CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103455_s0_p0 (3556)

Formula C₂₁H₂₄BrNO

MW 386.33

InChIKey WHEMVNOXXPKYIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 4.817

PSA 23.47

MR 106.699

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.71972

PM7_Total_Energy_ev -3603.77876

PM7_Electronic_Energy_ev -30529.18092

PM7_Dipole_Debye 2.31996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.402

PM7_LUMO_Energy_ev -0.318

PM7_COSMO_Area_square_ang 348.75

PM7_COSMO_Volue_cubic_ang 425.34

PM7_Electron_Affinity_ev 0.318

PM7_Ionization_Energy_ev 8.402

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -4.36

PM7_Electronigativity_ev 4.36

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 2.3515091538842157

OPENEYE_Name (1~{R},9~{S},10~{R},13~{S})-10-benzyl-3-bromo-1,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol

SMILES c1ccc(cc1)CN2CCC3(c4c(ccc(c4Br)O)CC2C3C)C

Canonical_SMILES C[C@@H]1[C@@H]2Cc3c([C@]1(C)CCN2Cc1ccccc1)c(Br)c(cc3)O

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

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

AuxInfo 1/0/N:19,20,1,2,3,5,6,4,7,14,15,13,21,16,10,8,17,11,9,12,18,24,22,23/E:(4,5)(6,7)/rA:48cCCCCCCCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d8;d5s6;s7;s9d11;s8;;s14;;s13s16;s9s14s16;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;/rC:6.4676,5.877,0;6.967,5.0106,0;5.4676,5.8836,0;.514,.889,0;6.4612,4.1419,0;4.9618,5.015,0;;1.536,.8911,0;2.0517,.0022,0;5.456,4.1397,0;.5157,-.889,0;1.5455,-.8888,0;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;4.9529,3.2755,0;4.0723,1.7632,0;.0167,-1.7556,0;2.0486,-1.753,0;6.7192,6.3091,0;7.467,5.0095,0;5.2199,6.3179,0;.2637,1.3218,0;6.7109,3.7087,0;4.4619,5.0183,0;-.5,-.0004,0;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;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;5.385,3.0239,0;4.5208,3.5271,0;.2672,-2.1883,0;

Duplicates CHEMBL103455_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103455_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103455_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103455_s0_p0.sdf

Formula	C₂₁H₂₄BrNO
MW	386.33
InChIKey	WHEMVNOXXPKYIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	4.817
PSA	23.47
MR	106.699
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.71972
PM7_Total_Energy_ev	-3603.77876
PM7_Electronic_Energy_ev	-30529.18092
PM7_Dipole_Debye	2.31996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.402
PM7_LUMO_Energy_ev	-0.318
PM7_COSMO_Area_square_ang	348.75
PM7_COSMO_Volue_cubic_ang	425.34
PM7_Electron_Affinity_ev	0.318
PM7_Ionization_Energy_ev	8.402
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-4.36
PM7_Electronigativity_ev	4.36
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	2.3515091538842157
OPENEYE_Name	(1~{R},9~{S},10~{R},13~{S})-10-benzyl-3-bromo-1,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol
SMILES	c1ccc(cc1)CN2CCC3(c4c(ccc(c4Br)O)CC2C3C)C
Canonical_SMILES	C[C@@H]1[C@@H]2Cc3c([C@]1(C)CCN2Cc1ccccc1)c(Br)c(cc3)O
InChI	1/C21H24BrNO/c1-14-17-12-16-8-9-18(24)20(22)19(16)21(14,2)10-11-23(17)13-15-6-4-3-5-7-15/h3-9,14,17,24H,10-13H2,1-2H3
InChI_3D	1S/C21H24BrNO/c1-14-17-12-16-8-9-18(24)20(22)19(16)21(14,2)10-11-23(17)13-15-6-4-3-5-7-15/h3-9,14,17,24H,10-13H2,1-2H3/t14-,17+,21-/m1/s1
AuxInfo	1/0/N:19,20,1,2,3,5,6,4,7,14,15,13,21,16,10,8,17,11,9,12,18,24,22,23/E:(4,5)(6,7)/rA:48cCCCCCCCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d8;d5s6;s7;s9d11;s8;;s14;;s13s16;s9s14s16;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;/rC:6.4676,5.877,0;6.967,5.0106,0;5.4676,5.8836,0;.514,.889,0;6.4612,4.1419,0;4.9618,5.015,0;;1.536,.8911,0;2.0517,.0022,0;5.456,4.1397,0;.5157,-.889,0;1.5455,-.8888,0;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;4.9529,3.2755,0;4.0723,1.7632,0;.0167,-1.7556,0;2.0486,-1.753,0;6.7192,6.3091,0;7.467,5.0095,0;5.2199,6.3179,0;.2637,1.3218,0;6.7109,3.7087,0;4.4619,5.0183,0;-.5,-.0004,0;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;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;5.385,3.0239,0;4.5208,3.5271,0;.2672,-2.1883,0;
Duplicates	CHEMBL103455_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103455_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103455_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103455_s0_p0.sdf