2,1-2H3,(H,24,26)/f/h24H

InChI_3D 1S/C22H25N3O/c1-16-12-21(17(2)25(16)15-20-6-4-3-5-7-20)22(26)24-14-19-10-8-18(13-23)9-11-19/h3-12H,13-15,23H2,1-2H3,(H,24,26)

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,9,10,21,22,20,15,16,13,14,12,11,17,24,25,23,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s10;d4s5;s6d7;s8d9;d10;d11;s11;s15;s16;s12;s13;s14;s15s16s20;s21;s17s22;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;/rC:.4947,5.553,0;1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;3.9443,-4.0582,0;2.5394,-5.0763,0;3.3544,-3.2443,0;1.9496,-4.2624,0;;1.0015,0,0;.4977,3.5426,0;3.5338,-4.9701,0;2.3541,-3.3422,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;.4993,2.5426,0;4.1206,-5.7798,0;1.7673,-2.5325,0;.5008,1.5426,0;4.7074,-6.5896,0;1.1805,-1.7228,0;2.583,-.7064,0;.4939,6.053,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;4.4417,-4.0073,0;2.3362,-5.5331,0;3.5597,-2.7883,0;1.4524,-4.3155,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.9993,2.5434,0;-.0007,2.5418,0;3.7158,-6.0732,0;4.5255,-5.4864,0;2.1721,-2.2391,0;1.3624,-2.8259,0;4.5035,-7.0461,0;5.2047,-6.5379,0;.6831,-1.7744,0;

Duplicates CHEMBL5193911_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193911_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193911_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193911_p0.sdf

Formula	C₂₂H₂₅N₃O
MW	347.46
InChIKey	ZXWVKIBFYOVNCI-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.6331
PSA	60.05
MR	105.27
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.95556
PM7_Total_Energy_ev	-3893.52189
PM7_Electronic_Energy_ev	-31745.98383
PM7_Dipole_Debye	5.65705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.149
PM7_COSMO_Area_square_ang	394.04
PM7_COSMO_Volue_cubic_ang	447.81
PM7_Electron_Affinity_ev	0.149
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-4.3945
PM7_Electronigativity_ev	4.3945
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	2.2743646508067363
OPENEYE_Name	~{N}-[[4-(aminomethyl)phenyl]methyl]-1-benzyl-2,5-dimethyl-pyrrole-3-carboxamide
SMILES	c1ccc(cc1)Cn2c(cc(c2C)C(=O)NCc3ccc(cc3)CN)C
Canonical_SMILES	NCc1ccc(cc1)CNC(=O)c1cc(n(c1C)Cc1ccccc1)C
InChI	1/C22H25N3O/c1-16-12-21(17(2)25(16)15-20-6-4-3-5-7-20)22(26)24-14-19-10-8-18(13-23)9-11-19/h3-12H,13-15,23H2,1-2H3,(H,24,26)/f/h24H
InChI_3D	1S/C22H25N3O/c1-16-12-21(17(2)25(16)15-20-6-4-3-5-7-20)22(26)24-14-19-10-8-18(13-23)9-11-19/h3-12H,13-15,23H2,1-2H3,(H,24,26)
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,9,10,21,22,20,15,16,13,14,12,11,17,24,25,23,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s10;d4s5;s6d7;s8d9;d10;d11;s11;s15;s16;s12;s13;s14;s15s16s20;s21;s17s22;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;/rC:.4947,5.553,0;1.3629,5.0568,0;-.3721,5.0542,0;1.3645,4.0516,0;-.3705,4.049,0;3.9443,-4.0582,0;2.5394,-5.0763,0;3.3544,-3.2443,0;1.9496,-4.2624,0;;1.0015,0,0;.4977,3.5426,0;3.5338,-4.9701,0;2.3541,-3.3422,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;.4993,2.5426,0;4.1206,-5.7798,0;1.7673,-2.5325,0;.5008,1.5426,0;4.7074,-6.5896,0;1.1805,-1.7228,0;2.583,-.7064,0;.4939,6.053,0;1.7952,5.3081,0;-.8051,5.3041,0;1.7986,3.8036,0;-.8039,3.7996,0;4.4417,-4.0073,0;2.3362,-5.5331,0;3.5597,-2.7883,0;1.4524,-4.3155,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.9993,2.5434,0;-.0007,2.5418,0;3.7158,-6.0732,0;4.5255,-5.4864,0;2.1721,-2.2391,0;1.3624,-2.8259,0;4.5035,-7.0461,0;5.2047,-6.5379,0;.6831,-1.7744,0;
Duplicates	CHEMBL5193911_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193911_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193911_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193911_p0.sdf