CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07757 (7239)

Formula C₁₇H₁₉BrO₂

MW 335.24

InChIKey FTEBGBCQCYMDPH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 4.5938

PSA 37.3

MR 85.56

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.43982

PM7_Total_Energy_ev -3157.81311

PM7_Electronic_Energy_ev -23223.10785

PM7_Dipole_Debye 4.55173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 308.24

PM7_COSMO_Volue_cubic_ang 352.95

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -4.9465

PM7_Electronigativity_ev 4.9465

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 3.015883427831875

OPENEYE_Name (9~{a}~{S})-4-bromo-9~{a}-butyl-7-hydroxy-2,9-dihydro-1~{H}-fluoren-3-one

SMILES c1cc(cc2c1C3=C(C(=O)CCC3(C2)CCCC)Br)O

Canonical_SMILES CCCC[C@]12CCC(=O)C(=C2c2c(C1)cc(cc2)O)Br

InChI 1/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3

InChI_3D 1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1

AuxInfo 1/0/N:14,16,17,2,1,11,15,12,3,10,5,6,4,9,7,8,13,20,19,18/rA:39cCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s5;s9;s11;s7s10s12;;s13;s14;s15s16;d9;s6;s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:1.2916,-1.175,0;.3065,-.9587,0;.6786,.7423,0;1.9631,-.4291,0;1.6566,.5296,0;;2.9631,-.4326,0;3.631,-1.1862,0;4.6229,-.9863,0;2.4666,1.122,0;4.9434,-.0258,0;4.2719,.7349,0;3.2835,.528,0;4.2792,5.1725,0;3.6503,2.2391,0;4.0696,4.1947,0;3.8599,3.2169,0;5.2851,-1.7356,0;-.9769,.2139,0;3.3132,-2.1344,0;1.4445,-1.651,0;-.0302,-1.3284,0;.527,1.2188,0;2.1313,1.4929,0;2.8009,1.4938,0;5.2548,.3654,0;5.3829,-.2643,0;4.0871,1.1995,0;4.6979,.9966,0;3.7903,5.2773,0;4.7681,5.0677,0;4.384,5.6614,0;3.1614,2.3439,0;4.1392,2.1343,0;4.5584,4.0899,0;3.5807,4.2995,0;3.371,3.3217,0;4.3488,3.1121,0;-1.3137,-.1556,0;

Duplicates DB07757

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07757.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07757.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07757.sdf

Formula	C₁₇H₁₉BrO₂
MW	335.24
InChIKey	FTEBGBCQCYMDPH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	4.5938
PSA	37.3
MR	85.56
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.43982
PM7_Total_Energy_ev	-3157.81311
PM7_Electronic_Energy_ev	-23223.10785
PM7_Dipole_Debye	4.55173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	308.24
PM7_COSMO_Volue_cubic_ang	352.95
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-4.9465
PM7_Electronigativity_ev	4.9465
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	3.015883427831875
OPENEYE_Name	(9~{a}~{S})-4-bromo-9~{a}-butyl-7-hydroxy-2,9-dihydro-1~{H}-fluoren-3-one
SMILES	c1cc(cc2c1C3=C(C(=O)CCC3(C2)CCCC)Br)O
Canonical_SMILES	CCCC[C@]12CCC(=O)C(=C2c2c(C1)cc(cc2)O)Br
InChI	1/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3
InChI_3D	1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1
AuxInfo	1/0/N:14,16,17,2,1,11,15,12,3,10,5,6,4,9,7,8,13,20,19,18/rA:39cCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s5;s9;s11;s7s10s12;;s13;s14;s15s16;d9;s6;s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:1.2916,-1.175,0;.3065,-.9587,0;.6786,.7423,0;1.9631,-.4291,0;1.6566,.5296,0;;2.9631,-.4326,0;3.631,-1.1862,0;4.6229,-.9863,0;2.4666,1.122,0;4.9434,-.0258,0;4.2719,.7349,0;3.2835,.528,0;4.2792,5.1725,0;3.6503,2.2391,0;4.0696,4.1947,0;3.8599,3.2169,0;5.2851,-1.7356,0;-.9769,.2139,0;3.3132,-2.1344,0;1.4445,-1.651,0;-.0302,-1.3284,0;.527,1.2188,0;2.1313,1.4929,0;2.8009,1.4938,0;5.2548,.3654,0;5.3829,-.2643,0;4.0871,1.1995,0;4.6979,.9966,0;3.7903,5.2773,0;4.7681,5.0677,0;4.384,5.6614,0;3.1614,2.3439,0;4.1392,2.1343,0;4.5584,4.0899,0;3.5807,4.2995,0;3.371,3.3217,0;4.3488,3.1121,0;-1.3137,-.1556,0;
Duplicates	DB07757
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07757.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07757.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07757.sdf