CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103715_s0_p7 (3827)

Formula C₂₁H₂₅BrNO

MW 387.34

InChIKey NSACQIZSURMXBW-XVTQWEDRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 5.0312

PSA 24.67

MR 107.662

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.90433

PM7_Total_Energy_ev -3611.51024

PM7_Electronic_Energy_ev -30716.69068

PM7_Dipole_Debye 13.67196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.496

PM7_LUMO_Energy_ev -3.803

PM7_COSMO_Area_square_ang 356.86

PM7_COSMO_Volue_cubic_ang 427.17

PM7_Electron_Affinity_ev 3.803

PM7_Ionization_Energy_ev 11.496

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -7.6495

PM7_Electronigativity_ev 7.6495

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 7.606245970362667

OPENEYE_Name (1~{R},9~{S},10~{R},13~{S})-10-benzyl-5-bromo-1,13-dimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-4-ol

SMILES c1ccc(cc1)C[NH+]2CCC3(c4cc(c(cc4CC2C3C)Br)O)C

Canonical_SMILES C[C@@H]1[C@@H]2Cc3c([C@]1(C)CC[N@@H+]2Cc1ccccc1)cc(c(c3)Br)O

InChI 1/C21H24BrNO/c1-14-19-11-16-10-18(22)20(24)12-17(16)21(14,2)8-9-23(19)13-15-6-4-3-5-7-15/h3-7,10,12,14,19,24H,8-9,11,13H2,1-2H3/p+1/fC21H25BrNO/h23H/q+1

InChI_3D 1S/C21H24BrNO/c1-14-19-11-16-10-18(22)20(24)12-17(16)21(14,2)8-9-23(19)13-15-6-4-3-5-7-15/h3-7,10,12,14,19,24H,8-9,11,13H2,1-2H3/p+1/t14-,19+,21-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,14,15,7,13,6,21,16,10,9,8,12,17,11,18,24,22,23/E:(4,5)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s9;;s14;;s13s16;s8s14s16;s16;s18;s10;s15s17s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s23;s22;/rC:3.272,6.4559,0;4.2108,6.1113,0;2.5005,5.8196,0;4.3798,5.1204,0;2.6695,4.8287,0;1.5455,-.8888,0;.514,.889,0;2.0517,.0022,0;1.536,.8911,0;3.61,4.4741,0;.5157,-.889,0;;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;-1,-.0007,0;3.188,6.9487,0;4.5952,6.4311,0;2.0319,5.9939,0;4.8492,4.9481,0;2.2837,4.5106,0;1.797,-1.3209,0;.2637,1.3218,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;5.2295,1.6272,0;4.5871,2.3935,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;4.271,3.5724,0;3.2852,3.4042,0;.2672,-2.1883,0;4.5424,1.9334,0;

Duplicates CHEMBL103715_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103715_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103715_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103715_s0_p7.sdf

Formula	C₂₁H₂₅BrNO
MW	387.34
InChIKey	NSACQIZSURMXBW-XVTQWEDRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	5.0312
PSA	24.67
MR	107.662
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.90433
PM7_Total_Energy_ev	-3611.51024
PM7_Electronic_Energy_ev	-30716.69068
PM7_Dipole_Debye	13.67196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.496
PM7_LUMO_Energy_ev	-3.803
PM7_COSMO_Area_square_ang	356.86
PM7_COSMO_Volue_cubic_ang	427.17
PM7_Electron_Affinity_ev	3.803
PM7_Ionization_Energy_ev	11.496
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-7.6495
PM7_Electronigativity_ev	7.6495
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	7.606245970362667
OPENEYE_Name	(1~{R},9~{S},10~{R},13~{S})-10-benzyl-5-bromo-1,13-dimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-4-ol
SMILES	c1ccc(cc1)C[NH+]2CCC3(c4cc(c(cc4CC2C3C)Br)O)C
Canonical_SMILES	C[C@@H]1[C@@H]2Cc3c([C@]1(C)CC[N@@H+]2Cc1ccccc1)cc(c(c3)Br)O
InChI	1/C21H24BrNO/c1-14-19-11-16-10-18(22)20(24)12-17(16)21(14,2)8-9-23(19)13-15-6-4-3-5-7-15/h3-7,10,12,14,19,24H,8-9,11,13H2,1-2H3/p+1/fC21H25BrNO/h23H/q+1
InChI_3D	1S/C21H24BrNO/c1-14-19-11-16-10-18(22)20(24)12-17(16)21(14,2)8-9-23(19)13-15-6-4-3-5-7-15/h3-7,10,12,14,19,24H,8-9,11,13H2,1-2H3/p+1/t14-,19+,21-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,14,15,7,13,6,21,16,10,9,8,12,17,11,18,24,22,23/E:(4,5)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s9;;s14;;s13s16;s8s14s16;s16;s18;s10;s15s17s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s23;s22;/rC:3.272,6.4559,0;4.2108,6.1113,0;2.5005,5.8196,0;4.3798,5.1204,0;2.6695,4.8287,0;1.5455,-.8888,0;.514,.889,0;2.0517,.0022,0;1.536,.8911,0;3.61,4.4741,0;.5157,-.889,0;;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;-1,-.0007,0;3.188,6.9487,0;4.5952,6.4311,0;2.0319,5.9939,0;4.8492,4.9481,0;2.2837,4.5106,0;1.797,-1.3209,0;.2637,1.3218,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;5.2295,1.6272,0;4.5871,2.3935,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;4.271,3.5724,0;3.2852,3.4042,0;.2672,-2.1883,0;4.5424,1.9334,0;
Duplicates	CHEMBL103715_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103715_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103715_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103715_s0_p7.sdf