CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102860_s0_p7 (2971)

Formula C₁₉H₂₇BrNO

MW 365.33

InChIKey YTONQGWHDGBSSY-SPYZEQBRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 2

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 4.06

logP 4.7972

PSA 24.67

MR 101.929

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.12041

PM7_Total_Energy_ev -3393.29356

PM7_Electronic_Energy_ev -28527.11954

PM7_Dipole_Debye 15.50087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.479

PM7_LUMO_Energy_ev -3.544

PM7_COSMO_Area_square_ang 351.3

PM7_COSMO_Volue_cubic_ang 414.75

PM7_Electron_Affinity_ev 3.544

PM7_Ionization_Energy_ev 11.479

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -7.5115

PM7_Electronigativity_ev 7.5115

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 7.110602678008822

OPENEYE_Name (1~{R},9~{S},10~{R},13~{S})-5-bromo-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-4-ol

SMILES c1c2c(cc(c1O)Br)CC3C(C2(CC[NH+]3CC=C(C)C)C)C

Canonical_SMILES CC(=CC[N@H+]1CC[C@@]2([C@@H]([C@@H]1Cc1c2cc(c(c1)Br)O)C)C)C

InChI 1/C19H26BrNO/c1-12(2)5-7-21-8-6-19(4)13(3)17(21)10-14-9-16(20)18(22)11-15(14)19/h5,9,11,13,17,22H,6-8,10H2,1-4H3/p+1/fC19H27BrNO/h21H/q+1

InChI_3D 1S/C19H26BrNO/c1-12(2)5-7-21-8-6-19(4)13(3)17(21)10-14-9-16(20)18(22)11-15(14)19/h5,9,11,13,17,22H,6-8,10H2,1-4H3/p+1/t13-,17+,19-/m1/s1

AuxInfo 1/1/N:15,16,17,18,7,10,19,11,2,9,1,8,12,4,3,6,13,5,14,22,20,21/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s4;;s10;;s9s12;s3s10s12;s8;s8;s12;s14;s7;s11s13s19;s5;s6;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s20;/rC:1.5455,-.8888,0;.514,.889,0;2.0517,.0022,0;1.536,.8911,0;.5157,-.889,0;;3.61,4.4741,0;4.3796,5.1125,0;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;4.2115,6.0983,0;5.3174,4.7652,0;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;1.797,-1.3209,0;.2637,1.3218,0;3.1411,4.6477,0;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;3.7186,6.0143,0;4.7044,6.1824,0;4.1275,6.5912,0;5.491,5.2341,0;5.1437,4.2964,0;5.7863,4.5916,0;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 CHEMBL102860_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102860_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102860_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102860_s0_p7.sdf

Formula	C₁₉H₂₇BrNO
MW	365.33
InChIKey	YTONQGWHDGBSSY-SPYZEQBRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	2
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	4.06
logP	4.7972
PSA	24.67
MR	101.929
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.12041
PM7_Total_Energy_ev	-3393.29356
PM7_Electronic_Energy_ev	-28527.11954
PM7_Dipole_Debye	15.50087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.479
PM7_LUMO_Energy_ev	-3.544
PM7_COSMO_Area_square_ang	351.3
PM7_COSMO_Volue_cubic_ang	414.75
PM7_Electron_Affinity_ev	3.544
PM7_Ionization_Energy_ev	11.479
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-7.5115
PM7_Electronigativity_ev	7.5115
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	7.110602678008822
OPENEYE_Name	(1~{R},9~{S},10~{R},13~{S})-5-bromo-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-4-ol
SMILES	c1c2c(cc(c1O)Br)CC3C(C2(CC[NH+]3CC=C(C)C)C)C
Canonical_SMILES	CC(=CC[N@H+]1CC[C@@]2([C@@H]([C@@H]1Cc1c2cc(c(c1)Br)O)C)C)C
InChI	1/C19H26BrNO/c1-12(2)5-7-21-8-6-19(4)13(3)17(21)10-14-9-16(20)18(22)11-15(14)19/h5,9,11,13,17,22H,6-8,10H2,1-4H3/p+1/fC19H27BrNO/h21H/q+1
InChI_3D	1S/C19H26BrNO/c1-12(2)5-7-21-8-6-19(4)13(3)17(21)10-14-9-16(20)18(22)11-15(14)19/h5,9,11,13,17,22H,6-8,10H2,1-4H3/p+1/t13-,17+,19-/m1/s1
AuxInfo	1/1/N:15,16,17,18,7,10,19,11,2,9,1,8,12,4,3,6,13,5,14,22,20,21/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s4;;s10;;s9s12;s3s10s12;s8;s8;s12;s14;s7;s11s13s19;s5;s6;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s20;/rC:1.5455,-.8888,0;.514,.889,0;2.0517,.0022,0;1.536,.8911,0;.5157,-.889,0;;3.61,4.4741,0;4.3796,5.1125,0;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;4.2115,6.0983,0;5.3174,4.7652,0;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;1.797,-1.3209,0;.2637,1.3218,0;3.1411,4.6477,0;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;3.7186,6.0143,0;4.7044,6.1824,0;4.1275,6.5912,0;5.491,5.2341,0;5.1437,4.2964,0;5.7863,4.5916,0;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	CHEMBL102860_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102860_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102860_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102860_s0_p7.sdf