CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100125_p0 (131)

Formula C₂₁H₂₅BrN₂O

MW 401.35

InChIKey KSWJWAMENMYHDH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 4.4624

PSA 32.34

MR 109.971

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.50575

PM7_Total_Energy_ev -3806.89361

PM7_Electronic_Energy_ev -29942.26305

PM7_Dipole_Debye 3.78533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 396.8

PM7_COSMO_Volue_cubic_ang 457.74

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 8.109

PM7_Global_Hardness_ev 4.0545

PM7_Global_Softness_ev 0.24663953631767171

PM7_Chemical_Potential_ev -4.6565

PM7_Electronigativity_ev 4.6565

PM7_Back_Donation_Energy_ev -1.013625

PM7_Electrophilicity_ev 2.6739415772598347

OPENEYE_Name ~{N}-[2-(4-benzyl-1-piperidyl)ethyl]-2-bromo-benzamide

SMILES c1ccc(cc1)CC2CCN(CC2)CCNC(=O)c3ccccc3Br

Canonical_SMILES O=C(c1ccccc1Br)NCCN1CCC(CC1)Cc1ccccc1

InChI 1/C21H25BrN2O/c22-20-9-5-4-8-19(20)21(25)23-12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)/f/h23H

InChI_3D 1S/C21H25BrN2O/c22-20-9-5-4-8-19(20)21(25)23-12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,14,15,21,16,17,20,19,11,18,10,12,13,25,23,22,24/E:(2,3)(6,7)(10,11)(13,14)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s14;s15;s14s15;s11s18;;s20;s16s17s20;s13s21;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s23;/rC:3.0564,-3.6496,0;-1.7381,8.0105,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-.875,8.5155,0;-1.738,7.0104,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-.003,8.0155,0;-.866,6.5104,0;1.7656,-2.1083,0;.0059,7.0104,0;-.866,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;0,5.0104,0;-1.7321,5.0104,0;.8734,6.513,0;3.3774,-4.033,0;-2.1718,8.2592,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-.8772,9.0155,0;-2.1707,6.7598,0;.9343,-3.1423,0;2.9295,-1.4714,0;.4286,8.2681,0;-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;-.321,-.3833,0;.7402,-1.6627,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.433,5.2604,0;

Duplicates CHEMBL100125_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100125_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100125_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100125_p0.sdf

Formula	C₂₁H₂₅BrN₂O
MW	401.35
InChIKey	KSWJWAMENMYHDH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	4.4624
PSA	32.34
MR	109.971
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.50575
PM7_Total_Energy_ev	-3806.89361
PM7_Electronic_Energy_ev	-29942.26305
PM7_Dipole_Debye	3.78533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	396.8
PM7_COSMO_Volue_cubic_ang	457.74
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	8.109
PM7_Global_Hardness_ev	4.0545
PM7_Global_Softness_ev	0.24663953631767171
PM7_Chemical_Potential_ev	-4.6565
PM7_Electronigativity_ev	4.6565
PM7_Back_Donation_Energy_ev	-1.013625
PM7_Electrophilicity_ev	2.6739415772598347
OPENEYE_Name	~{N}-[2-(4-benzyl-1-piperidyl)ethyl]-2-bromo-benzamide
SMILES	c1ccc(cc1)CC2CCN(CC2)CCNC(=O)c3ccccc3Br
Canonical_SMILES	O=C(c1ccccc1Br)NCCN1CCC(CC1)Cc1ccccc1
InChI	1/C21H25BrN2O/c22-20-9-5-4-8-19(20)21(25)23-12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)/f/h23H
InChI_3D	1S/C21H25BrN2O/c22-20-9-5-4-8-19(20)21(25)23-12-15-24-13-10-18(11-14-24)16-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,23,25)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,14,15,21,16,17,20,19,11,18,10,12,13,25,23,22,24/E:(2,3)(6,7)(10,11)(13,14)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s14;s15;s14s15;s11s18;;s20;s16s17s20;s13s21;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s23;/rC:3.0564,-3.6496,0;-1.7381,8.0105,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-.875,8.5155,0;-1.738,7.0104,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-.003,8.0155,0;-.866,6.5104,0;1.7656,-2.1083,0;.0059,7.0104,0;-.866,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;0,5.0104,0;-1.7321,5.0104,0;.8734,6.513,0;3.3774,-4.033,0;-2.1718,8.2592,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-.8772,9.0155,0;-2.1707,6.7598,0;.9343,-3.1423,0;2.9295,-1.4714,0;.4286,8.2681,0;-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;-.321,-.3833,0;.7402,-1.6627,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.433,5.2604,0;
Duplicates	CHEMBL100125_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100125_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100125_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100125_p0.sdf