CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100125_p7 (132)

Formula C₂₁H₂₆BrN₂O

MW 402.35

InChIKey KSWJWAMENMYHDH-QBZHBHGHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 4.6766

PSA 33.54

MR 110.934

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.59639

PM7_Total_Energy_ev -3814.45805

PM7_Electronic_Energy_ev -31167.0303

PM7_Dipole_Debye 11.44475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.716

PM7_LUMO_Energy_ev -3.418

PM7_COSMO_Area_square_ang 391.47

PM7_COSMO_Volue_cubic_ang 457.18

PM7_Electron_Affinity_ev 3.418

PM7_Ionization_Energy_ev 11.716

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -7.567

PM7_Electronigativity_ev 7.567

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 6.900396360568812

OPENEYE_Name ~{N}-[2-(4-benzylpiperidin-1-ium-1-yl)ethyl]-2-bromo-benzamide

SMILES c1ccc(cc1)CC2CC[NH+](CC2)CCNC(=O)c3ccccc3Br

Canonical_SMILES O=C(c1ccccc1Br)NCC[N@@H+]1CC[C@H](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)/p+1/fC21H26BrN2O/h23-24H/q+1

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)/p+1

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:51nCCCCCCCCCCCCCCCCCCCCCN+NOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:3.0564,-3.6496,0;-5.6783,6.0529,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-5.3436,6.9952,0;-5.0339,5.2881,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-4.3545,7.1747,0;-4.0449,5.4675,0;1.7656,-2.1083,0;-3.7001,6.4117,0;-3.4006,4.7027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-2.4161,4.8783,0;-3.7407,3.7624,0;-2.7162,6.5902,0;3.3774,-4.033,0;-6.1702,5.9636,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-5.6674,7.3762,0;-5.2033,4.8177,0;.9343,-3.1423,0;2.9295,-1.4714,0;-4.1872,7.6458,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.246,5.3485,0;.3221,2.3928,0;

Duplicates CHEMBL100125_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100125_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100125_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100125_p7.sdf

Formula	C₂₁H₂₆BrN₂O
MW	402.35
InChIKey	KSWJWAMENMYHDH-QBZHBHGHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	4.6766
PSA	33.54
MR	110.934
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.59639
PM7_Total_Energy_ev	-3814.45805
PM7_Electronic_Energy_ev	-31167.0303
PM7_Dipole_Debye	11.44475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.716
PM7_LUMO_Energy_ev	-3.418
PM7_COSMO_Area_square_ang	391.47
PM7_COSMO_Volue_cubic_ang	457.18
PM7_Electron_Affinity_ev	3.418
PM7_Ionization_Energy_ev	11.716
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-7.567
PM7_Electronigativity_ev	7.567
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	6.900396360568812
OPENEYE_Name	~{N}-[2-(4-benzylpiperidin-1-ium-1-yl)ethyl]-2-bromo-benzamide
SMILES	c1ccc(cc1)CC2CC[NH+](CC2)CCNC(=O)c3ccccc3Br
Canonical_SMILES	O=C(c1ccccc1Br)NCC[N@@H+]1CC[C@H](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)/p+1/fC21H26BrN2O/h23-24H/q+1
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)/p+1
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:51nCCCCCCCCCCCCCCCCCCCCCN+NOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:3.0564,-3.6496,0;-5.6783,6.0529,0;2.0719,-3.8252,0;3.4021,-2.7112,0;-5.3436,6.9952,0;-5.0339,5.2881,0;1.4265,-3.0545,0;2.7567,-1.9406,0;-4.3545,7.1747,0;-4.0449,5.4675,0;1.7656,-2.1083,0;-3.7001,6.4117,0;-3.4006,4.7027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-2.4161,4.8783,0;-3.7407,3.7624,0;-2.7162,6.5902,0;3.3774,-4.033,0;-6.1702,5.9636,0;1.9011,-4.2951,0;3.8947,-2.6256,0;-5.6674,7.3762,0;-5.2033,4.8177,0;.9343,-3.1423,0;2.9295,-1.4714,0;-4.1872,7.6458,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.246,5.3485,0;.3221,2.3928,0;
Duplicates	CHEMBL100125_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100125_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100125_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100125_p7.sdf